diff --git a/tests/sisl/io/siesta/stdout-charges/README.md b/tests/sisl/io/siesta/stdout-charges/README.md
new file mode 100644
index 00000000..03ac8d0c
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/README.md
@@ -0,0 +1,10 @@
+This folder contains a collection of output files with different charges (Mulliken, Hirshfeld, Voronoi), necessary for the testing of the charge parsing routines in the `stdoutSileSiesta` class.
+
+The logic behind the naming convention of the files is,
+`_md`: The charges are written at each molecular dynamics step
+`_scf`: The charges are written at each SCF step
+`_pol`: Spin polarized (colinear spin)
+`_nc`: Non-colinear spin
+`_soc`: Spin-orbit coupling
+
+All tests were run with Siesta-5.0.0-beta1 (https://gitlab.com/siesta-project/siesta/-/releases/5.0.0-beta1) with pseudopotential files in the PSML format taken from the PseudoDojo (NC FR (ONCVPSP v0.4), PBE, standard).
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..e764673d
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:414282e05967b0a658c9ce6705bc2bf4fae1d99139907b4d65e2125f21c96e21
+size 108677
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..8f0697cd
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9a9580e0c15f5e359d87841945802114baea52768f2fd8ea6e6dfbf971f71224
+size 80239
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..0b897dd5
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bc47fea5a975d9ef7eb246547c7050394a657f6141eca8b602a44a4d6aa71c34
+size 80181
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/mulliken_voronoi_hirshfeld_md.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/mulliken_voronoi_hirshfeld_md.fdf
new file mode 100644
index 00000000..0d7a21d9
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/mulliken_voronoi_hirshfeld_md.fdf
@@ -0,0 +1,24 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+WriteMullikenPop 1
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/mulliken_voronoi_hirshfeld_md.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/mulliken_voronoi_hirshfeld_md.out
new file mode 100644
index 00000000..1c0b8a19
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md/mulliken_voronoi_hirshfeld_md.out
@@ -0,0 +1,824 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:42:14
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.82540
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+WriteMullikenPop 1
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = none
+redata: Number of spin components = 1
+redata: Time-Reversal Symmetry = T
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -94.951417
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 256.166833
+siesta: Enl = -26.666749
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.369946
+siesta: DUscf = 2.409937
+siesta: DUext = 0.000000
+siesta: Ex = -103.922867
+siesta: Ec = -13.936644
+siesta: Exc = -117.859511
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.180681
+siesta: Etot = -318.829688
+siesta: FreeEng = -318.829688
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.180681 -318.829688 -318.829688 1.276437 -2.939391 1.725271
+timer: Routine,Calls,Time,% = IterSCF 1 0.161 18.42
+ scf: 2 -318.889561 -318.860260 -318.860260 0.047621 -2.595838 1.099112
+ scf: 3 -318.908843 -318.886640 -318.886640 0.088589 -2.031304 0.150634
+ scf: 4 -318.887353 -318.886999 -318.886999 0.005916 -2.048590 0.113566
+ scf: 5 -318.888147 -318.887592 -318.887592 0.017773 -2.092923 0.013360
+ scf: 6 -318.887637 -318.887615 -318.887615 0.002531 -2.095630 0.007106
+ scf: 7 -318.887631 -318.887626 -318.887626 0.002169 -2.097519 0.002690
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000030 -2.097271 0.002230
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000016 -2.096647 0.001050
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000057 -2.096517 0.000722
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000569105
+max |H_out - H_in| (eV) : 0.0007216228
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03157 4.03157 C
+ 2 0.03157 3.96843 C
+
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016144 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089703
+ Res 2.933885 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089703 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.53 -57.02 0.04 0.00 -0.00 0.00
+(Free)E + p*V (eV/cell) -316.0475
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.809 0.187 0.703 0.798 0.803 0.238 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+ 2 3.999 0.808 0.187 0.705 0.797 0.803 0.236 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364924
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515652 -318.287567 -318.287567 0.313672 -2.019680 0.433178
+ scf: 2 -318.308431 -318.300353 -318.300353 0.034873 -2.039675 0.120228
+ scf: 3 -318.302156 -318.301363 -318.301363 0.007302 -2.032795 0.010546
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000101 -2.031775 0.007563
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000257 -2.029317 0.000676
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000011 -2.029339 0.000464
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000109818
+max |H_out - H_in| (eV) : 0.0004642572
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00001 3.99999 C
+ 2 -0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01383 4.01383 C
+ 2 0.01383 3.98617 C
+
+
+siesta: E_KS(eV) = -318.3014
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128262
+ Res 6.996570 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128262 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 -0.00 0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.807 0.192 0.885 0.793 0.631 0.071 0.207 0.299
+ 0.044 0.000 0.004 0.000 0.067
+ 2 4.000 0.807 0.193 0.883 0.793 0.634 0.073 0.207 0.296
+ 0.044 0.000 0.004 0.000 0.066
+
+mulliken: Qtot = 8.000
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190305
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213292 -318.980157 -318.980157 0.232259 -2.047424 0.316001
+ scf: 2 -318.990293 -318.986417 -318.986417 0.019474 -2.133862 0.089411
+ scf: 3 -318.987322 -318.986927 -318.986927 0.004257 -2.111406 0.011323
+ scf: 4 -318.986929 -318.986928 -318.986928 0.000104 -2.109833 0.007946
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000216 -2.106610 0.001371
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000026 -2.106600 0.000968
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000261594
+max |H_out - H_in| (eV) : 0.0009680239
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00000 4.00000 C
+ 2 0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00428 4.00428 C
+ 2 0.00429 3.99571 C
+
+
+siesta: E_KS(eV) = -318.9869
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010504 0.000000 0.000000
+----------------------------------------
+ Max 0.519609
+ Res 0.296980 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519609 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.809 0.186 0.756 0.798 0.747 0.190 0.202 0.197
+ 0.055 0.000 0.005 0.000 0.055
+ 2 4.000 0.809 0.186 0.757 0.798 0.746 0.188 0.202 0.199
+ 0.055 0.000 0.005 0.000 0.055
+
+mulliken: Qtot = 8.000
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214517 0.00000000 -0.00000000 1 1 C
+ 1.40207492 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050394
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050394
+siesta: Hartree = 1023.813532
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512854
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519609 -0.000000 0.000000
+siesta: 2 -0.509105 0.000000 0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010504 0.000000 0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 0.000000 -0.000000
+siesta: 0.000000 -0.057789 -0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715244 0.04043493 eV/Ang**3
+siesta: 59.52477390 64.78390417 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 9.695
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 9.682 9.682 100.00
+Setup 1 0.090 0.090 0.93
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 3.197 9.591 99.06
+geom_init 3 0.451 1.352 13.96
+state_init 3 0.034 0.101 1.05
+hsparse 3 0.001 0.002 0.02
+overlap 3 0.032 0.097 1.00
+Setup_H0 3 0.261 0.784 8.10
+naefs 6 0.000 0.000 0.01
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.107 1.11
+nlefsm 6 0.019 0.111 1.15
+DHSCF_Init 3 0.200 0.601 6.20
+DHSCF1 3 0.023 0.068 0.70
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.178 0.533 5.50
+REMESH 3 0.009 0.027 0.28
+REORD 107 0.000 0.010 0.10
+PHION 3 0.144 0.432 4.46
+COMM_BSC 127 0.000 0.008 0.09
+POISON 31 0.009 0.277 2.86
+fft 62 0.004 0.245 2.53
+setup_H 25 0.157 3.927 40.56
+DHSCF 28 0.309 8.643 89.27
+DHSCF3 28 0.176 4.934 50.96
+rhoofd 28 0.085 2.381 24.60
+XC 28 0.005 0.142 1.46
+GXC-CellXC 28 0.005 0.133 1.37
+gridxc@cellXC 28 0.005 0.133 1.37
+vmat 28 0.058 1.613 16.66
+IterSCF 22 0.158 3.472 35.87
+compute_dm 22 0.000 0.008 0.08
+diagon 22 0.000 0.006 0.06
+r-eigvec 22 0.000 0.005 0.05
+r-buildHS 22 0.000 0.000 0.00
+rdiag 22 0.000 0.004 0.05
+rdiag1 22 0.000 0.000 0.00
+rdiag2 22 0.000 0.000 0.01
+rdiag3 22 0.000 0.003 0.03
+rdiag4 22 0.000 0.000 0.00
+r-buildD 22 0.000 0.001 0.01
+MIXER 19 0.000 0.001 0.01
+PostSCF 3 1.588 4.765 49.22
+partial-charges 3 0.168 0.504 5.21
+DHSCF4 3 1.236 3.709 38.31
+dfscf 3 1.220 3.660 37.81
+overfsm 3 0.004 0.011 0.12
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.01
+siesta_move 3 0.000 0.000 0.00
+Analysis 1 0.000 0.000 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:42:24
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..e764673d
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:414282e05967b0a658c9ce6705bc2bf4fae1d99139907b4d65e2125f21c96e21
+size 108677
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..8f0697cd
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9a9580e0c15f5e359d87841945802114baea52768f2fd8ea6e6dfbf971f71224
+size 80239
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..0b897dd5
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bc47fea5a975d9ef7eb246547c7050394a657f6141eca8b602a44a4d6aa71c34
+size 80181
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/mulliken_voronoi_hirshfeld_md_scf.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/mulliken_voronoi_hirshfeld_md_scf.fdf
new file mode 100644
index 00000000..fcd83348
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/mulliken_voronoi_hirshfeld_md_scf.fdf
@@ -0,0 +1,25 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/mulliken_voronoi_hirshfeld_md_scf.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/mulliken_voronoi_hirshfeld_md_scf.out
new file mode 100644
index 00000000..386054a1
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf/mulliken_voronoi_hirshfeld_md_scf.out
@@ -0,0 +1,1468 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_md_scf
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:42:25
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.93302
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = none
+redata: Number of spin components = 1
+redata: Time-Reversal Symmetry = T
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00130 4.00130 C
+ 2 0.00131 3.99869 C
+
+
+stepf: Fermi-Dirac step function
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03285 4.03285 C
+ 2 0.03286 3.96714 C
+
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -94.951417
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 256.166833
+siesta: Enl = -26.666749
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.369946
+siesta: DUscf = 2.409937
+siesta: DUext = 0.000000
+siesta: Ex = -103.922867
+siesta: Ec = -13.936644
+siesta: Exc = -117.859511
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.180681
+siesta: Etot = -318.829688
+siesta: FreeEng = -318.829688
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.180681 -318.829688 -318.829688 1.276437 -2.939391 1.725271
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.762 0.235 0.767 0.738 0.870 0.171 0.262 0.076
+ 0.062 0.000 0.004 0.000 0.053
+ 2 3.999 0.760 0.236 0.769 0.738 0.871 0.169 0.262 0.075
+ 0.062 0.000 0.004 0.000 0.053
+
+mulliken: Qtot = 8.000
+timer: Routine,Calls,Time,% = IterSCF 1 0.349 28.37
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03249 4.03249 C
+ 2 0.03250 3.96750 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.889561 -318.860260 -318.860260 0.047621 -2.595838 1.099112
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.776 0.221 0.749 0.758 0.851 0.190 0.242 0.096
+ 0.061 0.000 0.004 0.000 0.053
+ 2 3.999 0.774 0.222 0.751 0.758 0.852 0.188 0.242 0.095
+ 0.061 0.000 0.004 0.000 0.053
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03179 4.03179 C
+ 2 0.03179 3.96821 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.908843 -318.886640 -318.886640 0.088589 -2.031304 0.150634
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.803 0.194 0.714 0.793 0.815 0.226 0.207 0.133
+ 0.060 0.000 0.004 0.000 0.052
+ 2 3.999 0.801 0.195 0.716 0.793 0.815 0.224 0.207 0.133
+ 0.060 0.000 0.004 0.000 0.052
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03174 4.03174 C
+ 2 0.03175 3.96825 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.887353 -318.886999 -318.886999 0.005916 -2.048590 0.113566
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.804 0.193 0.712 0.794 0.812 0.228 0.206 0.136
+ 0.060 0.000 0.004 0.000 0.051
+ 2 3.999 0.802 0.193 0.714 0.794 0.813 0.226 0.206 0.135
+ 0.060 0.000 0.004 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03160 4.03160 C
+ 2 0.03161 3.96839 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.888147 -318.887592 -318.887592 0.017773 -2.092923 0.013360
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.808 0.188 0.705 0.797 0.805 0.236 0.203 0.144
+ 0.060 0.000 0.005 0.000 0.051
+ 2 3.999 0.806 0.189 0.706 0.797 0.805 0.234 0.203 0.144
+ 0.060 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03158 4.03158 C
+ 2 0.03159 3.96841 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.887637 -318.887615 -318.887615 0.002531 -2.095630 0.007106
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.809 0.187 0.704 0.797 0.803 0.237 0.203 0.145
+ 0.060 0.000 0.005 0.000 0.051
+ 2 3.999 0.807 0.188 0.705 0.797 0.804 0.235 0.203 0.145
+ 0.059 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03157 4.03157 C
+ 2 0.03157 3.96843 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 7 -318.887631 -318.887626 -318.887626 0.002169 -2.097519 0.002690
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.809 0.187 0.703 0.797 0.802 0.238 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+ 2 3.999 0.808 0.187 0.705 0.797 0.803 0.236 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03157 4.03157 C
+ 2 0.03157 3.96843 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000030 -2.097271 0.002230
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.809 0.187 0.703 0.798 0.802 0.238 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+ 2 3.999 0.808 0.187 0.705 0.797 0.803 0.236 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03156 4.03156 C
+ 2 0.03157 3.96843 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000016 -2.096647 0.001050
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.809 0.187 0.703 0.798 0.802 0.238 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+ 2 3.999 0.808 0.187 0.705 0.798 0.803 0.236 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03157 4.03157 C
+ 2 0.03157 3.96843 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000057 -2.096517 0.000722
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.809 0.187 0.703 0.798 0.803 0.238 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+ 2 3.999 0.808 0.187 0.705 0.797 0.803 0.236 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000569105
+max |H_out - H_in| (eV) : 0.0007216228
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.03157 4.03157 C
+ 2 0.03157 3.96843 C
+
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016144 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089703
+ Res 2.933885 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089703 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.53 -57.02 0.04 0.00 -0.00 0.00
+(Free)E + p*V (eV/cell) -316.0475
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.001 0.809 0.187 0.703 0.798 0.803 0.238 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+ 2 3.999 0.808 0.187 0.705 0.797 0.803 0.236 0.202 0.146
+ 0.059 0.000 0.005 0.000 0.051
+
+mulliken: Qtot = 8.000
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364924
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01860 4.01860 C
+ 2 0.01860 3.98140 C
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00002 3.99998 C
+ 2 -0.00001 4.00001 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01303 4.01303 C
+ 2 0.01303 3.98697 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515652 -318.287567 -318.287567 0.313672 -2.019680 0.433178
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.806 0.192 0.882 0.795 0.617 0.078 0.205 0.311
+ 0.040 0.000 0.004 0.000 0.070
+ 2 4.000 0.806 0.192 0.880 0.795 0.620 0.080 0.205 0.307
+ 0.040 0.000 0.004 0.000 0.070
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00002 4.00002 C
+ 2 0.00002 3.99998 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01407 4.01407 C
+ 2 0.01407 3.98593 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.308431 -318.300353 -318.300353 0.034873 -2.039675 0.120228
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.807 0.193 0.885 0.792 0.634 0.070 0.208 0.297
+ 0.045 0.000 0.004 0.000 0.065
+ 2 4.000 0.807 0.193 0.884 0.792 0.637 0.071 0.208 0.294
+ 0.045 0.000 0.004 0.000 0.065
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00000 4.00000 C
+ 2 0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01383 4.01383 C
+ 2 0.01383 3.98617 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.302156 -318.301363 -318.301363 0.007302 -2.032795 0.010546
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.807 0.193 0.885 0.793 0.630 0.071 0.207 0.300
+ 0.044 0.000 0.004 0.000 0.066
+ 2 4.000 0.807 0.193 0.883 0.793 0.633 0.073 0.207 0.296
+ 0.044 0.000 0.004 0.000 0.066
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00000 4.00000 C
+ 2 0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01383 4.01383 C
+ 2 0.01383 3.98617 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000101 -2.031775 0.007563
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.807 0.192 0.885 0.793 0.631 0.071 0.207 0.300
+ 0.044 0.000 0.004 0.000 0.066
+ 2 4.000 0.807 0.193 0.883 0.793 0.634 0.073 0.207 0.296
+ 0.044 0.000 0.004 0.000 0.066
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00001 3.99999 C
+ 2 -0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01382 4.01382 C
+ 2 0.01383 3.98617 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000257 -2.029317 0.000676
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.807 0.192 0.885 0.793 0.631 0.071 0.207 0.299
+ 0.044 0.000 0.004 0.000 0.066
+ 2 4.000 0.807 0.193 0.883 0.793 0.634 0.073 0.207 0.296
+ 0.044 0.000 0.004 0.000 0.066
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00001 3.99999 C
+ 2 -0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01383 4.01383 C
+ 2 0.01383 3.98617 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000011 -2.029339 0.000464
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.807 0.192 0.885 0.793 0.631 0.071 0.207 0.299
+ 0.044 0.000 0.004 0.000 0.067
+ 2 4.000 0.807 0.193 0.883 0.793 0.634 0.073 0.207 0.296
+ 0.044 0.000 0.004 0.000 0.066
+
+mulliken: Qtot = 8.000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000109818
+max |H_out - H_in| (eV) : 0.0004642572
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00001 3.99999 C
+ 2 -0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.01383 4.01383 C
+ 2 0.01383 3.98617 C
+
+
+siesta: E_KS(eV) = -318.3014
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128262
+ Res 6.996570 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128262 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 -0.00 0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.807 0.192 0.885 0.793 0.631 0.071 0.207 0.299
+ 0.044 0.000 0.004 0.000 0.067
+ 2 4.000 0.807 0.193 0.883 0.793 0.634 0.073 0.207 0.296
+ 0.044 0.000 0.004 0.000 0.066
+
+mulliken: Qtot = 8.000
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190305
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00002 3.99998 C
+ 2 -0.00002 4.00002 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00250 3.99750 C
+ 2 -0.00250 4.00250 C
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00003 4.00003 C
+ 2 0.00003 3.99997 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00529 4.00529 C
+ 2 0.00529 3.99471 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213292 -318.980157 -318.980157 0.232259 -2.047424 0.316001
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.810 0.185 0.754 0.801 0.746 0.188 0.199 0.201
+ 0.058 0.000 0.005 0.000 0.052
+ 2 4.000 0.810 0.185 0.756 0.801 0.745 0.187 0.199 0.203
+ 0.058 0.000 0.005 0.000 0.052
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00006 3.99994 C
+ 2 -0.00006 4.00006 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00393 4.00393 C
+ 2 0.00393 3.99607 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.990293 -318.986417 -318.986417 0.019474 -2.133862 0.089411
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.808 0.186 0.756 0.797 0.747 0.190 0.203 0.197
+ 0.054 0.000 0.005 -0.000 0.056
+ 2 4.000 0.808 0.186 0.758 0.797 0.746 0.188 0.203 0.198
+ 0.054 0.000 0.005 -0.000 0.056
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00002 3.99998 C
+ 2 -0.00001 4.00001 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00427 4.00427 C
+ 2 0.00427 3.99573 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.987322 -318.986927 -318.986927 0.004257 -2.111406 0.011323
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.809 0.186 0.756 0.798 0.747 0.190 0.202 0.198
+ 0.055 0.000 0.005 0.000 0.055
+ 2 4.000 0.809 0.186 0.757 0.798 0.746 0.188 0.202 0.199
+ 0.054 0.000 0.005 0.000 0.055
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00001 3.99999 C
+ 2 -0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00428 4.00428 C
+ 2 0.00429 3.99571 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.986929 -318.986928 -318.986928 0.000104 -2.109833 0.007946
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.809 0.186 0.756 0.798 0.747 0.190 0.202 0.198
+ 0.055 0.000 0.005 0.000 0.055
+ 2 4.000 0.809 0.186 0.757 0.798 0.746 0.188 0.202 0.199
+ 0.055 0.000 0.005 0.000 0.055
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00000 4.00000 C
+ 2 0.00001 3.99999 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00429 4.00429 C
+ 2 0.00429 3.99571 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000216 -2.106610 0.001371
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.809 0.186 0.756 0.798 0.747 0.190 0.202 0.197
+ 0.055 0.000 0.005 0.000 0.055
+ 2 4.000 0.809 0.186 0.757 0.798 0.746 0.188 0.202 0.199
+ 0.055 0.000 0.005 0.000 0.055
+
+mulliken: Qtot = 8.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00000 4.00000 C
+ 2 0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00428 4.00428 C
+ 2 0.00429 3.99571 C
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000026 -2.106600 0.000968
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.809 0.186 0.756 0.798 0.747 0.190 0.202 0.197
+ 0.055 0.000 0.005 0.000 0.055
+ 2 4.000 0.809 0.186 0.757 0.798 0.746 0.188 0.202 0.199
+ 0.055 0.000 0.005 0.000 0.055
+
+mulliken: Qtot = 8.000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000261594
+max |H_out - H_in| (eV) : 0.0009680239
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 0.00000 4.00000 C
+ 2 0.00000 4.00000 C
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Species
+ 1 -0.00428 4.00428 C
+ 2 0.00429 3.99571 C
+
+
+siesta: E_KS(eV) = -318.9869
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010504 0.000000 0.000000
+----------------------------------------
+ Max 0.519609
+ Res 0.296980 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519609 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 4.000 0.809 0.186 0.756 0.798 0.747 0.190 0.202 0.197
+ 0.055 0.000 0.005 0.000 0.055
+ 2 4.000 0.809 0.186 0.757 0.798 0.746 0.188 0.202 0.199
+ 0.055 0.000 0.005 0.000 0.055
+
+mulliken: Qtot = 8.000
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214517 0.00000000 -0.00000000 1 1 C
+ 1.40207492 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050394
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050394
+siesta: Hartree = 1023.813532
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512854
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519609 -0.000000 0.000000
+siesta: 2 -0.509105 0.000000 0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010504 0.000000 0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 0.000000 -0.000000
+siesta: 0.000000 -0.057789 -0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715244 0.04043493 eV/Ang**3
+siesta: 59.52477390 64.78390417 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 14.267
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 14.229 14.229 100.00
+Setup 1 0.095 0.095 0.67
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 4.711 14.133 99.33
+geom_init 3 0.630 1.889 13.28
+state_init 3 0.034 0.101 0.71
+hsparse 3 0.001 0.002 0.02
+overlap 3 0.032 0.096 0.68
+Setup_H0 3 0.260 0.781 5.49
+naefs 6 0.000 0.001 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.107 0.75
+nlefsm 6 0.019 0.113 0.79
+DHSCF_Init 3 0.199 0.597 4.19
+DHSCF1 3 0.021 0.062 0.44
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.178 0.534 3.75
+REMESH 3 0.008 0.025 0.17
+REORD 157 0.000 0.017 0.12
+PHION 3 0.146 0.437 3.07
+COMM_BSC 177 0.000 0.016 0.12
+POISON 31 0.011 0.340 2.39
+fft 62 0.005 0.303 2.13
+setup_H 25 0.343 8.572 60.24
+DHSCF 28 0.471 13.188 92.69
+DHSCF3 28 0.342 9.590 67.40
+rhoofd 28 0.089 2.479 17.42
+partial-charges 28 0.175 4.890 34.37
+XC 28 0.005 0.154 1.08
+GXC-CellXC 28 0.005 0.144 1.01
+gridxc@cellXC 28 0.005 0.144 1.01
+vmat 28 0.061 1.698 11.93
+IterSCF 22 0.344 7.575 53.24
+compute_dm 22 0.000 0.006 0.04
+diagon 22 0.000 0.004 0.03
+r-eigvec 22 0.000 0.004 0.03
+r-buildHS 22 0.000 0.000 0.00
+rdiag 22 0.000 0.003 0.02
+rdiag1 22 0.000 0.000 0.00
+rdiag2 22 0.000 0.000 0.00
+rdiag3 22 0.000 0.002 0.02
+rdiag4 22 0.000 0.000 0.00
+r-buildD 22 0.000 0.001 0.00
+MIXER 19 0.000 0.000 0.00
+PostSCF 3 1.556 4.667 32.80
+DHSCF4 3 1.199 3.598 25.29
+dfscf 3 1.181 3.542 24.89
+overfsm 3 0.004 0.012 0.08
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.00
+siesta_move 3 0.000 0.000 0.00
+Analysis 1 0.001 0.001 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:42:39
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..f3a48acc
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:12bed5c38982bc3d49d9ab4f83ec2a6a83b55954726a5c324bd381e7611bea58
+size 253827
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..799f6eb0
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c72df4be775f3e172f393a4c24de623fd552be4e7ad67a86becf685d21bbe736
+size 169229
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..d7436780
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:276f80035f4b6b3791ef42d1cd43ae4f27367f276a811e457e7003f9c261d0f9
+size 169759
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/mulliken_voronoi_hirshfeld_nc_md.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/mulliken_voronoi_hirshfeld_nc_md.fdf
new file mode 100644
index 00000000..e763bb90
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/mulliken_voronoi_hirshfeld_nc_md.fdf
@@ -0,0 +1,25 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 1
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/mulliken_voronoi_hirshfeld_nc_md.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/mulliken_voronoi_hirshfeld_nc_md.out
new file mode 100644
index 00000000..34ef1d39
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md/mulliken_voronoi_hirshfeld_nc_md.out
@@ -0,0 +1,945 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:42:40
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.08635
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 1
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = non-collinear
+redata: Number of spin components = 4
+redata: Time-Reversal Symmetry = F
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+mix.SCF: Spin-component mixing all
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 4.00000 } 4.00000
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -95.507939
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 255.809925
+siesta: Enl = -26.616923
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.091846
+siesta: DUscf = 2.376563
+siesta: DUext = 0.000000
+siesta: Ex = -103.851413
+siesta: Ec = -13.931131
+siesta: Exc = -117.782544
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.112808
+siesta: Etot = -318.815079
+siesta: FreeEng = -318.815079
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.112808 -318.815079 -318.815079 0.861301 -3.985117 3.393007
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+timer: Routine,Calls,Time,% = IterSCF 1 0.584 36.96
+ scf: 2 -318.883235 -318.849574 -318.849574 0.034542 -3.396897 2.351654
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 3 -318.918952 -318.886291 -318.886291 0.080506 -2.089619 0.642405
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 4 -318.887559 -318.886922 -318.886922 0.003907 -2.081432 0.456235
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 5 -318.888332 -318.887612 -318.887612 0.008987 -2.098006 0.046321
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 6 -318.887626 -318.887619 -318.887619 0.000503 -2.098725 0.031213
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 7 -318.887631 -318.887626 -318.887626 0.001061 -2.099159 0.006968
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000054 -2.098410 0.005210
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000148 -2.096434 0.000422
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000004 -2.096357 0.000282
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000039794
+max |H_out - H_in| (eV) : 0.0002817141
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016146 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089627
+ Res 2.933841 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089627 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.47 -56.97 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.0492
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79749 0.00001 -0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 0.000 0.000 0.000
+ 1 8 2px 0.14624 0.00000 -0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 0.000 0.000
+ 2 4 2pz 0.79746 0.00001 -0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 -0.000 0.000 0.000
+ 2 6 2py 0.23592 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 0.000 0.000
+ 2 8 2px 0.14561 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364893
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515643 -318.287565 -318.287565 0.156753 -2.019419 0.433206
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 2 -318.308432 -318.300353 -318.300353 0.017446 -2.039778 0.120237
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 3 -318.302156 -318.301363 -318.301363 0.003653 -2.032813 0.010570
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000050 -2.031787 0.007581
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000128 -2.029317 0.000680
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000006 -2.029339 0.000467
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000055232
+max |H_out - H_in| (eV) : 0.0004673470
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+siesta: E_KS(eV) = -318.3014
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128253
+ Res 6.996565 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128253 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29938 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79274 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07290 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190311
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213290 -318.980158 -318.980158 0.116129 -2.047424 0.316004
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 2 -318.990293 -318.986417 -318.986417 0.009737 -2.133862 0.089412
+ spin moment: {S} , |S| = { 0.00000 0.00000 -0.00000 } 0.00000
+ scf: 3 -318.987323 -318.986928 -318.986928 0.002129 -2.111406 0.011323
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+ scf: 4 -318.986930 -318.986929 -318.986929 0.000052 -2.109833 0.007947
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000108 -2.106610 0.001371
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000013 -2.106600 0.000968
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000130786
+max |H_out - H_in| (eV) : 0.0009680178
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+siesta: E_KS(eV) = -318.9869
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010503 -0.000000 -0.000000
+----------------------------------------
+ Max 0.519554
+ Res 0.296948 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519554 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18607 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75573 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79834 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74705 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18979 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19746 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74563 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18814 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20164 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19898 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214495 -0.00000000 -0.00000000 1 1 C
+ 1.40207469 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050395
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050395
+siesta: Hartree = 1023.813533
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512856
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519554 0.000000 0.000000
+siesta: 2 -0.509050 -0.000000 -0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010503 -0.000000 -0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 -0.000000 0.000000
+siesta: -0.000000 -0.057788 -0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715243 0.04043457 eV/Ang**3
+siesta: 59.52476097 64.78332581 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 21.260
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 27.676 27.676 100.00
+Setup 1 0.094 0.094 0.34
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 9.194 27.581 99.65
+geom_init 3 0.742 2.225 8.04
+state_init 3 0.035 0.104 0.37
+hsparse 3 0.001 0.002 0.01
+overlap 3 0.033 0.099 0.36
+Setup_H0 3 0.260 0.779 2.81
+naefs 6 0.000 0.001 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.109 0.39
+nlefsm 6 0.018 0.111 0.40
+DHSCF_Init 3 0.198 0.593 2.14
+DHSCF1 3 0.023 0.069 0.25
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.174 0.523 1.89
+REMESH 3 0.008 0.024 0.09
+REORD 299 0.000 0.029 0.11
+PHION 3 0.142 0.426 1.54
+COMM_BSC 481 0.000 0.038 0.14
+POISON 31 0.007 0.221 0.80
+fft 62 0.003 0.191 0.69
+setup_H 25 0.565 14.127 51.04
+DHSCF 28 0.798 22.335 80.70
+DHSCF3 28 0.573 16.033 57.93
+rhoofd 28 0.309 8.655 31.27
+XC 28 0.009 0.252 0.91
+GXC-CellXC 28 0.008 0.211 0.76
+gridxc@cellXC 28 0.008 0.211 0.76
+vmat 28 0.220 6.155 22.24
+IterSCF 22 0.777 17.096 61.77
+compute_dm 22 0.196 4.307 15.56
+diagon 22 0.194 4.268 15.42
+cdiag 22 0.193 4.255 15.37
+cdiag1 22 0.000 0.001 0.00
+cdiag2 22 0.192 4.228 15.28
+cdiag3 22 0.001 0.023 0.08
+cdiag4 22 0.000 0.002 0.01
+MIXER 19 0.000 0.001 0.00
+PostSCF 3 2.752 8.257 29.83
+partial-charges 3 0.173 0.520 1.88
+DHSCF4 3 2.101 6.302 22.77
+dfscf 3 2.082 6.245 22.56
+overfsm 3 0.004 0.011 0.04
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.001 0.002 0.01
+siesta_move 3 0.000 0.000 0.00
+Analysis 1 0.000 0.000 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:43:02
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..f3a48acc
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:12bed5c38982bc3d49d9ab4f83ec2a6a83b55954726a5c324bd381e7611bea58
+size 253827
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..799f6eb0
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c72df4be775f3e172f393a4c24de623fd552be4e7ad67a86becf685d21bbe736
+size 169229
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..d7436780
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:276f80035f4b6b3791ef42d1cd43ae4f27367f276a811e457e7003f9c261d0f9
+size 169759
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/mulliken_voronoi_hirshfeld_nc_md_scf.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/mulliken_voronoi_hirshfeld_nc_md_scf.fdf
new file mode 100644
index 00000000..026c076d
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/mulliken_voronoi_hirshfeld_nc_md_scf.fdf
@@ -0,0 +1,26 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/mulliken_voronoi_hirshfeld_nc_md_scf.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/mulliken_voronoi_hirshfeld_nc_md_scf.out
new file mode 100644
index 00000000..f3dd790c
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf/mulliken_voronoi_hirshfeld_nc_md_scf.out
@@ -0,0 +1,2283 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_md_scf
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:43:03
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.30968
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = non-collinear
+redata: Number of spin components = 4
+redata: Time-Reversal Symmetry = F
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+mix.SCF: Spin-component mixing all
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 4.00000 } 4.00000
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 2.00001 0.00000 0.00000 2.00001 C
+ 2 0.00001 3.99999 1.99999 0.00000 0.00000 1.99999 C
+-------------------------------------------------------------------
+ Total 4.00000 0.00000 0.00000 4.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00130 4.00130 2.01207 0.00000 0.00000 2.01207 C
+ 2 0.00131 3.99869 1.98793 0.00000 0.00000 1.98793 C
+-------------------------------------------------------------------
+ Total 4.00000 0.00000 0.00000 4.00000
+
+
+stepf: Fermi-Dirac step function
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03272 4.03272 0.00074 0.00000 0.00000 0.00074 C
+ 2 0.03272 3.96728 0.00074 0.00000 0.00000 -0.00074 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -95.507939
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 255.809925
+siesta: Enl = -26.616923
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.091846
+siesta: DUscf = 2.376563
+siesta: DUext = 0.000000
+siesta: Ex = -103.851413
+siesta: Ec = -13.931131
+siesta: Exc = -117.782544
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.112808
+siesta: Etot = -318.815079
+siesta: FreeEng = -318.815079
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.112808 -318.815079 -318.815079 0.861301 -3.985117 3.393007
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.76904 0.03831 0.000 0.000 -0.038
+ 1 2 2s 0.22839 0.03661 -0.000 0.000 0.037
+ 1 3 2py 0.75827 0.04291 -0.000 0.000 0.043
+ 1 4 2pz 0.74400 0.04941 -0.000 0.000 -0.049
+ 1 5 2px 0.86111 0.04336 -0.000 0.000 0.043
+ 1 6 2py 0.18001 0.04090 0.000 0.000 -0.041
+ 1 7 2pz 0.25596 0.04941 0.000 0.000 0.049
+ 1 8 2px 0.08502 0.04224 0.000 0.000 -0.042
+ 1 9 3Pdxy 0.06182 0.00201 0.000 0.000 -0.002
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00362 0.00169 -0.000 0.000 0.002
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05341 0.00109 0.000 0.000 -0.001
+ 1 Total 4.00070 0.00002 0.000 0.000 0.000
+
+ 2 1 2s 0.76726 0.03835 -0.000 0.000 -0.038
+ 2 2 2s 0.22906 0.03663 0.000 0.000 0.037
+ 2 3 2py 0.76009 0.04291 0.000 0.000 0.043
+ 2 4 2pz 0.74398 0.04941 0.000 0.000 -0.049
+ 2 5 2px 0.86167 0.04335 -0.000 0.000 0.043
+ 2 6 2py 0.17805 0.04091 -0.000 0.000 -0.041
+ 2 7 2pz 0.25598 0.04941 -0.000 0.000 0.049
+ 2 8 2px 0.08440 0.04224 0.000 0.000 -0.042
+ 2 9 3Pdxy 0.06177 0.00201 0.000 0.000 -0.002
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00362 0.00169 0.000 0.000 0.002
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05340 0.00109 -0.000 0.000 -0.001
+ 2 Total 3.99930 0.00002 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+timer: Routine,Calls,Time,% = IterSCF 1 0.791 40.27
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03240 4.03240 0.00058 0.00000 0.00000 0.00058 C
+ 2 0.03240 3.96760 0.00058 0.00000 0.00000 -0.00058 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.883235 -318.849574 -318.849574 0.034542 -3.396897 2.351654
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.78110 0.02948 -0.000 0.000 -0.029
+ 1 2 2s 0.21628 0.02819 0.000 0.000 0.028
+ 1 3 2py 0.74265 0.03270 0.000 0.000 0.033
+ 1 4 2pz 0.76157 0.03850 -0.000 0.000 -0.039
+ 1 5 2px 0.84470 0.03305 -0.000 0.000 0.033
+ 1 6 2py 0.19604 0.03116 -0.000 0.000 -0.031
+ 1 7 2pz 0.23840 0.03850 0.000 0.000 0.038
+ 1 8 2px 0.10200 0.03219 0.000 0.000 -0.032
+ 1 9 3Pdxy 0.06140 0.00154 -0.000 0.000 -0.002
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00368 0.00129 0.000 0.000 0.001
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05284 0.00084 0.000 0.000 -0.001
+ 1 Total 4.00070 0.00001 -0.000 0.000 0.000
+
+ 2 1 2s 0.77933 0.02952 0.000 0.000 -0.030
+ 2 2 2s 0.21694 0.02820 -0.000 0.000 0.028
+ 2 3 2py 0.74447 0.03270 -0.000 0.000 0.033
+ 2 4 2pz 0.76155 0.03850 0.000 0.000 -0.039
+ 2 5 2px 0.84526 0.03304 -0.000 0.000 0.033
+ 2 6 2py 0.19408 0.03117 0.000 0.000 -0.031
+ 2 7 2pz 0.23841 0.03850 -0.000 0.000 0.038
+ 2 8 2px 0.10138 0.03219 0.000 0.000 -0.032
+ 2 9 3Pdxy 0.06135 0.00154 0.000 0.000 -0.002
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00367 0.00129 -0.000 0.000 0.001
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05283 0.00084 0.000 0.000 -0.001
+ 2 Total 3.99930 0.00001 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03162 4.03162 0.00015 0.00000 0.00000 0.00015 C
+ 2 0.03163 3.96837 0.00015 -0.00000 0.00000 -0.00015 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.918952 -318.886291 -318.886291 0.080506 -2.089619 0.642405
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80895 0.00686 0.000 0.000 -0.007
+ 1 2 2s 0.18797 0.00660 -0.000 0.000 0.007
+ 1 3 2py 0.70548 0.00651 0.000 0.000 0.007
+ 1 4 2pz 0.80059 0.01024 0.000 0.000 -0.010
+ 1 5 2px 0.80554 0.00653 -0.000 0.000 0.007
+ 1 6 2py 0.23446 0.00614 -0.000 0.000 -0.006
+ 1 7 2pz 0.19938 0.01024 -0.000 0.000 0.010
+ 1 8 2px 0.14268 0.00631 0.000 0.000 -0.006
+ 1 9 3Pdxy 0.06015 0.00038 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00415 0.00026 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00003 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05131 0.00022 0.000 0.000 -0.000
+ 1 Total 4.00069 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80719 0.00687 -0.000 0.000 -0.007
+ 2 2 2s 0.18862 0.00660 0.000 0.000 0.007
+ 2 3 2py 0.70731 0.00651 -0.000 0.000 0.007
+ 2 4 2pz 0.80057 0.01024 -0.000 0.000 -0.010
+ 2 5 2px 0.80610 0.00653 0.000 0.000 0.007
+ 2 6 2py 0.23249 0.00614 0.000 0.000 -0.006
+ 2 7 2pz 0.19939 0.01024 0.000 0.000 0.010
+ 2 8 2px 0.14205 0.00631 -0.000 0.000 -0.006
+ 2 9 3Pdxy 0.06010 0.00038 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00414 0.00026 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00003 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05129 0.00022 -0.000 0.000 -0.000
+ 2 Total 3.99931 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03160 4.03160 0.00011 -0.00000 0.00000 0.00011 C
+ 2 0.03160 3.96840 0.00011 0.00000 0.00000 -0.00011 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.887559 -318.886922 -318.886922 0.003907 -2.081432 0.456235
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80932 0.00488 0.000 0.000 -0.005
+ 1 2 2s 0.18731 0.00470 -0.000 0.000 0.005
+ 1 3 2py 0.70430 0.00448 0.000 0.000 0.004
+ 1 4 2pz 0.80009 0.00746 -0.000 0.000 -0.007
+ 1 5 2px 0.80427 0.00448 0.000 0.000 0.004
+ 1 6 2py 0.23586 0.00421 -0.000 0.000 -0.004
+ 1 7 2pz 0.19988 0.00746 0.000 0.000 0.007
+ 1 8 2px 0.14414 0.00432 -0.000 0.000 -0.004
+ 1 9 3Pdxy 0.05994 0.00027 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00444 0.00018 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00003 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05112 0.00016 0.000 0.000 -0.000
+ 1 Total 4.00069 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00489 -0.000 0.000 -0.005
+ 2 2 2s 0.18796 0.00470 0.000 0.000 0.005
+ 2 3 2py 0.70613 0.00448 0.000 0.000 0.004
+ 2 4 2pz 0.80007 0.00746 -0.000 0.000 -0.007
+ 2 5 2px 0.80484 0.00448 -0.000 0.000 0.004
+ 2 6 2py 0.23389 0.00421 0.000 0.000 -0.004
+ 2 7 2pz 0.19989 0.00746 0.000 0.000 0.007
+ 2 8 2px 0.14351 0.00432 0.000 0.000 -0.004
+ 2 9 3Pdxy 0.05989 0.00027 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00443 0.00018 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00003 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05111 0.00016 -0.000 0.000 -0.000
+ 2 Total 3.99931 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03155 4.03155 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03155 3.96845 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.888332 -318.887612 -318.887612 0.008987 -2.098006 0.046321
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80998 0.00002 -0.000 0.000 0.000
+ 1 2 2s 0.18594 0.00000 0.000 0.000 -0.000
+ 1 3 2py 0.70176 0.00043 -0.000 0.000 -0.000
+ 1 4 2pz 0.79840 0.00045 0.000 0.000 -0.000
+ 1 5 2px 0.80153 0.00046 0.000 0.000 -0.000
+ 1 6 2py 0.23892 0.00044 0.000 0.000 0.000
+ 1 7 2pz 0.20157 0.00045 -0.000 0.000 0.000
+ 1 8 2px 0.14733 0.00047 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05941 0.00001 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00515 0.00001 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05067 0.00001 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80821 0.00002 0.000 0.000 0.000
+ 2 2 2s 0.18660 0.00000 -0.000 0.000 -0.000
+ 2 3 2py 0.70360 0.00043 0.000 0.000 -0.000
+ 2 4 2pz 0.79837 0.00045 -0.000 0.000 -0.000
+ 2 5 2px 0.80210 0.00046 -0.000 0.000 -0.000
+ 2 6 2py 0.23696 0.00044 -0.000 0.000 0.000
+ 2 7 2pz 0.20158 0.00045 0.000 0.000 0.000
+ 2 8 2px 0.14670 0.00047 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05935 0.00001 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00514 0.00001 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05066 0.00001 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03155 4.03155 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03156 3.96844 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.887626 -318.887619 -318.887619 0.000503 -2.098725 0.031213
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80978 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18615 0.00001 0.000 0.000 0.000
+ 1 3 2py 0.70206 0.00031 -0.000 0.000 -0.000
+ 1 4 2pz 0.79810 0.00036 -0.000 0.000 -0.000
+ 1 5 2px 0.80183 0.00033 -0.000 0.000 -0.000
+ 1 6 2py 0.23862 0.00032 0.000 0.000 0.000
+ 1 7 2pz 0.20187 0.00036 0.000 0.000 0.000
+ 1 8 2px 0.14702 0.00034 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05941 0.00001 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00514 0.00001 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05068 0.00001 0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80801 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18681 0.00001 -0.000 0.000 0.000
+ 2 3 2py 0.70389 0.00031 0.000 0.000 -0.000
+ 2 4 2pz 0.79808 0.00036 0.000 0.000 -0.000
+ 2 5 2px 0.80240 0.00033 0.000 0.000 -0.000
+ 2 6 2py 0.23666 0.00032 -0.000 0.000 0.000
+ 2 7 2pz 0.20188 0.00036 -0.000 0.000 0.000
+ 2 8 2px 0.14638 0.00034 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05936 0.00001 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00514 0.00001 -0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05067 0.00001 -0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 7 -318.887631 -318.887626 -318.887626 0.001061 -2.099159 0.006968
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80937 0.00004 0.000 0.000 -0.000
+ 1 2 2s 0.18657 0.00004 -0.000 0.000 0.000
+ 1 3 2py 0.70267 0.00006 -0.000 0.000 -0.000
+ 1 4 2pz 0.79751 0.00016 0.000 0.000 -0.000
+ 1 5 2px 0.80247 0.00006 0.000 0.000 -0.000
+ 1 6 2py 0.23799 0.00006 0.000 0.000 0.000
+ 1 7 2pz 0.20247 0.00016 -0.000 0.000 0.000
+ 1 8 2px 0.14635 0.00007 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05943 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80760 0.00004 -0.000 0.000 -0.000
+ 2 2 2s 0.18723 0.00004 0.000 0.000 0.000
+ 2 3 2py 0.70450 0.00006 -0.000 0.000 -0.000
+ 2 4 2pz 0.79748 0.00016 0.000 0.000 -0.000
+ 2 5 2px 0.80304 0.00006 -0.000 0.000 -0.000
+ 2 6 2py 0.23603 0.00006 0.000 0.000 0.000
+ 2 7 2pz 0.20248 0.00016 -0.000 0.000 0.000
+ 2 8 2px 0.14572 0.00007 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05938 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05069 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000054 -2.098410 0.005210
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80936 0.00003 -0.000 0.000 -0.000
+ 1 2 2s 0.18659 0.00003 0.000 0.000 0.000
+ 1 3 2py 0.70270 0.00004 0.000 0.000 -0.000
+ 1 4 2pz 0.79750 0.00012 0.000 0.000 -0.000
+ 1 5 2px 0.80250 0.00005 0.000 0.000 -0.000
+ 1 6 2py 0.23796 0.00005 -0.000 0.000 0.000
+ 1 7 2pz 0.20247 0.00012 -0.000 0.000 0.000
+ 1 8 2px 0.14632 0.00005 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05943 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00512 0.00000 -0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80759 0.00003 0.000 0.000 -0.000
+ 2 2 2s 0.18725 0.00003 -0.000 0.000 0.000
+ 2 3 2py 0.70453 0.00004 0.000 0.000 -0.000
+ 2 4 2pz 0.79748 0.00012 -0.000 0.000 -0.000
+ 2 5 2px 0.80307 0.00005 -0.000 0.000 -0.000
+ 2 6 2py 0.23600 0.00005 -0.000 0.000 0.000
+ 2 7 2pz 0.20248 0.00012 0.000 0.000 0.000
+ 2 8 2px 0.14569 0.00005 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05938 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05069 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000148 -2.096434 0.000422
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79748 0.00001 0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 -0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 -0.000 0.000 0.000
+ 1 8 2px 0.14623 0.00000 0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00511 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 0.000 0.000
+ 2 4 2pz 0.79746 0.00001 -0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 0.000 0.000 0.000
+ 2 6 2py 0.23591 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 0.000 0.000
+ 2 8 2px 0.14560 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00510 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000004 -2.096357 0.000282
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79749 0.00001 -0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 0.000 0.000 0.000
+ 1 8 2px 0.14624 0.00000 -0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 0.000 0.000
+ 2 4 2pz 0.79746 0.00001 -0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 -0.000 0.000 0.000
+ 2 6 2py 0.23592 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 0.000 0.000
+ 2 8 2px 0.14561 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000039794
+max |H_out - H_in| (eV) : 0.0002817141
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016146 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089627
+ Res 2.933841 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089627 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.47 -56.97 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.0492
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79749 0.00001 -0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 0.000 0.000 0.000
+ 1 8 2px 0.14624 0.00000 -0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 0.000 0.000
+ 2 4 2pz 0.79746 0.00001 -0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 -0.000 0.000 0.000
+ 2 6 2py 0.23592 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 0.000 0.000
+ 2 8 2px 0.14561 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364893
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01860 4.01860 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01860 3.98140 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00001 4.00001 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01303 4.01303 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01303 3.98697 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515643 -318.287565 -318.287565 0.156753 -2.019419 0.433206
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80631 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.19167 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88165 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79505 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.61676 0.00000 -0.000 0.000 -0.000
+ 1 6 2py 0.07832 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20491 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.31058 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.03996 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00444 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00001 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.07047 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00013 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80589 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19187 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.88008 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79516 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.61973 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.08002 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20485 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.30745 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.03998 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00444 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00001 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.07038 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99987 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00002 4.00002 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00002 3.99998 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01407 4.01407 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01407 3.98593 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.308432 -318.300353 -318.300353 0.017446 -2.039778 0.120237
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80747 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19269 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.88522 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79186 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.63406 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.06956 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20790 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.29679 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04516 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00397 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00024 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06527 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00019 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80709 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19287 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88364 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79193 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63700 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.07124 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20785 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29361 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.04518 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00397 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00023 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06519 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99981 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.302156 -318.301363 -318.301363 0.003653 -2.032813 0.010570
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80712 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19251 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.88453 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79257 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.63050 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.07135 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20723 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.29963 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06641 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00016 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80673 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19270 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88296 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79266 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63346 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07303 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20718 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29647 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04407 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06633 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99984 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000050 -2.031787 0.007581
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80714 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19250 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.88457 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79259 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.63054 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07131 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20721 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.29956 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.04405 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06644 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80674 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19269 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88300 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79268 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63351 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.07300 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20716 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29640 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.04407 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06635 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01382 4.01382 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000128 -2.029317 0.000680
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29939 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79275 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.07291 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000006 -2.029339 0.000467
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29938 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79274 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07290 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000055232
+max |H_out - H_in| (eV) : 0.0004673470
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+siesta: E_KS(eV) = -318.3014
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128253
+ Res 6.996565 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128253 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29938 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79274 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07290 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190311
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00002 4.00002 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00250 3.99750 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00250 4.00250 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00003 4.00003 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00003 3.99997 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00529 4.00529 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00529 3.99471 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213290 -318.980158 -318.980158 0.116129 -2.047424 0.316004
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.81030 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18480 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75409 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.80084 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74645 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18824 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.19915 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.20106 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05777 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00503 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00002 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05231 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00006 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.81033 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18477 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75558 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.80083 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.74499 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18659 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.19913 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.20258 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05773 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00503 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00002 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05235 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99994 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00006 3.99994 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00006 4.00006 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00393 4.00393 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00393 3.99607 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.990293 -318.986417 -318.986417 0.009737 -2.133862 0.089412
+ spin moment: {S} , |S| = { 0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80817 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18644 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75644 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79731 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74696 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.19001 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20265 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.19661 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05359 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00538 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz -0.00000 0.00000 0.000 0.000 -0.000
+ 1 13 3Pdx2-y2 0.05632 0.00000 0.000 0.000 -0.000
+ 1 Total 3.99988 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80815 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18647 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75803 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79740 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.74562 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18838 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20264 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.19814 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05355 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00539 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz -0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05635 0.00000 0.000 0.000 0.000
+ 2 Total 4.00012 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00001 4.00001 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00427 4.00427 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00427 3.99573 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.987323 -318.986928 -318.986928 0.002129 -2.111406 0.011323
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80861 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18609 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75587 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79819 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74692 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18967 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20179 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19758 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05454 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00530 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 3.99997 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80862 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18609 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75741 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79823 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74552 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18802 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20178 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19910 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05450 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00530 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 -0.000
+ 2 Total 4.00003 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.986930 -318.986929 -318.986929 0.000052 -2.109833 0.007947
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80862 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18608 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75583 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79825 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74695 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.18970 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20175 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.19755 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05454 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00529 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 3.99999 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80864 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18608 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75737 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79827 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.74555 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.18805 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20174 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.19907 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05451 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00530 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 -0.000 0.000 0.000
+ 2 Total 4.00001 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00429 4.00429 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000108 -2.106610 0.001371
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18606 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75574 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79835 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74704 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18978 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19748 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74562 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18813 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20164 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19899 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000013 -2.106600 0.000968
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18607 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75573 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79834 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74705 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18979 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19746 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74563 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18814 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20164 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19898 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000130786
+max |H_out - H_in| (eV) : 0.0009680178
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+siesta: E_KS(eV) = -318.9869
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010503 -0.000000 -0.000000
+----------------------------------------
+ Max 0.519554
+ Res 0.296948 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519554 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18607 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75573 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79834 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74705 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18979 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19746 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74563 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18814 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20164 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19898 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214495 -0.00000000 -0.00000000 1 1 C
+ 1.40207469 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050395
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050395
+siesta: Hartree = 1023.813533
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512856
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519554 0.000000 0.000000
+siesta: 2 -0.509050 -0.000000 -0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010503 -0.000000 -0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 -0.000000 0.000000
+siesta: -0.000000 -0.057788 -0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715243 0.04043457 eV/Ang**3
+siesta: 59.52476097 64.78332581 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 26.293
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 29.908 29.908 100.00
+Setup 1 0.092 0.092 0.31
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 9.938 29.814 99.69
+geom_init 3 0.934 2.802 9.37
+state_init 3 0.035 0.104 0.35
+hsparse 3 0.001 0.002 0.01
+overlap 3 0.033 0.099 0.33
+Setup_H0 3 0.265 0.796 2.66
+naefs 6 0.000 0.001 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.111 0.37
+nlefsm 6 0.018 0.111 0.37
+DHSCF_Init 3 0.203 0.608 2.03
+DHSCF1 3 0.022 0.067 0.22
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.180 0.541 1.81
+REMESH 3 0.009 0.026 0.09
+REORD 424 0.000 0.043 0.15
+PHION 3 0.146 0.439 1.47
+COMM_BSC 606 0.000 0.054 0.18
+POISON 31 0.009 0.279 0.93
+fft 62 0.004 0.243 0.81
+setup_H 25 0.761 19.021 63.60
+DHSCF 28 0.983 27.526 92.04
+DHSCF3 28 0.750 21.012 70.26
+rhoofd 28 0.308 8.612 28.79
+partial-charges 28 0.185 5.175 17.30
+XC 28 0.010 0.281 0.94
+GXC-CellXC 28 0.009 0.241 0.80
+gridxc@cellXC 28 0.009 0.240 0.80
+vmat 28 0.230 6.441 21.54
+IterSCF 22 0.839 18.454 61.70
+compute_dm 22 0.060 1.328 4.44
+diagon 22 0.059 1.309 4.38
+cdiag 22 0.059 1.303 4.36
+cdiag1 22 0.000 0.001 0.00
+cdiag2 22 0.057 1.257 4.20
+cdiag3 22 0.002 0.042 0.14
+cdiag4 22 0.000 0.003 0.01
+MIXER 19 0.000 0.001 0.00
+PostSCF 3 2.852 8.555 28.61
+DHSCF4 3 2.171 6.514 21.78
+dfscf 3 2.152 6.455 21.58
+overfsm 3 0.004 0.011 0.04
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.00
+siesta_move 3 0.000 0.000 0.00
+Analysis 1 0.001 0.001 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:43:29
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..f3a48acc
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:12bed5c38982bc3d49d9ab4f83ec2a6a83b55954726a5c324bd381e7611bea58
+size 253827
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..799f6eb0
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c72df4be775f3e172f393a4c24de623fd552be4e7ad67a86becf685d21bbe736
+size 169229
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..d7436780
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:276f80035f4b6b3791ef42d1cd43ae4f27367f276a811e457e7003f9c261d0f9
+size 169759
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/mulliken_voronoi_hirshfeld_nc_scf.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/mulliken_voronoi_hirshfeld_nc_scf.fdf
new file mode 100644
index 00000000..2df28dea
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/mulliken_voronoi_hirshfeld_nc_scf.fdf
@@ -0,0 +1,26 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+#PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/mulliken_voronoi_hirshfeld_nc_scf.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/mulliken_voronoi_hirshfeld_nc_scf.out
new file mode 100644
index 00000000..1cffc341
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf/mulliken_voronoi_hirshfeld_nc_scf.out
@@ -0,0 +1,2253 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_nc_scf
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:43:30
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.58327
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+#PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = non-collinear
+redata: Number of spin components = 4
+redata: Time-Reversal Symmetry = F
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+mix.SCF: Spin-component mixing all
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 4.00000 } 4.00000
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 2.00001 0.00000 0.00000 2.00001 C
+ 2 0.00001 3.99999 1.99999 0.00000 0.00000 1.99999 C
+-------------------------------------------------------------------
+ Total 4.00000 0.00000 0.00000 4.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00130 4.00130 2.01207 0.00000 0.00000 2.01207 C
+ 2 0.00131 3.99869 1.98793 0.00000 0.00000 1.98793 C
+-------------------------------------------------------------------
+ Total 4.00000 0.00000 0.00000 4.00000
+
+
+stepf: Fermi-Dirac step function
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03272 4.03272 0.00074 0.00000 0.00000 0.00074 C
+ 2 0.03272 3.96728 0.00074 0.00000 0.00000 -0.00074 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -95.507939
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 255.809925
+siesta: Enl = -26.616923
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.091846
+siesta: DUscf = 2.376563
+siesta: DUext = 0.000000
+siesta: Ex = -103.851413
+siesta: Ec = -13.931131
+siesta: Exc = -117.782544
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.112808
+siesta: Etot = -318.815079
+siesta: FreeEng = -318.815079
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.112808 -318.815079 -318.815079 0.861301 -3.985117 3.393007
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.76904 0.03831 0.000 0.000 -0.038
+ 1 2 2s 0.22839 0.03661 -0.000 0.000 0.037
+ 1 3 2py 0.75827 0.04291 -0.000 0.000 0.043
+ 1 4 2pz 0.74400 0.04941 -0.000 0.000 -0.049
+ 1 5 2px 0.86111 0.04336 -0.000 0.000 0.043
+ 1 6 2py 0.18001 0.04090 0.000 0.000 -0.041
+ 1 7 2pz 0.25596 0.04941 0.000 0.000 0.049
+ 1 8 2px 0.08502 0.04224 0.000 0.000 -0.042
+ 1 9 3Pdxy 0.06182 0.00201 0.000 0.000 -0.002
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00362 0.00169 -0.000 0.000 0.002
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05341 0.00109 0.000 0.000 -0.001
+ 1 Total 4.00070 0.00002 0.000 0.000 0.000
+
+ 2 1 2s 0.76726 0.03835 -0.000 0.000 -0.038
+ 2 2 2s 0.22906 0.03663 0.000 0.000 0.037
+ 2 3 2py 0.76009 0.04291 0.000 0.000 0.043
+ 2 4 2pz 0.74398 0.04941 0.000 0.000 -0.049
+ 2 5 2px 0.86167 0.04335 -0.000 0.000 0.043
+ 2 6 2py 0.17805 0.04091 -0.000 0.000 -0.041
+ 2 7 2pz 0.25598 0.04941 -0.000 0.000 0.049
+ 2 8 2px 0.08440 0.04224 0.000 0.000 -0.042
+ 2 9 3Pdxy 0.06177 0.00201 0.000 0.000 -0.002
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00362 0.00169 0.000 0.000 0.002
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05340 0.00109 -0.000 0.000 -0.001
+ 2 Total 3.99930 0.00002 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+timer: Routine,Calls,Time,% = IterSCF 1 0.771 39.42
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03240 4.03240 0.00058 0.00000 0.00000 0.00058 C
+ 2 0.03240 3.96760 0.00058 0.00000 0.00000 -0.00058 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.883235 -318.849574 -318.849574 0.034542 -3.396897 2.351654
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.78110 0.02948 -0.000 0.000 -0.029
+ 1 2 2s 0.21628 0.02819 0.000 0.000 0.028
+ 1 3 2py 0.74265 0.03270 0.000 0.000 0.033
+ 1 4 2pz 0.76157 0.03850 -0.000 0.000 -0.039
+ 1 5 2px 0.84470 0.03305 -0.000 0.000 0.033
+ 1 6 2py 0.19604 0.03116 -0.000 0.000 -0.031
+ 1 7 2pz 0.23840 0.03850 0.000 0.000 0.038
+ 1 8 2px 0.10200 0.03219 0.000 0.000 -0.032
+ 1 9 3Pdxy 0.06140 0.00154 -0.000 0.000 -0.002
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00368 0.00129 0.000 0.000 0.001
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05284 0.00084 0.000 0.000 -0.001
+ 1 Total 4.00070 0.00001 -0.000 0.000 0.000
+
+ 2 1 2s 0.77933 0.02952 0.000 0.000 -0.030
+ 2 2 2s 0.21694 0.02820 -0.000 0.000 0.028
+ 2 3 2py 0.74447 0.03270 -0.000 0.000 0.033
+ 2 4 2pz 0.76155 0.03850 0.000 0.000 -0.039
+ 2 5 2px 0.84526 0.03304 -0.000 0.000 0.033
+ 2 6 2py 0.19408 0.03117 0.000 0.000 -0.031
+ 2 7 2pz 0.23841 0.03850 -0.000 0.000 0.038
+ 2 8 2px 0.10138 0.03219 0.000 0.000 -0.032
+ 2 9 3Pdxy 0.06135 0.00154 0.000 0.000 -0.002
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00367 0.00129 -0.000 0.000 0.001
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05283 0.00084 0.000 0.000 -0.001
+ 2 Total 3.99930 0.00001 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03162 4.03162 0.00015 0.00000 0.00000 0.00015 C
+ 2 0.03163 3.96837 0.00015 -0.00000 0.00000 -0.00015 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.918952 -318.886291 -318.886291 0.080506 -2.089619 0.642405
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80895 0.00686 0.000 0.000 -0.007
+ 1 2 2s 0.18797 0.00660 -0.000 0.000 0.007
+ 1 3 2py 0.70548 0.00651 0.000 0.000 0.007
+ 1 4 2pz 0.80059 0.01024 0.000 0.000 -0.010
+ 1 5 2px 0.80554 0.00653 -0.000 0.000 0.007
+ 1 6 2py 0.23446 0.00614 -0.000 0.000 -0.006
+ 1 7 2pz 0.19938 0.01024 -0.000 0.000 0.010
+ 1 8 2px 0.14268 0.00631 0.000 0.000 -0.006
+ 1 9 3Pdxy 0.06015 0.00038 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00415 0.00026 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00003 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05131 0.00022 0.000 0.000 -0.000
+ 1 Total 4.00069 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80719 0.00687 -0.000 0.000 -0.007
+ 2 2 2s 0.18862 0.00660 0.000 0.000 0.007
+ 2 3 2py 0.70731 0.00651 -0.000 0.000 0.007
+ 2 4 2pz 0.80057 0.01024 -0.000 0.000 -0.010
+ 2 5 2px 0.80610 0.00653 0.000 0.000 0.007
+ 2 6 2py 0.23249 0.00614 0.000 0.000 -0.006
+ 2 7 2pz 0.19939 0.01024 0.000 0.000 0.010
+ 2 8 2px 0.14205 0.00631 -0.000 0.000 -0.006
+ 2 9 3Pdxy 0.06010 0.00038 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00414 0.00026 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00003 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05129 0.00022 -0.000 0.000 -0.000
+ 2 Total 3.99931 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03160 4.03160 0.00011 -0.00000 0.00000 0.00011 C
+ 2 0.03160 3.96840 0.00011 0.00000 0.00000 -0.00011 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.887559 -318.886922 -318.886922 0.003907 -2.081432 0.456235
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80932 0.00488 0.000 0.000 -0.005
+ 1 2 2s 0.18731 0.00470 -0.000 0.000 0.005
+ 1 3 2py 0.70430 0.00448 0.000 0.000 0.004
+ 1 4 2pz 0.80009 0.00746 -0.000 0.000 -0.007
+ 1 5 2px 0.80427 0.00448 0.000 0.000 0.004
+ 1 6 2py 0.23586 0.00421 -0.000 0.000 -0.004
+ 1 7 2pz 0.19988 0.00746 0.000 0.000 0.007
+ 1 8 2px 0.14414 0.00432 -0.000 0.000 -0.004
+ 1 9 3Pdxy 0.05994 0.00027 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00444 0.00018 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00003 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05112 0.00016 0.000 0.000 -0.000
+ 1 Total 4.00069 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00489 -0.000 0.000 -0.005
+ 2 2 2s 0.18796 0.00470 0.000 0.000 0.005
+ 2 3 2py 0.70613 0.00448 0.000 0.000 0.004
+ 2 4 2pz 0.80007 0.00746 -0.000 0.000 -0.007
+ 2 5 2px 0.80484 0.00448 -0.000 0.000 0.004
+ 2 6 2py 0.23389 0.00421 0.000 0.000 -0.004
+ 2 7 2pz 0.19989 0.00746 0.000 0.000 0.007
+ 2 8 2px 0.14351 0.00432 0.000 0.000 -0.004
+ 2 9 3Pdxy 0.05989 0.00027 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00443 0.00018 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00003 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05111 0.00016 -0.000 0.000 -0.000
+ 2 Total 3.99931 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03155 4.03155 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03155 3.96845 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.888332 -318.887612 -318.887612 0.008987 -2.098006 0.046321
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80998 0.00002 -0.000 0.000 0.000
+ 1 2 2s 0.18594 0.00000 0.000 0.000 -0.000
+ 1 3 2py 0.70176 0.00043 -0.000 0.000 -0.000
+ 1 4 2pz 0.79840 0.00045 0.000 0.000 -0.000
+ 1 5 2px 0.80153 0.00046 0.000 0.000 -0.000
+ 1 6 2py 0.23892 0.00044 0.000 0.000 0.000
+ 1 7 2pz 0.20157 0.00045 -0.000 0.000 0.000
+ 1 8 2px 0.14733 0.00047 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05941 0.00001 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00515 0.00001 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05067 0.00001 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80821 0.00002 0.000 0.000 0.000
+ 2 2 2s 0.18660 0.00000 -0.000 0.000 -0.000
+ 2 3 2py 0.70360 0.00043 0.000 0.000 -0.000
+ 2 4 2pz 0.79837 0.00045 -0.000 0.000 -0.000
+ 2 5 2px 0.80210 0.00046 -0.000 0.000 -0.000
+ 2 6 2py 0.23696 0.00044 -0.000 0.000 0.000
+ 2 7 2pz 0.20158 0.00045 0.000 0.000 0.000
+ 2 8 2px 0.14670 0.00047 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05935 0.00001 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00514 0.00001 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05066 0.00001 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03155 4.03155 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03156 3.96844 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.887626 -318.887619 -318.887619 0.000503 -2.098725 0.031213
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80978 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18615 0.00001 0.000 0.000 0.000
+ 1 3 2py 0.70206 0.00031 -0.000 0.000 -0.000
+ 1 4 2pz 0.79810 0.00036 -0.000 0.000 -0.000
+ 1 5 2px 0.80183 0.00033 -0.000 0.000 -0.000
+ 1 6 2py 0.23862 0.00032 0.000 0.000 0.000
+ 1 7 2pz 0.20187 0.00036 0.000 0.000 0.000
+ 1 8 2px 0.14702 0.00034 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05941 0.00001 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00514 0.00001 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05068 0.00001 0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80801 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18681 0.00001 -0.000 0.000 0.000
+ 2 3 2py 0.70389 0.00031 0.000 0.000 -0.000
+ 2 4 2pz 0.79808 0.00036 0.000 0.000 -0.000
+ 2 5 2px 0.80240 0.00033 0.000 0.000 -0.000
+ 2 6 2py 0.23666 0.00032 -0.000 0.000 0.000
+ 2 7 2pz 0.20188 0.00036 -0.000 0.000 0.000
+ 2 8 2px 0.14638 0.00034 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05936 0.00001 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00514 0.00001 -0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05067 0.00001 -0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 7 -318.887631 -318.887626 -318.887626 0.001061 -2.099159 0.006968
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80937 0.00004 0.000 0.000 -0.000
+ 1 2 2s 0.18657 0.00004 -0.000 0.000 0.000
+ 1 3 2py 0.70267 0.00006 -0.000 0.000 -0.000
+ 1 4 2pz 0.79751 0.00016 0.000 0.000 -0.000
+ 1 5 2px 0.80247 0.00006 0.000 0.000 -0.000
+ 1 6 2py 0.23799 0.00006 0.000 0.000 0.000
+ 1 7 2pz 0.20247 0.00016 -0.000 0.000 0.000
+ 1 8 2px 0.14635 0.00007 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05943 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80760 0.00004 -0.000 0.000 -0.000
+ 2 2 2s 0.18723 0.00004 0.000 0.000 0.000
+ 2 3 2py 0.70450 0.00006 -0.000 0.000 -0.000
+ 2 4 2pz 0.79748 0.00016 0.000 0.000 -0.000
+ 2 5 2px 0.80304 0.00006 -0.000 0.000 -0.000
+ 2 6 2py 0.23603 0.00006 0.000 0.000 0.000
+ 2 7 2pz 0.20248 0.00016 -0.000 0.000 0.000
+ 2 8 2px 0.14572 0.00007 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05938 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05069 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000054 -2.098410 0.005210
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80936 0.00003 -0.000 0.000 -0.000
+ 1 2 2s 0.18659 0.00003 0.000 0.000 0.000
+ 1 3 2py 0.70270 0.00004 0.000 0.000 -0.000
+ 1 4 2pz 0.79750 0.00012 0.000 0.000 -0.000
+ 1 5 2px 0.80250 0.00005 0.000 0.000 -0.000
+ 1 6 2py 0.23796 0.00005 -0.000 0.000 0.000
+ 1 7 2pz 0.20247 0.00012 -0.000 0.000 0.000
+ 1 8 2px 0.14632 0.00005 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05943 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00512 0.00000 -0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80759 0.00003 0.000 0.000 -0.000
+ 2 2 2s 0.18725 0.00003 -0.000 0.000 0.000
+ 2 3 2py 0.70453 0.00004 0.000 0.000 -0.000
+ 2 4 2pz 0.79748 0.00012 -0.000 0.000 -0.000
+ 2 5 2px 0.80307 0.00005 -0.000 0.000 -0.000
+ 2 6 2py 0.23600 0.00005 -0.000 0.000 0.000
+ 2 7 2pz 0.20248 0.00012 0.000 0.000 0.000
+ 2 8 2px 0.14569 0.00005 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05938 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05069 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000148 -2.096434 0.000422
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79748 0.00001 0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 -0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 -0.000 0.000 0.000
+ 1 8 2px 0.14623 0.00000 0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00511 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 0.000 0.000
+ 2 4 2pz 0.79746 0.00001 -0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 0.000 0.000 0.000
+ 2 6 2py 0.23591 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 0.000 0.000
+ 2 8 2px 0.14560 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00510 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000004 -2.096357 0.000282
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79749 0.00001 -0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 0.000 0.000 0.000
+ 1 8 2px 0.14624 0.00000 -0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 0.000 0.000
+ 2 4 2pz 0.79746 0.00001 -0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 -0.000 0.000 0.000
+ 2 6 2py 0.23592 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 0.000 0.000
+ 2 8 2px 0.14561 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000039794
+max |H_out - H_in| (eV) : 0.0002817141
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016146 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089627
+ Res 2.933841 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089627 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.47 -56.97 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.0492
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79749 0.00001 -0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 0.000 0.000 0.000
+ 1 8 2px 0.14624 0.00000 -0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 0.000 0.000
+ 2 4 2pz 0.79746 0.00001 -0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 -0.000 0.000 0.000
+ 2 6 2py 0.23592 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 0.000 0.000
+ 2 8 2px 0.14561 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364893
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01860 4.01860 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01860 3.98140 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00001 4.00001 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01303 4.01303 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01303 3.98697 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515643 -318.287565 -318.287565 0.156753 -2.019419 0.433206
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80631 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.19167 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88165 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79505 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.61676 0.00000 -0.000 0.000 -0.000
+ 1 6 2py 0.07832 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20491 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.31058 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.03996 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00444 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00001 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.07047 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00013 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80589 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19187 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.88008 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79516 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.61973 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.08002 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20485 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.30745 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.03998 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00444 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00001 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.07038 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99987 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00002 4.00002 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00002 3.99998 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01407 4.01407 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01407 3.98593 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.308432 -318.300353 -318.300353 0.017446 -2.039778 0.120237
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80747 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19269 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.88522 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79186 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.63406 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.06956 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20790 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.29679 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04516 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00397 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00024 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06527 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00019 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80709 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19287 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88364 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79193 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63700 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.07124 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20785 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29361 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.04518 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00397 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00023 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06519 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99981 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.302156 -318.301363 -318.301363 0.003653 -2.032813 0.010570
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80712 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19251 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.88453 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79257 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.63050 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.07135 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20723 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.29963 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06641 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00016 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80673 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19270 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88296 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79266 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63346 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07303 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20718 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29647 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04407 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06633 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99984 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000050 -2.031787 0.007581
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80714 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19250 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.88457 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79259 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.63054 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07131 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20721 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.29956 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.04405 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06644 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80674 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19269 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88300 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79268 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63351 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.07300 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20716 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29640 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.04407 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06635 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01382 4.01382 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000128 -2.029317 0.000680
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29939 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79275 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.07291 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000006 -2.029339 0.000467
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29938 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79274 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07290 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000055232
+max |H_out - H_in| (eV) : 0.0004673470
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+siesta: E_KS(eV) = -318.3014
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128253
+ Res 6.996565 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128253 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29938 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79274 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07290 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190311
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00002 4.00002 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00250 3.99750 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00250 4.00250 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00003 4.00003 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00003 3.99997 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00529 4.00529 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00529 3.99471 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213290 -318.980158 -318.980158 0.116129 -2.047424 0.316004
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.81030 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18480 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75409 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.80084 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74645 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18824 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.19915 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.20106 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05777 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00503 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00002 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05231 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00006 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.81033 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18477 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75558 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.80083 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.74499 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18659 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.19913 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.20258 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05773 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00503 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00002 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05235 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99994 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00006 3.99994 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00006 4.00006 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00393 4.00393 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00393 3.99607 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.990293 -318.986417 -318.986417 0.009737 -2.133862 0.089412
+ spin moment: {S} , |S| = { 0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80817 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18644 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75644 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79731 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74696 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.19001 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20265 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.19661 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05359 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00538 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz -0.00000 0.00000 0.000 0.000 -0.000
+ 1 13 3Pdx2-y2 0.05632 0.00000 0.000 0.000 -0.000
+ 1 Total 3.99988 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80815 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18647 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75803 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79740 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.74562 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18838 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20264 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.19814 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05355 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00539 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz -0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05635 0.00000 0.000 0.000 0.000
+ 2 Total 4.00012 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00001 4.00001 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00427 4.00427 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00427 3.99573 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.987323 -318.986928 -318.986928 0.002129 -2.111406 0.011323
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80861 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18609 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75587 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79819 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74692 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18967 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20179 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19758 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05454 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00530 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 3.99997 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80862 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18609 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75741 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79823 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74552 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18802 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20178 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19910 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05450 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00530 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 -0.000
+ 2 Total 4.00003 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.986930 -318.986929 -318.986929 0.000052 -2.109833 0.007947
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80862 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18608 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75583 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79825 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74695 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.18970 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20175 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.19755 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05454 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00529 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 3.99999 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80864 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18608 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75737 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79827 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.74555 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.18805 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20174 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.19907 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05451 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00530 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 -0.000 0.000 0.000
+ 2 Total 4.00001 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00429 4.00429 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000108 -2.106610 0.001371
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18606 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75574 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79835 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74704 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18978 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19748 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74562 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18813 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20164 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19899 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 -0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000013 -2.106600 0.000968
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18607 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75573 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79834 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74705 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18979 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19746 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74563 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18814 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20164 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19898 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000130786
+max |H_out - H_in| (eV) : 0.0009680178
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+siesta: E_KS(eV) = -318.9869
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010503 -0.000000 -0.000000
+----------------------------------------
+ Max 0.519554
+ Res 0.296948 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519554 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18607 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75573 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79834 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74705 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18979 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19746 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz -0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74563 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18814 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20164 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19898 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214495 -0.00000000 -0.00000000 1 1 C
+ 1.40207469 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050395
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050395
+siesta: Hartree = 1023.813533
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512856
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519554 0.000000 0.000000
+siesta: 2 -0.509050 -0.000000 -0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010503 -0.000000 -0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 -0.000000 0.000000
+siesta: -0.000000 -0.057788 -0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715243 0.04043457 eV/Ang**3
+siesta: 59.52476097 64.78332581 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 -0.00000
+
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 26.075
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 29.329 29.329 100.00
+Setup 1 0.094 0.094 0.32
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 9.604 28.811 98.23
+geom_init 3 0.941 2.822 9.62
+state_init 3 0.035 0.105 0.36
+hsparse 3 0.001 0.002 0.01
+overlap 3 0.034 0.101 0.34
+Setup_H0 3 0.268 0.804 2.74
+naefs 6 0.000 0.001 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.109 0.37
+nlefsm 6 0.019 0.115 0.39
+DHSCF_Init 3 0.204 0.613 2.09
+DHSCF1 3 0.022 0.065 0.22
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.182 0.547 1.87
+REMESH 3 0.008 0.025 0.09
+REORD 418 0.000 0.042 0.14
+PHION 3 0.148 0.444 1.51
+COMM_BSC 608 0.000 0.053 0.18
+POISON 32 0.008 0.271 0.92
+fft 64 0.004 0.235 0.80
+setup_H 25 0.762 19.050 64.95
+DHSCF 29 0.944 27.389 93.39
+DHSCF3 29 0.721 20.913 71.31
+rhoofd 29 0.311 9.017 30.74
+partial-charges 26 0.182 4.737 16.15
+XC 29 0.010 0.290 0.99
+GXC-CellXC 29 0.008 0.244 0.83
+gridxc@cellXC 29 0.008 0.244 0.83
+vmat 28 0.230 6.438 21.95
+IterSCF 22 0.819 18.023 61.45
+compute_dm 22 0.040 0.877 2.99
+diagon 22 0.039 0.861 2.94
+cdiag 22 0.039 0.857 2.92
+cdiag1 22 0.000 0.001 0.00
+cdiag2 22 0.037 0.810 2.76
+cdiag3 22 0.002 0.043 0.15
+cdiag4 22 0.000 0.003 0.01
+MIXER 19 0.000 0.001 0.00
+PostSCF 3 2.655 7.964 27.16
+DHSCF4 3 2.159 6.476 22.08
+dfscf 3 2.139 6.417 21.88
+overfsm 3 0.004 0.011 0.04
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.00
+siesta_move 3 0.000 0.000 0.00
+Analysis 1 0.423 0.423 1.44
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:43:56
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..f3a48acc
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:12bed5c38982bc3d49d9ab4f83ec2a6a83b55954726a5c324bd381e7611bea58
+size 253827
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..799f6eb0
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c72df4be775f3e172f393a4c24de623fd552be4e7ad67a86becf685d21bbe736
+size 169229
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..d7436780
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:276f80035f4b6b3791ef42d1cd43ae4f27367f276a811e457e7003f9c261d0f9
+size 169759
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/mulliken_voronoi_hirshfeld_none.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/mulliken_voronoi_hirshfeld_none.fdf
new file mode 100644
index 00000000..aff91eb8
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/mulliken_voronoi_hirshfeld_none.fdf
@@ -0,0 +1,25 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop f
+WriteVoronoiPop f
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 0
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/mulliken_voronoi_hirshfeld_none.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/mulliken_voronoi_hirshfeld_none.out
new file mode 100644
index 00000000..d09bdd3e
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none/mulliken_voronoi_hirshfeld_none.out
@@ -0,0 +1,779 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_none
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:43:57
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.85467
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop f
+WriteVoronoiPop f
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+Spin non-colinear
+WriteMullikenPop 0
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = non-collinear
+redata: Number of spin components = 4
+redata: Time-Reversal Symmetry = F
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = NO
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+mix.SCF: Spin-component mixing all
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 4.00000 } 4.00000
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -95.507939
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 255.809925
+siesta: Enl = -26.616923
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.091846
+siesta: DUscf = 2.376563
+siesta: DUext = 0.000000
+siesta: Ex = -103.851413
+siesta: Ec = -13.931131
+siesta: Exc = -117.782544
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.112808
+siesta: Etot = -318.815079
+siesta: FreeEng = -318.815079
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.112808 -318.815079 -318.815079 0.861301 -3.985117 3.393007
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+timer: Routine,Calls,Time,% = IterSCF 1 0.580 36.94
+ scf: 2 -318.883235 -318.849574 -318.849574 0.034542 -3.396897 2.351654
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 3 -318.918952 -318.886291 -318.886291 0.080506 -2.089619 0.642405
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 4 -318.887559 -318.886922 -318.886922 0.003907 -2.081432 0.456235
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 5 -318.888332 -318.887612 -318.887612 0.008987 -2.098006 0.046321
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 6 -318.887626 -318.887619 -318.887619 0.000503 -2.098725 0.031213
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 7 -318.887631 -318.887626 -318.887626 0.001061 -2.099159 0.006968
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000054 -2.098410 0.005210
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000148 -2.096434 0.000422
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000004 -2.096357 0.000282
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000039794
+max |H_out - H_in| (eV) : 0.0002817141
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016146 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089627
+ Res 2.933841 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089627 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.47 -56.97 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.0492
+Target enthalpy (eV/cell) -318.8876
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364893
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515643 -318.287565 -318.287565 0.156753 -2.019419 0.433206
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 2 -318.308432 -318.300353 -318.300353 0.017446 -2.039778 0.120237
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 3 -318.302156 -318.301363 -318.301363 0.003653 -2.032813 0.010570
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000050 -2.031787 0.007581
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000128 -2.029317 0.000680
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000006 -2.029339 0.000467
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000055232
+max |H_out - H_in| (eV) : 0.0004673470
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+siesta: E_KS(eV) = -318.3014
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128253
+ Res 6.996565 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128253 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190311
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213290 -318.980158 -318.980158 0.116129 -2.047424 0.316004
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+ scf: 2 -318.990293 -318.986417 -318.986417 0.009737 -2.133862 0.089412
+ spin moment: {S} , |S| = { 0.00000 0.00000 -0.00000 } 0.00000
+ scf: 3 -318.987323 -318.986928 -318.986928 0.002129 -2.111406 0.011323
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+ scf: 4 -318.986930 -318.986929 -318.986929 0.000052 -2.109833 0.007947
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000108 -2.106610 0.001371
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000013 -2.106600 0.000968
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000130786
+max |H_out - H_in| (eV) : 0.0009680178
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+siesta: E_KS(eV) = -318.9869
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010503 -0.000000 -0.000000
+----------------------------------------
+ Max 0.519554
+ Res 0.296948 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519554 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214495 -0.00000000 -0.00000000 1 1 C
+ 1.40207469 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050395
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050395
+siesta: Hartree = 1023.813533
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512856
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519554 0.000000 0.000000
+siesta: 2 -0.509050 -0.000000 -0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010503 -0.000000 -0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 -0.000000 0.000000
+siesta: -0.000000 -0.057788 -0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715243 0.04043457 eV/Ang**3
+siesta: 59.52476097 64.78332581 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+ spin moment: {S} , |S| = { -0.00000 0.00000 -0.00000 } 0.00000
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 21.521
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 26.463 26.463 100.00
+Setup 1 0.095 0.095 0.36
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 8.789 26.367 99.64
+geom_init 3 0.761 2.282 8.62
+state_init 3 0.034 0.101 0.38
+hsparse 3 0.001 0.002 0.01
+overlap 3 0.032 0.096 0.36
+Setup_H0 3 0.264 0.791 2.99
+naefs 6 0.000 0.000 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.108 0.41
+nlefsm 6 0.018 0.110 0.41
+DHSCF_Init 3 0.203 0.608 2.30
+DHSCF1 3 0.022 0.065 0.25
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.181 0.543 2.05
+REMESH 3 0.009 0.026 0.10
+REORD 284 0.000 0.028 0.11
+PHION 3 0.147 0.440 1.66
+COMM_BSC 466 0.000 0.035 0.13
+POISON 31 0.007 0.232 0.88
+fft 62 0.003 0.200 0.76
+setup_H 25 0.580 14.510 54.83
+DHSCF 28 0.802 22.465 84.89
+DHSCF3 28 0.571 15.979 60.38
+rhoofd 28 0.317 8.880 33.55
+XC 28 0.009 0.265 1.00
+GXC-CellXC 28 0.008 0.224 0.85
+gridxc@cellXC 28 0.008 0.224 0.85
+vmat 28 0.229 6.423 24.27
+IterSCF 22 0.731 16.079 60.76
+compute_dm 22 0.134 2.955 11.16
+diagon 22 0.132 2.910 11.00
+cdiag 22 0.131 2.883 10.89
+cdiag1 22 0.000 0.001 0.00
+cdiag2 22 0.127 2.791 10.55
+cdiag3 22 0.003 0.060 0.23
+cdiag4 22 0.001 0.030 0.11
+MIXER 19 0.000 0.001 0.00
+PostSCF 3 2.668 8.004 30.25
+DHSCF4 3 2.162 6.486 24.51
+dfscf 3 2.142 6.427 24.29
+overfsm 3 0.004 0.011 0.04
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.00
+siesta_move 3 0.000 0.000 0.00
+Analysis 1 0.000 0.000 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:44:19
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..b1796253
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5228c717bae3fceb8144581aa1db013697ebc45942e6ad1aab1cac3715aa411d
+size 181236
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..98d6b1f1
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:10553676d8f59a2c85b64c19b7da0f163e915c0c7d9ea42a629e2aee65a320e2
+size 124428
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..1d94faaf
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5a765ff65afca796fc77eb39d12dff354a6744ee86f8e0d3c1023be2f49b77c2
+size 123884
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/mulliken_voronoi_hirshfeld_pol_md.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/mulliken_voronoi_hirshfeld_pol_md.fdf
new file mode 100644
index 00000000..cad09f6b
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/mulliken_voronoi_hirshfeld_pol_md.fdf
@@ -0,0 +1,25 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+Spin polarized
+WriteMullikenPop 1
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/mulliken_voronoi_hirshfeld_pol_md.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/mulliken_voronoi_hirshfeld_pol_md.out
new file mode 100644
index 00000000..ec195586
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md/mulliken_voronoi_hirshfeld_pol_md.out
@@ -0,0 +1,913 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:44:20
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.08059
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+#PartialChargesAtEverySCFStep t
+Spin polarized
+WriteMullikenPop 1
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = collinear
+redata: Number of spin components = 2
+redata: Time-Reversal Symmetry = T
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Antiferro initial spin density = F
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+mix.SCF: Spin-component mixing all
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.0 0.0 4.00000 } 4.00000
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+stepf: Fermi-Dirac step function
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -95.507939
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 255.809925
+siesta: Enl = -26.616923
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.091846
+siesta: DUscf = 2.376563
+siesta: DUext = 0.000000
+siesta: Ex = -103.851413
+siesta: Ec = -13.931131
+siesta: Exc = -117.782544
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.112808
+siesta: Etot = -318.815079
+siesta: FreeEng = -318.815079
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.112808 -318.815079 -318.815079 0.861301 -3.985117 3.393007
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+timer: Routine,Calls,Time,% = IterSCF 1 0.260 24.37
+ scf: 2 -318.883235 -318.849574 -318.849574 0.034542 -3.396897 2.351654
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 3 -318.918952 -318.886291 -318.886291 0.080506 -2.089619 0.642405
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 4 -318.887559 -318.886922 -318.886922 0.003907 -2.081432 0.456235
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 5 -318.888332 -318.887612 -318.887612 0.008987 -2.098006 0.046321
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 6 -318.887626 -318.887619 -318.887619 0.000503 -2.098725 0.031213
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 7 -318.887631 -318.887626 -318.887626 0.001061 -2.099159 0.006968
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000054 -2.098410 0.005210
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000148 -2.096434 0.000422
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000004 -2.096357 0.000282
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000039794
+max |H_out - H_in| (eV) : 0.0002817141
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03157 4.03157 0.00000 C
+ 2 0.03157 3.96843 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016146 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089627
+ Res 2.933841 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089627 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.47 -56.97 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.0492
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364893
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515643 -318.287565 -318.287565 0.156753 -2.019419 0.433206
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 2 -318.308432 -318.300353 -318.300353 0.017446 -2.039778 0.120237
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 3 -318.302156 -318.301363 -318.301363 0.003653 -2.032813 0.010570
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000050 -2.031787 0.007581
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000128 -2.029317 0.000680
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000006 -2.029339 0.000467
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000055232
+max |H_out - H_in| (eV) : 0.0004673470
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00001 3.99999 0.00000 C
+ 2 -0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01383 4.01383 0.00000 C
+ 2 0.01383 3.98617 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+siesta: E_KS(eV) = -318.3014
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128253
+ Res 6.996565 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128253 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 0.00 0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190311
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213290 -318.980158 -318.980158 0.116129 -2.047424 0.316004
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+ scf: 2 -318.990293 -318.986417 -318.986417 0.009737 -2.133862 0.089412
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+ scf: 3 -318.987323 -318.986928 -318.986928 0.002129 -2.111406 0.011323
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 4 -318.986930 -318.986929 -318.986929 0.000052 -2.109833 0.007947
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000108 -2.106610 0.001371
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000013 -2.106600 0.000968
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000130786
+max |H_out - H_in| (eV) : 0.0009680179
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00000 4.00000 0.00000 C
+ 2 0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00428 4.00428 0.00000 C
+ 2 0.00429 3.99571 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+
+siesta: E_KS(eV) = -318.9869
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010503 0.000000 -0.000000
+----------------------------------------
+ Max 0.519554
+ Res 0.296948 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519554 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214495 -0.00000000 -0.00000000 1 1 C
+ 1.40207469 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050395
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050395
+siesta: Hartree = 1023.813533
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512856
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519554 -0.000000 0.000000
+siesta: 2 -0.509050 0.000000 -0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010503 0.000000 -0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 0.000000 0.000000
+siesta: -0.000000 -0.057788 0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715243 0.04043457 eV/Ang**3
+siesta: 59.52476097 64.78332581 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 13.780
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 13.758 13.758 100.00
+Setup 1 0.095 0.095 0.69
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 4.554 13.662 99.30
+geom_init 3 0.558 1.673 12.16
+state_init 3 0.033 0.100 0.73
+hsparse 3 0.001 0.002 0.02
+overlap 3 0.032 0.095 0.69
+Setup_H0 3 0.265 0.796 5.78
+naefs 6 0.000 0.000 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.105 0.77
+nlefsm 6 0.019 0.111 0.81
+DHSCF_Init 3 0.205 0.614 4.46
+DHSCF1 3 0.022 0.067 0.49
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.182 0.546 3.97
+REMESH 3 0.009 0.026 0.19
+REORD 175 0.000 0.016 0.12
+PHION 3 0.148 0.443 3.22
+COMM_BSC 245 0.000 0.016 0.12
+POISON 31 0.009 0.285 2.07
+fft 62 0.004 0.256 1.86
+setup_H 25 0.265 6.633 48.21
+DHSCF 28 0.454 12.702 92.32
+DHSCF3 28 0.286 8.001 58.16
+rhoofd 28 0.129 3.608 26.23
+XC 28 0.008 0.217 1.58
+GXC-CellXC 28 0.007 0.200 1.46
+gridxc@cellXC 28 0.007 0.200 1.46
+vmat 28 0.117 3.287 23.89
+IterSCF 22 0.267 5.871 42.67
+compute_dm 22 0.001 0.011 0.08
+diagon 22 0.000 0.008 0.06
+r-eigvec 44 0.000 0.007 0.05
+r-buildHS 44 0.000 0.000 0.00
+rdiag 44 0.000 0.007 0.05
+rdiag1 44 0.000 0.000 0.00
+rdiag2 44 0.000 0.001 0.01
+rdiag3 44 0.000 0.005 0.03
+rdiag4 44 0.000 0.000 0.00
+r-buildD 22 0.000 0.001 0.01
+MIXER 19 0.000 0.000 0.00
+PostSCF 3 2.039 6.116 44.46
+partial-charges 3 0.184 0.552 4.01
+DHSCF4 3 1.567 4.700 34.16
+dfscf 3 1.548 4.644 33.75
+overfsm 3 0.004 0.011 0.08
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.01
+siesta_move 3 0.000 0.000 0.00
+Analysis 1 0.001 0.001 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:44:34
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..b1796253
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5228c717bae3fceb8144581aa1db013697ebc45942e6ad1aab1cac3715aa411d
+size 181236
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..98d6b1f1
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:10553676d8f59a2c85b64c19b7da0f163e915c0c7d9ea42a629e2aee65a320e2
+size 124428
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..1d94faaf
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5a765ff65afca796fc77eb39d12dff354a6744ee86f8e0d3c1023be2f49b77c2
+size 123884
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/mulliken_voronoi_hirshfeld_pol_md_scf.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/mulliken_voronoi_hirshfeld_pol_md_scf.fdf
new file mode 100644
index 00000000..da86c6bf
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/mulliken_voronoi_hirshfeld_pol_md_scf.fdf
@@ -0,0 +1,26 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin polarized
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/mulliken_voronoi_hirshfeld_pol_md_scf.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/mulliken_voronoi_hirshfeld_pol_md_scf.out
new file mode 100644
index 00000000..b4d935e8
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf/mulliken_voronoi_hirshfeld_pol_md_scf.out
@@ -0,0 +1,1987 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_pol_md_scf
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:44:35
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.22912
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin polarized
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using (derived) scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+ l= 1 rc= 1.278952 Ekb= -8.399849
+ l= 1 rc= 1.278952 Ekb= -1.755000
+
+PSML: Total number of Kleinman-Bylander projectors: 8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = collinear
+redata: Number of spin components = 2
+redata: Time-Reversal Symmetry = T
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Antiferro initial spin density = F
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+mix.SCF: Spin-component mixing all
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.0 0.0 4.00000 } 4.00000
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 2.00001 C
+ 2 0.00001 3.99999 1.99999 C
+-------------------------------------
+ Total 4.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00130 4.00130 2.01207 C
+ 2 0.00131 3.99869 1.98793 C
+-------------------------------------
+ Total 4.00000
+
+
+stepf: Fermi-Dirac step function
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03272 4.03272 0.00074 C
+ 2 0.03272 3.96728 -0.00074 C
+-------------------------------------
+ Total 0.00000
+
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -95.507939
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 255.809925
+siesta: Enl = -26.616923
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.091846
+siesta: DUscf = 2.376563
+siesta: DUext = 0.000000
+siesta: Ex = -103.851413
+siesta: Ec = -13.931131
+siesta: Exc = -117.782544
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.112808
+siesta: Etot = -318.815079
+siesta: FreeEng = -318.815079
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.112808 -318.815079 -318.815079 0.861301 -3.985117 3.393007
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.365 0.132 0.401 0.347 0.452 0.070 0.153 0.021
+ 0.030 0.000 0.003 0.000 0.026
+ 2 2.000 0.364 0.133 0.402 0.347 0.453 0.069 0.153 0.021
+ 0.030 0.000 0.003 0.000 0.026
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.358 0.397 0.409 0.110 0.103 0.064
+ 0.032 0.000 0.001 0.000 0.027
+ 2 2.000 0.403 0.096 0.359 0.397 0.409 0.109 0.103 0.063
+ 0.032 0.000 0.001 0.000 0.027
+
+mulliken: Qtot = 4.000
+timer: Routine,Calls,Time,% = IterSCF 1 0.448 30.77
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03240 4.03240 0.00058 C
+ 2 0.03240 3.96760 -0.00058 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.883235 -318.849574 -318.849574 0.034542 -3.396897 2.351654
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.376 0.122 0.388 0.362 0.439 0.082 0.138 0.035
+ 0.030 0.000 0.002 0.000 0.026
+ 2 2.000 0.375 0.123 0.389 0.362 0.439 0.081 0.138 0.035
+ 0.030 0.000 0.002 0.000 0.026
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.094 0.355 0.400 0.406 0.114 0.100 0.067
+ 0.031 0.000 0.001 0.000 0.027
+ 2 2.000 0.404 0.094 0.356 0.400 0.406 0.113 0.100 0.067
+ 0.031 0.000 0.001 0.000 0.027
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03162 4.03162 0.00015 C
+ 2 0.03163 3.96837 -0.00015 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.918952 -318.886291 -318.886291 0.080506 -2.089619 0.642405
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.401 0.097 0.356 0.395 0.406 0.114 0.105 0.068
+ 0.030 0.000 0.002 0.000 0.026
+ 2 2.000 0.400 0.098 0.357 0.395 0.406 0.113 0.105 0.068
+ 0.030 0.000 0.002 0.000 0.026
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.408 0.091 0.349 0.405 0.400 0.120 0.095 0.074
+ 0.030 0.000 0.002 0.000 0.026
+ 2 2.000 0.407 0.091 0.350 0.405 0.400 0.119 0.095 0.074
+ 0.030 0.000 0.002 0.000 0.026
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03160 4.03160 0.00011 C
+ 2 0.03160 3.96840 -0.00011 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.887559 -318.886922 -318.886922 0.003907 -2.081432 0.456235
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.402 0.096 0.354 0.396 0.404 0.116 0.104 0.070
+ 0.030 0.000 0.002 0.000 0.025
+ 2 2.000 0.401 0.096 0.355 0.396 0.405 0.115 0.104 0.070
+ 0.030 0.000 0.002 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.407 0.091 0.350 0.404 0.400 0.120 0.096 0.074
+ 0.030 0.000 0.002 0.000 0.026
+ 2 2.000 0.406 0.092 0.351 0.404 0.400 0.119 0.096 0.074
+ 0.030 0.000 0.002 0.000 0.026
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03155 4.03155 0.00000 C
+ 2 0.03155 3.96845 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.888332 -318.887612 -318.887612 0.008987 -2.098006 0.046321
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.120 0.101 0.074
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.093 0.352 0.399 0.401 0.119 0.101 0.074
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.093 0.352 0.399 0.401 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03155 4.03155 0.00000 C
+ 2 0.03156 3.96844 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.887626 -318.887619 -318.887619 0.000503 -2.098725 0.031213
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.074
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.093 0.352 0.399 0.401 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.093 0.352 0.399 0.401 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03157 4.03157 0.00000 C
+ 2 0.03157 3.96843 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 7 -318.887631 -318.887626 -318.887626 0.001061 -2.099159 0.006968
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.401 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03157 4.03157 0.00000 C
+ 2 0.03157 3.96843 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 8 -318.887626 -318.887626 -318.887626 0.000054 -2.098410 0.005210
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03157 4.03157 0.00000 C
+ 2 0.03157 3.96843 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 9 -318.887626 -318.887626 -318.887626 0.000148 -2.096434 0.000422
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03157 4.03157 0.00000 C
+ 2 0.03157 3.96843 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 10 -318.887626 -318.887626 -318.887626 0.000004 -2.096357 0.000282
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000039794
+max |H_out - H_in| (eV) : 0.0002817141
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.03157 4.03157 0.00000 C
+ 2 0.03157 3.96843 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016146 -0.000000 -0.000000
+----------------------------------------
+ Max 5.089627
+ Res 2.933841 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089627 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.47 -56.97 0.04 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.0492
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.093 0.351 0.399 0.401 0.119 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+ 2 2.000 0.404 0.094 0.352 0.399 0.402 0.118 0.101 0.073
+ 0.030 0.000 0.003 0.000 0.025
+
+mulliken: Qtot = 4.000
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364893
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01860 4.01860 0.00000 C
+ 2 0.01860 3.98140 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00002 3.99998 0.00000 C
+ 2 -0.00001 4.00001 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01303 4.01303 0.00000 C
+ 2 0.01303 3.98697 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515643 -318.287565 -318.287565 0.156753 -2.019419 0.433206
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.403 0.096 0.441 0.398 0.308 0.039 0.102 0.155
+ 0.020 0.000 0.002 0.000 0.035
+ 2 2.000 0.403 0.096 0.440 0.398 0.310 0.040 0.102 0.154
+ 0.020 0.000 0.002 0.000 0.035
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.403 0.096 0.441 0.398 0.308 0.039 0.102 0.155
+ 0.020 0.000 0.002 0.000 0.035
+ 2 2.000 0.403 0.096 0.440 0.398 0.310 0.040 0.102 0.154
+ 0.020 0.000 0.002 0.000 0.035
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00002 4.00002 0.00000 C
+ 2 0.00002 3.99998 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01407 4.01407 0.00000 C
+ 2 0.01407 3.98593 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.308432 -318.300353 -318.300353 0.017446 -2.039778 0.120237
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.443 0.396 0.317 0.035 0.104 0.148
+ 0.023 0.000 0.002 0.000 0.033
+ 2 2.000 0.404 0.096 0.442 0.396 0.318 0.036 0.104 0.147
+ 0.023 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.443 0.396 0.317 0.035 0.104 0.148
+ 0.023 0.000 0.002 0.000 0.033
+ 2 2.000 0.404 0.096 0.442 0.396 0.318 0.036 0.104 0.147
+ 0.023 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00000 4.00000 0.00000 C
+ 2 0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01383 4.01383 0.00000 C
+ 2 0.01383 3.98617 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.302156 -318.301363 -318.301363 0.003653 -2.032813 0.010570
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.441 0.396 0.317 0.037 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.441 0.396 0.317 0.037 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00000 4.00000 0.00000 C
+ 2 0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01383 4.01383 0.00000 C
+ 2 0.01383 3.98617 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.301367 -318.301365 -318.301365 0.000050 -2.031787 0.007581
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00001 3.99999 0.00000 C
+ 2 -0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01382 4.01382 0.00000 C
+ 2 0.01383 3.98617 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.301369 -318.301367 -318.301367 0.000128 -2.029317 0.000680
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00001 3.99999 0.00000 C
+ 2 -0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01383 4.01383 0.00000 C
+ 2 0.01383 3.98617 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.301367 -318.301367 -318.301367 0.000006 -2.029339 0.000467
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000055232
+max |H_out - H_in| (eV) : 0.0004673470
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00001 3.99999 0.00000 C
+ 2 -0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.01383 4.01383 0.00000 C
+ 2 0.01383 3.98617 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+siesta: E_KS(eV) = -318.3014
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128253
+ Res 6.996565 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128253 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 0.00 0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.096 0.442 0.396 0.315 0.036 0.104 0.150
+ 0.022 0.000 0.002 0.000 0.033
+ 2 2.000 0.403 0.096 0.442 0.396 0.317 0.036 0.104 0.148
+ 0.022 0.000 0.002 0.000 0.033
+
+mulliken: Qtot = 4.000
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190311
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00002 3.99998 0.00000 C
+ 2 -0.00002 4.00002 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00250 3.99750 0.00000 C
+ 2 -0.00250 4.00250 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00003 4.00003 0.00000 C
+ 2 0.00003 3.99997 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00529 4.00529 0.00000 C
+ 2 0.00529 3.99471 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213290 -318.980158 -318.980158 0.116129 -2.047424 0.316004
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.092 0.377 0.400 0.373 0.094 0.100 0.101
+ 0.029 0.000 0.003 0.000 0.026
+ 2 2.000 0.405 0.092 0.378 0.400 0.372 0.093 0.100 0.101
+ 0.029 0.000 0.003 0.000 0.026
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.405 0.092 0.377 0.400 0.373 0.094 0.100 0.101
+ 0.029 0.000 0.003 0.000 0.026
+ 2 2.000 0.405 0.092 0.378 0.400 0.372 0.093 0.100 0.101
+ 0.029 0.000 0.003 0.000 0.026
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00006 3.99994 0.00000 C
+ 2 -0.00006 4.00006 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00393 4.00393 0.00000 C
+ 2 0.00393 3.99607 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.990293 -318.986417 -318.986417 0.009737 -2.133862 0.089412
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.373 0.095 0.101 0.098
+ 0.027 0.000 0.003 -0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 -0.000 0.028
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.373 0.095 0.101 0.098
+ 0.027 0.000 0.003 -0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 -0.000 0.028
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00002 3.99998 0.00000 C
+ 2 -0.00001 4.00001 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00427 4.00427 0.00000 C
+ 2 0.00427 3.99573 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.987323 -318.986928 -318.986928 0.002129 -2.111406 0.011323
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.373 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.100
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.373 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.100
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00001 3.99999 0.00000 C
+ 2 -0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00428 4.00428 0.00000 C
+ 2 0.00429 3.99571 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.986930 -318.986929 -318.986929 0.000052 -2.109833 0.007947
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.373 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.100
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.373 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.100
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00000 4.00000 0.00000 C
+ 2 0.00001 3.99999 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00429 4.00429 0.00000 C
+ 2 0.00429 3.99571 -0.00000 C
+-------------------------------------
+ Total 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.986931 -318.986930 -318.986930 0.000108 -2.106610 0.001371
+ spin moment: {S} , |S| = { 0.0 0.0 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00000 4.00000 0.00000 C
+ 2 0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00428 4.00428 0.00000 C
+ 2 0.00429 3.99571 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.986930 -318.986930 -318.986930 0.000013 -2.106600 0.000968
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000130786
+max |H_out - H_in| (eV) : 0.0009680179
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 151
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 0.00000 4.00000 0.00000 C
+ 2 0.00000 4.00000 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop Sz Species
+ 1 -0.00428 4.00428 0.00000 C
+ 2 0.00429 3.99571 -0.00000 C
+-------------------------------------
+ Total -0.00000
+
+
+siesta: E_KS(eV) = -318.9869
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010503 0.000000 -0.000000
+----------------------------------------
+ Max 0.519554
+ Res 0.296948 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519554 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.2231
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+mulliken: Spin UP
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+mulliken: Spin DOWN
+
+Species: C
+Atom Qatom Qorb
+ 2s 2s 2py 2pz 2px 2py 2pz 2px
+ 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
+ 1 2.000 0.404 0.093 0.378 0.399 0.374 0.095 0.101 0.099
+ 0.027 -0.000 0.003 0.000 0.028
+ 2 2.000 0.404 0.093 0.379 0.399 0.373 0.094 0.101 0.099
+ 0.027 0.000 0.003 0.000 0.028
+
+mulliken: Qtot = 4.000
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214495 -0.00000000 -0.00000000 1 1 C
+ 1.40207469 -0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367835
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050395
+siesta: Enl = -26.231344
+siesta: Eso = 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210484
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327807
+siesta: Ec = -13.903562
+siesta: Exc = -117.231369
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986930
+siesta: Etot = -318.986930
+siesta: FreeEng = -318.986930
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367835
+siesta: Kinetic = 253.050395
+siesta: Hartree = 1023.813533
+siesta: Edftu = 0.000000
+siesta: Eso = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327807
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231369
+siesta: Ion-electron = -2270.512856
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986930
+siesta: Fermi = -2.106600
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519554 -0.000000 0.000000
+siesta: 2 -0.509050 0.000000 -0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010503 0.000000 -0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 0.000000 0.000000
+siesta: -0.000000 -0.057788 0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715243 0.04043457 eV/Ang**3
+siesta: 59.52476097 64.78332581 kBar
+(Free)E+ p_basis*V_orbitals = -318.205234
+(Free)Eharris+ p_basis*V_orbitals = -318.205234
+ spin moment: {S} , |S| = { 0.0 0.0 -0.00000 } -0.00000
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+
+
+timer: Elapsed wall time (sec) = 18.482
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 18.456 18.456 100.00
+Setup 1 0.096 0.096 0.52
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 6.120 18.359 99.47
+geom_init 3 0.739 2.218 12.02
+state_init 3 0.036 0.108 0.59
+hsparse 3 0.001 0.002 0.01
+overlap 3 0.035 0.104 0.56
+Setup_H0 3 0.265 0.796 4.31
+naefs 6 0.000 0.000 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.018 0.110 0.60
+nlefsm 6 0.019 0.115 0.62
+DHSCF_Init 3 0.202 0.605 3.28
+DHSCF1 3 0.022 0.067 0.37
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.179 0.537 2.91
+REMESH 3 0.009 0.026 0.14
+REORD 250 0.000 0.024 0.13
+PHION 3 0.145 0.434 2.35
+COMM_BSC 320 0.000 0.026 0.14
+POISON 31 0.011 0.334 1.81
+fft 62 0.005 0.300 1.62
+setup_H 25 0.454 11.348 61.49
+DHSCF 28 0.621 17.389 94.22
+DHSCF3 28 0.454 12.713 68.88
+rhoofd 28 0.132 3.688 19.98
+partial-charges 28 0.182 5.095 27.61
+XC 28 0.008 0.236 1.28
+GXC-CellXC 28 0.008 0.215 1.17
+gridxc@cellXC 28 0.008 0.215 1.17
+vmat 28 0.118 3.293 17.84
+IterSCF 22 0.457 10.050 54.45
+compute_dm 22 0.000 0.010 0.05
+diagon 22 0.000 0.007 0.04
+r-eigvec 44 0.000 0.006 0.03
+r-buildHS 44 0.000 0.000 0.00
+rdiag 44 0.000 0.005 0.03
+rdiag1 44 0.000 0.000 0.00
+rdiag2 44 0.000 0.001 0.00
+rdiag3 44 0.000 0.004 0.02
+rdiag4 44 0.000 0.000 0.00
+r-buildD 22 0.000 0.001 0.00
+MIXER 19 0.000 0.001 0.00
+PostSCF 3 2.030 6.089 32.99
+DHSCF4 3 1.559 4.676 25.34
+dfscf 3 1.540 4.619 25.02
+overfsm 3 0.004 0.011 0.06
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.00
+siesta_move 3 0.000 0.001 0.00
+Analysis 1 0.001 0.001 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:44:53
+Job completed
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0000-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0000-compressed.nc
new file mode 100644
index 00000000..168abe79
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0000-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6cd657fc695397c2dbd52eb2ed68c54e41d3c1ecb0b2296be155b2bf4a2e5021
+size 572290
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0001-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0001-compressed.nc
new file mode 100644
index 00000000..d3b7ebcd
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0001-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7d7a40e5e02e8f3140cebbed785b54fa170cec6ccf33834fc237df567346433c
+size 384073
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0002-compressed.nc b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0002-compressed.nc
new file mode 100644
index 00000000..20f8e931
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/DMHS-0002-compressed.nc
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ddb1dbfa92185896c2b5fb82128fc71a98f90965b1c16b513c1bd30861c2f6fe
+size 383460
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/mulliken_voronoi_hirshfeld_soc_md_scf.fdf b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/mulliken_voronoi_hirshfeld_soc_md_scf.fdf
new file mode 100644
index 00000000..3b618287
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/mulliken_voronoi_hirshfeld_soc_md_scf.fdf
@@ -0,0 +1,26 @@
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin spin-orbit
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
diff --git a/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/mulliken_voronoi_hirshfeld_soc_md_scf.out b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/mulliken_voronoi_hirshfeld_soc_md_scf.out
new file mode 100644
index 00000000..860439a2
--- /dev/null
+++ b/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf/mulliken_voronoi_hirshfeld_soc_md_scf.out
@@ -0,0 +1,2282 @@
+Siesta Version : NO_VERSION_LABEL_AVAILABLE
+Architecture : ----
+Compiler version: GNU-13.2.1
+Compiler flags : -fallow-argument-mismatch;-O3 -march=native
+PP flags : ----
+Libraries : ----
+Parallelisations: MPI
+GEMM3M support
+NetCDF support
+NetCDF-4 support
+
+Runtime information:
+* Directory : /home/arnold/Documents/Code/SIESTA/ahkole-sisl-files/tests/sisl/io/siesta/stdout-charges/mulliken_voronoi_hirshfeld_soc_md_scf
+* Running in serial mode (only 1 MPI rank).
+>> Start of run: 23-APR-2024 17:44:54
+
+ ***********************
+ * WELCOME TO SIESTA *
+ ***********************
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.42467
+************************** Dump of input data file ****************************
+LatticeConstant 1.0 Ang
+%block LatticeVectors
+ 2.13000000 1.22975607 0.00000000
+ 2.13000000 -1.22975607 0.00000000
+ 0.00000000 0.00000000 14.20000000
+%endblock LatticeVectors
+NumberOfAtoms 2
+AtomicCoordinatesFormat Ang
+%block AtomicCoordinatesAndAtomicSpecies
+ 0.00000000 0.00000000 0.00000000 1 # 1: C
+ 1.38000000 0.00000000 0.00000000 1 # 2: C
+%endblock AtomicCoordinatesAndAtomicSpecies
+NumberOfSpecies 1
+%block ChemicalSpeciesLabel
+ 1 6 C
+%endblock ChemicalSpeciesLabel
+MD.TypeOfRun cg
+MD.Steps 2
+WriteHirshfeldPop t
+WriteVoronoiPop t
+PartialChargesAtEveryGeometry t
+PartialChargesAtEverySCFStep t
+Spin spin-orbit
+WriteMullikenPop 1
+MullikenInSCF t
+Write.DMHS.History.NetCDF t
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name:
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number: 1 Atomic number: 6 Label: C
+
+
+---- Processing specs for species: C
+Ground state valence configuration: 2s02 2p02
+Reading pseudopotential information in PSML from:
+ C.psml
+PSML file version: 1.1
+Using libxc ids: 101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 87620340-470b-11e8-5ed8-8e87ed7edbb4
+
+---- Pseudopotential check for C
+
+Pseudopotential generated from a fully relativistic atomic calculation
+There are spin-orbit semi-local pseudopotentials available
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge: 4.000000
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+
+===============================================================================
+C Z= 6 Mass= 12.011 Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1 BasisType=split Semic=F
+L=0 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=0 (2s)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=1 Nsemic=0 Cnfigmx=2
+ i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively)
+ splnorm: 0.15000
+ vcte: 40.000
+ rinn: -0.90000
+ qcoe: 0.0000
+ qyuk: 0.0000
+ qwid: 0.10000E-01
+ rcs: 0.0000 0.0000
+ lambdas: 1.0000 1.0000
+L=2 Nsemic=0 Cnfigmx=3
+ i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0 Nkbl=1 erefs: 0.17977+309
+L=1 Nkbl=1 erefs: 0.17977+309
+===============================================================================
+
+
+Using PAO.SplitTailNorm
+atom: Called for C (Z = 6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to 50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp
+Valence charge in pseudo generation: 4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff: 3.131907
+qtot up to nchloc: 4.00001913
+atom: Maximum radius for chlocal: 3.13191
+atom: Maximum radius for r*vlocal+2*Zval: 3.13191
+Reading KB projs from C psml data
+Using lj projectors in PSML file
+
+PSML: Kleinman-Bylander projectors:
+ l= 0 rc= 1.219773 Ekb= 0.771050
+ l= 0 rc= 1.219773 Ekb= 12.962866
+j- l= 1 rc= 1.278952 Ekb= -8.408637
+j+ l= 1 rc= 1.278952 Ekb= -8.395455
+j- l= 1 rc= 1.278952 Ekb= -1.756800
+j+ l= 1 rc= 1.278952 Ekb= -1.754100
+
+PSML: Total number of Kleinman-Bylander projectors: 14
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: split
+
+SPLIT: Orbitals with angular momentum L= 0
+
+SPLIT: Basis orbitals for state 2s
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 4.511437
+ energy = -0.989120
+ kinetic = 0.946579
+ potential(screened) = -1.935699
+ potential(ionic) = -5.498314
+
+ izeta = 2
+ rmatch = 3.075858
+ splitnorm = 0.150000
+ energy = -0.700820
+ kinetic = 1.771753
+ potential(screened) = -2.472573
+ potential(ionic) = -6.339178
+
+SPLIT: Orbitals with angular momentum L= 1
+
+SPLIT: Basis orbitals for state 2p
+
+SPLIT: PAO cut-off radius determined from an
+SPLIT: energy shift= 0.010000 Ry
+Split based on tail norm
+
+ izeta = 1
+ lambda = 1.000000
+ rc = 5.490449
+ energy = -0.369555
+ kinetic = 2.447706
+ potential(screened) = -2.817262
+ potential(ionic) = -6.234860
+
+ izeta = 2
+ rmatch = 3.744030
+ splitnorm = 0.150000
+ energy = -0.241893
+ kinetic = 3.581585
+ potential(screened) = -3.823478
+ potential(ionic) = -7.591537
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L= 2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+ izeta = 1
+ rc = 5.490449
+ energy = 1.132178
+ kinetic = 2.236568
+ potential(screened) = -1.104389
+ potential(ionic) = -3.924652
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)
+ 2p( 2.00)
+ 3d( 0.00)
+Vna: chval, zval: 4.00000 4.00000
+
+Vna: Cut-off radius for the neutral-atom potential: 5.490449
+comcore: Pseudo-core radius Rcore= 1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input
+
+PAO.BasisType split
+
+%block ChemicalSpeciesLabel
+ 1 6 C # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis # Define Basis set
+# WARNING: This information might be incomplete!
+C 2 # Species label, number of l-shells
+ n=2 0 2 # n, l, Nzeta
+ 4.511 3.076
+ 1.000 1.000
+ n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
+ 5.490 3.744
+ 1.000 1.000
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor: Atomic-coordinates input format = Cartesian coordinates
+coor: (in Angstroms)
+
+siesta: Atomic coordinates (Bohr) and species
+siesta: 0.00000 0.00000 0.00000 1 1
+siesta: 2.60782 0.00000 0.00000 1 2
+
+siesta: System type = slab
+
+initatomlists: Number of atoms, orbitals, and projectors: 2 26 28
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration = spin-orbit+offsite
+redata: Number of spin components = 8
+redata: Time-Reversal Symmetry = F
+redata: Spin spiral = F
+redata: Long output = F
+redata: Number of Atomic Species = 1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken Pop. = Atomic and Orbital charges
+redata: Matel table size (NRTAB) = 1024
+redata: Mesh Cutoff = 300.0000 Ry
+redata: Net charge of the system = 0.0000 |e|
+redata: Min. number of SCF Iter = 0
+redata: Max. number of SCF Iter = 1000
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity = Hamiltonian
+redata: Mix DM or H after convergence = F
+redata: Recompute H after scf cycle = F
+redata: Mix DM in first SCF step = T
+redata: Write Pulay info on disk = F
+redata: New DM Occupancy tolerance = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks = 0.5000
+redata: Require Harris convergence for SCF = F
+redata: Harris energy tolerance for SCF = 0.000100 eV
+redata: Require DM convergence for SCF = T
+redata: DM tolerance for SCF = 0.000100
+redata: Require EDM convergence for SCF = F
+redata: EDM tolerance for SCF = 0.001000 eV
+redata: Require H convergence for SCF = T
+redata: Hamiltonian tolerance for SCF = 0.001000 eV
+redata: Require (free) Energy convergence for SCF = F
+redata: (free) Energy tolerance for SCF = 0.000100 eV
+redata: Using Saved Data (generic) = F
+redata: Use continuation files for DM = T
+redata: Neglect nonoverlap interactions = F
+redata: Method of Calculation = Diagonalization
+redata: Electronic Temperature = 299.9863 K
+redata: Fix the spin of the system = F
+redata: Split SR and SO contributions = F
+redata: Max. number of TDED Iter = 1
+redata: Number of TDED substeps = 3
+redata: Dynamics option = CG coord. optimization
+redata: Variable cell = F
+redata: Use continuation files for CG = F
+redata: Max atomic displ per move = 0.1058 Ang
+redata: Maximum number of optimization moves = 2
+redata: Force tolerance = 0.0400 eV/Ang
+mix.SCF: Pulay mixing = Pulay
+mix.SCF: Variant = stable
+mix.SCF: History steps = 2
+mix.SCF: Linear mixing weight = 0.250000
+mix.SCF: Mixing weight = 0.250000
+mix.SCF: SVD condition = 0.1000E-07
+mix.SCF: Spin-component mixing all
+redata: Save all siesta data in one NC = F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+ Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+ # Mixing method
+ method pulay
+ variant stable
+
+ # Mixing options
+ weight 0.2500
+ weight.linear 0.2500
+ history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons: 8.000000
+Total ionic charge: 8.000000
+
+* ProcessorY, Blocksize: 1 27
+
+
+* Orbital distribution balance (max,min): 26 26
+
+
+siesta: k-grid: Number of k-points = 1
+siesta: k-point is Gamma-only
+
+diag: Algorithm = D&C
+diag: Parallel over k = F
+diag: Use parallel 2D distribution = F
+diag: Parallel block-size = 27
+diag: Parallel distribution = 1 x 1
+diag: Used triangular part = Lower
+diag: Absolute tolerance = 0.100E-15
+diag: Orthogonalization factor = 0.100E-05
+diag: Memory factor = 1.0000
+
+
+ts: **************************************************************
+ts: Save H and S matrices = F
+ts: Save DM and EDM matrices = F
+ts: Only save the overlap matrix S = F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+ ====================================
+ Begin CG opt. move = 0
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 1
+Initializing Density Matrix...
+
+Attempting to read DM from file... Failed...
+DM filled with atomic data:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 0.00000 4.00000 } 4.00000
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 2.00001 0.00000 0.00000 2.00001 C
+ 2 0.00001 3.99999 1.99999 0.00000 0.00000 1.99999 C
+-------------------------------------------------------------------
+ Total 4.00000 0.00000 0.00000 4.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00130 4.00130 2.01207 0.00000 0.00000 2.01207 C
+ 2 0.00131 3.99869 1.98793 0.00000 0.00000 1.98793 C
+-------------------------------------------------------------------
+ Total 4.00000 0.00000 0.00000 4.00000
+
+
+stepf: Fermi-Dirac step function
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03272 4.03272 0.00074 0.00000 0.00000 0.00074 C
+ 2 0.03272 3.96728 0.00074 -0.00000 -0.00000 -0.00074 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 0.00000
+
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -95.507882
+siesta: Eions = 564.310478
+siesta: Ena = 150.800224
+siesta: Ekin = 255.809972
+siesta: Enl(+so)= -26.616963
+siesta: Eso(nil)= 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -19.091863
+siesta: DUscf = 2.376562
+siesta: DUext = 0.000000
+siesta: Ex = -103.851416
+siesta: Ec = -13.931131
+siesta: Exc = -117.782547
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -311.112777
+siesta: Etot = -318.815092
+siesta: FreeEng = -318.815092
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -311.112777 -318.815092 -318.815092 0.861300 -3.985117 3.393009
+ spin moment: {S} , |S| = { -0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.76904 0.03831 -0.000 0.000 -0.038
+ 1 2 2s 0.22839 0.03661 0.000 0.000 0.037
+ 1 3 2py 0.75827 0.04291 -0.000 0.000 0.043
+ 1 4 2pz 0.74400 0.04941 0.000 -0.000 -0.049
+ 1 5 2px 0.86111 0.04336 -0.000 0.000 0.043
+ 1 6 2py 0.18001 0.04090 0.000 0.000 -0.041
+ 1 7 2pz 0.25596 0.04941 -0.000 0.000 0.049
+ 1 8 2px 0.08502 0.04224 0.000 -0.000 -0.042
+ 1 9 3Pdxy 0.06182 0.00201 0.000 -0.000 -0.002
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00362 0.00169 0.000 0.000 0.002
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05341 0.00109 -0.000 -0.000 -0.001
+ 1 Total 4.00070 0.00002 -0.000 -0.000 0.000
+
+ 2 1 2s 0.76726 0.03835 0.000 -0.000 -0.038
+ 2 2 2s 0.22906 0.03663 -0.000 0.000 0.037
+ 2 3 2py 0.76009 0.04291 -0.000 -0.000 0.043
+ 2 4 2pz 0.74398 0.04941 -0.000 0.000 -0.049
+ 2 5 2px 0.86167 0.04335 0.000 -0.000 0.043
+ 2 6 2py 0.17805 0.04091 0.000 0.000 -0.041
+ 2 7 2pz 0.25598 0.04941 -0.000 -0.000 0.049
+ 2 8 2px 0.08440 0.04224 -0.000 0.000 -0.042
+ 2 9 3Pdxy 0.06177 0.00201 -0.000 0.000 -0.002
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 2 11 3Pdz2 0.00362 0.00169 -0.000 0.000 0.002
+ 2 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05340 0.00109 0.000 0.000 -0.001
+ 2 Total 3.99930 0.00002 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 -0.000 0.000
+
+timer: Routine,Calls,Time,% = IterSCF 1 0.769 37.35
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03240 4.03240 0.00058 -0.00000 0.00000 0.00058 C
+ 2 0.03240 3.96760 0.00058 0.00000 -0.00000 -0.00058 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.883250 -318.849587 -318.849587 0.034542 -3.396897 2.351655
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.78110 0.02948 0.000 0.000 -0.029
+ 1 2 2s 0.21628 0.02819 -0.000 -0.000 0.028
+ 1 3 2py 0.74265 0.03270 -0.000 -0.000 0.033
+ 1 4 2pz 0.76157 0.03850 -0.000 0.000 -0.039
+ 1 5 2px 0.84470 0.03305 -0.000 -0.000 0.033
+ 1 6 2py 0.19604 0.03116 -0.000 0.000 -0.031
+ 1 7 2pz 0.23840 0.03850 0.000 -0.000 0.038
+ 1 8 2px 0.10200 0.03219 0.000 0.000 -0.032
+ 1 9 3Pdxy 0.06140 0.00154 0.000 -0.000 -0.002
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 11 3Pdz2 0.00368 0.00129 -0.000 0.000 0.001
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05284 0.00084 -0.000 0.000 -0.001
+ 1 Total 4.00070 0.00001 0.000 0.000 0.000
+
+ 2 1 2s 0.77933 0.02952 -0.000 -0.000 -0.030
+ 2 2 2s 0.21694 0.02820 0.000 0.000 0.028
+ 2 3 2py 0.74448 0.03270 0.000 0.000 0.033
+ 2 4 2pz 0.76155 0.03850 0.000 0.000 -0.039
+ 2 5 2px 0.84526 0.03304 -0.000 0.000 0.033
+ 2 6 2py 0.19408 0.03117 0.000 -0.000 -0.031
+ 2 7 2pz 0.23841 0.03850 -0.000 -0.000 0.038
+ 2 8 2px 0.10138 0.03219 0.000 -0.000 -0.032
+ 2 9 3Pdxy 0.06135 0.00154 -0.000 0.000 -0.002
+ 2 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 2 11 3Pdz2 0.00367 0.00129 -0.000 -0.000 0.001
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05283 0.00084 -0.000 -0.000 -0.001
+ 2 Total 3.99930 0.00001 -0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03162 4.03162 0.00015 0.00000 0.00000 0.00015 C
+ 2 0.03163 3.96837 0.00015 -0.00000 -0.00000 -0.00015 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.918968 -318.886304 -318.886304 0.080506 -2.089618 0.642406
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80895 0.00686 -0.000 0.000 -0.007
+ 1 2 2s 0.18797 0.00660 0.000 0.000 0.007
+ 1 3 2py 0.70548 0.00651 -0.000 0.000 0.007
+ 1 4 2pz 0.80059 0.01024 -0.000 0.000 -0.010
+ 1 5 2px 0.80554 0.00653 0.000 -0.000 0.007
+ 1 6 2py 0.23446 0.00614 0.000 -0.000 -0.006
+ 1 7 2pz 0.19938 0.01024 0.000 -0.000 0.010
+ 1 8 2px 0.14268 0.00631 -0.000 -0.000 -0.006
+ 1 9 3Pdxy 0.06015 0.00038 -0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00415 0.00026 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00003 0.00000 -0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05131 0.00022 -0.000 0.000 -0.000
+ 1 Total 4.00069 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80719 0.00687 0.000 -0.000 -0.007
+ 2 2 2s 0.18862 0.00660 -0.000 -0.000 0.007
+ 2 3 2py 0.70731 0.00651 -0.000 0.000 0.007
+ 2 4 2pz 0.80057 0.01024 0.000 0.000 -0.010
+ 2 5 2px 0.80610 0.00653 -0.000 -0.000 0.007
+ 2 6 2py 0.23249 0.00614 -0.000 -0.000 -0.006
+ 2 7 2pz 0.19939 0.01024 -0.000 -0.000 0.010
+ 2 8 2px 0.14205 0.00631 0.000 0.000 -0.006
+ 2 9 3Pdxy 0.06010 0.00038 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 2 11 3Pdz2 0.00414 0.00026 -0.000 -0.000 0.000
+ 2 12 3Pdxz 0.00003 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05129 0.00022 0.000 -0.000 -0.000
+ 2 Total 3.99931 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03160 4.03160 0.00011 -0.00000 0.00000 0.00011 C
+ 2 0.03160 3.96840 0.00011 0.00000 -0.00000 -0.00011 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.887572 -318.886936 -318.886936 0.003907 -2.081431 0.456236
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80932 0.00488 0.000 -0.000 -0.005
+ 1 2 2s 0.18731 0.00470 -0.000 0.000 0.005
+ 1 3 2py 0.70430 0.00448 0.000 -0.000 0.004
+ 1 4 2pz 0.80009 0.00746 -0.000 -0.000 -0.007
+ 1 5 2px 0.80427 0.00448 0.000 0.000 0.004
+ 1 6 2py 0.23585 0.00421 -0.000 0.000 -0.004
+ 1 7 2pz 0.19988 0.00746 0.000 0.000 0.007
+ 1 8 2px 0.14414 0.00432 -0.000 -0.000 -0.004
+ 1 9 3Pdxy 0.05994 0.00027 -0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00444 0.00018 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00003 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05112 0.00016 -0.000 0.000 -0.000
+ 1 Total 4.00069 0.00000 0.000 -0.000 0.000
+
+ 2 1 2s 0.80756 0.00489 -0.000 0.000 -0.005
+ 2 2 2s 0.18796 0.00470 0.000 -0.000 0.005
+ 2 3 2py 0.70613 0.00448 0.000 -0.000 0.004
+ 2 4 2pz 0.80007 0.00746 0.000 0.000 -0.007
+ 2 5 2px 0.80484 0.00448 -0.000 0.000 0.004
+ 2 6 2py 0.23389 0.00421 -0.000 0.000 -0.004
+ 2 7 2pz 0.19989 0.00746 0.000 -0.000 0.007
+ 2 8 2px 0.14351 0.00432 0.000 0.000 -0.004
+ 2 9 3Pdxy 0.05989 0.00027 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 2 11 3Pdz2 0.00443 0.00018 -0.000 -0.000 0.000
+ 2 12 3Pdxz 0.00003 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05111 0.00016 0.000 0.000 -0.000
+ 2 Total 3.99931 0.00000 -0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03155 4.03155 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03155 3.96845 0.00000 -0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.888345 -318.887625 -318.887625 0.008987 -2.098005 0.046321
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80998 0.00002 -0.000 0.000 0.000
+ 1 2 2s 0.18594 0.00000 0.000 -0.000 -0.000
+ 1 3 2py 0.70177 0.00043 0.000 0.000 -0.000
+ 1 4 2pz 0.79840 0.00045 0.000 -0.000 -0.000
+ 1 5 2px 0.80153 0.00046 0.000 -0.000 -0.000
+ 1 6 2py 0.23892 0.00044 -0.000 -0.000 0.000
+ 1 7 2pz 0.20157 0.00045 -0.000 0.000 0.000
+ 1 8 2px 0.14733 0.00047 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05941 0.00001 -0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 -0.000
+ 1 11 3Pdz2 0.00515 0.00001 -0.000 -0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05067 0.00001 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80821 0.00002 0.000 -0.000 0.000
+ 2 2 2s 0.18660 0.00000 0.000 0.000 -0.000
+ 2 3 2py 0.70360 0.00043 -0.000 -0.000 -0.000
+ 2 4 2pz 0.79837 0.00045 0.000 0.000 -0.000
+ 2 5 2px 0.80210 0.00046 -0.000 0.000 -0.000
+ 2 6 2py 0.23696 0.00044 0.000 -0.000 0.000
+ 2 7 2pz 0.20158 0.00045 0.000 -0.000 0.000
+ 2 8 2px 0.14670 0.00047 0.000 -0.000 0.000
+ 2 9 3Pdxy 0.05935 0.00001 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00514 0.00001 0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05066 0.00001 0.000 -0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03155 4.03155 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03156 3.96844 0.00000 -0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.887639 -318.887632 -318.887632 0.000503 -2.098723 0.031213
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80978 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18615 0.00001 -0.000 -0.000 0.000
+ 1 3 2py 0.70206 0.00031 -0.000 0.000 -0.000
+ 1 4 2pz 0.79810 0.00036 0.000 -0.000 -0.000
+ 1 5 2px 0.80183 0.00033 0.000 0.000 -0.000
+ 1 6 2py 0.23862 0.00032 0.000 -0.000 0.000
+ 1 7 2pz 0.20187 0.00036 -0.000 0.000 0.000
+ 1 8 2px 0.14701 0.00034 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05941 0.00001 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 1 11 3Pdz2 0.00514 0.00001 -0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05068 0.00001 -0.000 -0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80801 0.00000 -0.000 -0.000 -0.000
+ 2 2 2s 0.18681 0.00001 0.000 -0.000 0.000
+ 2 3 2py 0.70389 0.00031 -0.000 0.000 -0.000
+ 2 4 2pz 0.79808 0.00036 -0.000 0.000 -0.000
+ 2 5 2px 0.80240 0.00033 -0.000 -0.000 -0.000
+ 2 6 2py 0.23666 0.00032 -0.000 -0.000 0.000
+ 2 7 2pz 0.20188 0.00036 0.000 -0.000 0.000
+ 2 8 2px 0.14638 0.00034 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05936 0.00001 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 0.000 -0.000 -0.000
+ 2 11 3Pdz2 0.00514 0.00001 -0.000 -0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05067 0.00001 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 7 -318.887644 -318.887639 -318.887639 0.001061 -2.099158 0.006968
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80937 0.00004 0.000 -0.000 -0.000
+ 1 2 2s 0.18657 0.00004 -0.000 0.000 0.000
+ 1 3 2py 0.70267 0.00006 0.000 0.000 -0.000
+ 1 4 2pz 0.79751 0.00016 0.000 0.000 -0.000
+ 1 5 2px 0.80247 0.00006 0.000 0.000 -0.000
+ 1 6 2py 0.23799 0.00006 -0.000 -0.000 0.000
+ 1 7 2pz 0.20247 0.00016 0.000 -0.000 0.000
+ 1 8 2px 0.14635 0.00007 -0.000 -0.000 0.000
+ 1 9 3Pdxy 0.05943 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 -0.000
+ 1 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 -0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 -0.000 0.000
+
+ 2 1 2s 0.80760 0.00004 -0.000 0.000 -0.000
+ 2 2 2s 0.18723 0.00004 0.000 -0.000 0.000
+ 2 3 2py 0.70450 0.00006 0.000 0.000 -0.000
+ 2 4 2pz 0.79748 0.00016 -0.000 -0.000 -0.000
+ 2 5 2px 0.80304 0.00006 0.000 -0.000 -0.000
+ 2 6 2py 0.23603 0.00006 -0.000 0.000 0.000
+ 2 7 2pz 0.20248 0.00016 -0.000 -0.000 0.000
+ 2 8 2px 0.14572 0.00007 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.05938 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 -0.000
+ 2 11 3Pdz2 0.00512 0.00000 -0.000 0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05069 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 8 -318.887639 -318.887639 -318.887639 0.000054 -2.098409 0.005210
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80936 0.00003 -0.000 0.000 -0.000
+ 1 2 2s 0.18659 0.00003 0.000 0.000 0.000
+ 1 3 2py 0.70270 0.00004 -0.000 0.000 -0.000
+ 1 4 2pz 0.79750 0.00012 -0.000 0.000 -0.000
+ 1 5 2px 0.80250 0.00005 0.000 -0.000 -0.000
+ 1 6 2py 0.23796 0.00005 0.000 -0.000 0.000
+ 1 7 2pz 0.20247 0.00012 -0.000 -0.000 0.000
+ 1 8 2px 0.14632 0.00005 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.05943 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 -0.000
+ 1 11 3Pdz2 0.00512 0.00000 0.000 0.000 -0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 -0.000 0.000
+
+ 2 1 2s 0.80759 0.00003 -0.000 -0.000 -0.000
+ 2 2 2s 0.18725 0.00003 0.000 -0.000 0.000
+ 2 3 2py 0.70453 0.00004 0.000 0.000 -0.000
+ 2 4 2pz 0.79748 0.00012 0.000 0.000 -0.000
+ 2 5 2px 0.80307 0.00005 -0.000 0.000 -0.000
+ 2 6 2py 0.23599 0.00005 -0.000 -0.000 0.000
+ 2 7 2pz 0.20248 0.00012 -0.000 -0.000 0.000
+ 2 8 2px 0.14569 0.00005 0.000 -0.000 0.000
+ 2 9 3Pdxy 0.05938 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 -0.000
+ 2 11 3Pdz2 0.00512 0.00000 0.000 -0.000 -0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05069 0.00000 0.000 -0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 9 -318.887639 -318.887639 -318.887639 0.000148 -2.096432 0.000422
+ spin moment: {S} , |S| = { -0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 0.000 -0.000 -0.000
+ 1 2 2s 0.18663 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 -0.000 0.000
+ 1 4 2pz 0.79748 0.00001 0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 -0.000 -0.000 0.000
+ 1 8 2px 0.14623 0.00000 0.000 -0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 -0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 -0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 0.000 -0.000 -0.000
+ 1 Total 4.00070 0.00000 0.000 -0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18729 0.00000 -0.000 -0.000 0.000
+ 2 3 2py 0.70460 0.00000 0.000 -0.000 0.000
+ 2 4 2pz 0.79746 0.00001 0.000 0.000 -0.000
+ 2 5 2px 0.80315 0.00000 0.000 -0.000 0.000
+ 2 6 2py 0.23591 0.00000 -0.000 0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 0.000 -0.000 0.000
+ 2 8 2px 0.14560 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99930 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 10 -318.887639 -318.887639 -318.887639 0.000004 -2.096356 0.000282
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 0.000 -0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79749 0.00001 -0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 0.000 -0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 -0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 0.000 -0.000 0.000
+ 1 8 2px 0.14624 0.00000 -0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 -0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 0.000 -0.000 -0.000
+ 2 2 2s 0.18729 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 -0.000 0.000
+ 2 4 2pz 0.79746 0.00001 0.000 -0.000 -0.000
+ 2 5 2px 0.80315 0.00000 -0.000 0.000 0.000
+ 2 6 2py 0.23591 0.00000 0.000 -0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 -0.000 0.000 0.000
+ 2 8 2px 0.14561 0.00000 0.000 -0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 0.000 -0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 -0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000039794
+max |H_out - H_in| (eV) : 0.0002817146
+SCF cycle converged after 10 iterations
+
+Using DM_out to compute the final energy and forces
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.03157 4.03157 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.03157 3.96843 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+siesta: E_KS(eV) = -318.8876
+
+siesta: E_KS - E_eggbox = -318.8876
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot -0.016146 0.000000 -0.000000
+----------------------------------------
+ Max 5.089626
+ Res 2.933840 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 5.089626 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -126.47 -56.97 0.04 0.00 -0.00 -0.00
+(Free)E + p*V (eV/cell) -316.0493
+Target enthalpy (eV/cell) -318.8876
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80933 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18663 0.00000 0.000 -0.000 0.000
+ 1 3 2py 0.70277 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79749 0.00001 -0.000 0.000 -0.000
+ 1 5 2px 0.80258 0.00000 0.000 -0.000 0.000
+ 1 6 2py 0.23788 0.00000 0.000 -0.000 -0.000
+ 1 7 2pz 0.20249 0.00001 0.000 -0.000 0.000
+ 1 8 2px 0.14624 0.00000 -0.000 0.000 -0.000
+ 1 9 3Pdxy 0.05944 0.00000 -0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00511 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00004 0.00000 0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05071 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00070 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80756 0.00000 0.000 -0.000 -0.000
+ 2 2 2s 0.18729 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.70460 0.00000 -0.000 -0.000 0.000
+ 2 4 2pz 0.79746 0.00001 0.000 -0.000 -0.000
+ 2 5 2px 0.80315 0.00000 -0.000 0.000 0.000
+ 2 6 2py 0.23591 0.00000 0.000 -0.000 -0.000
+ 2 7 2pz 0.20250 0.00001 -0.000 0.000 0.000
+ 2 8 2px 0.14561 0.00000 0.000 -0.000 -0.000
+ 2 9 3Pdxy 0.05939 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00510 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00004 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05070 0.00000 0.000 -0.000 -0.000
+ 2 Total 3.99930 0.00000 0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 -0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 1
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 2
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.98364894
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 0.00000 -0.00000 0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01860 4.01860 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.01860 3.98140 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00001 4.00001 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01303 4.01303 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01303 3.98697 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -317.515657 -318.287579 -318.287579 0.156753 -2.019418 0.433206
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80631 0.00000 -0.000 -0.000 -0.000
+ 1 2 2s 0.19167 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88165 0.00000 0.000 -0.000 -0.000
+ 1 4 2pz 0.79506 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.61676 0.00000 -0.000 -0.000 -0.000
+ 1 6 2py 0.07832 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20491 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.31058 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.03996 0.00000 -0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00444 0.00000 0.000 -0.000 0.000
+ 1 12 3Pdxz 0.00001 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.07047 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00013 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80589 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19187 0.00000 -0.000 -0.000 0.000
+ 2 3 2py 0.88008 0.00000 -0.000 -0.000 -0.000
+ 2 4 2pz 0.79516 0.00000 0.000 -0.000 -0.000
+ 2 5 2px 0.61973 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.08002 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20485 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.30745 0.00000 -0.000 -0.000 0.000
+ 2 9 3Pdxy 0.03998 0.00000 0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00444 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00001 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.07038 0.00000 -0.000 -0.000 -0.000
+ 2 Total 3.99987 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00002 4.00002 0.00000 0.00000 -0.00000 0.00000 C
+ 2 0.00002 3.99998 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01407 4.01407 0.00000 0.00000 -0.00000 0.00000 C
+ 2 0.01407 3.98593 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.308446 -318.300367 -318.300367 0.017446 -2.039776 0.120237
+ spin moment: {S} , |S| = { -0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80747 0.00000 -0.000 -0.000 -0.000
+ 1 2 2s 0.19269 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88522 0.00000 -0.000 0.000 -0.000
+ 1 4 2pz 0.79186 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.63406 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.06956 0.00000 0.000 -0.000 0.000
+ 1 7 2pz 0.20790 0.00000 0.000 -0.000 0.000
+ 1 8 2px 0.29679 0.00000 0.000 -0.000 0.000
+ 1 9 3Pdxy 0.04516 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00397 0.00000 0.000 -0.000 0.000
+ 1 12 3Pdxz 0.00024 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06527 0.00000 0.000 -0.000 -0.000
+ 1 Total 4.00019 0.00000 -0.000 -0.000 0.000
+
+ 2 1 2s 0.80709 0.00000 0.000 -0.000 -0.000
+ 2 2 2s 0.19287 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.88364 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79193 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63700 0.00000 -0.000 -0.000 -0.000
+ 2 6 2py 0.07124 0.00000 0.000 -0.000 0.000
+ 2 7 2pz 0.20785 0.00000 0.000 -0.000 0.000
+ 2 8 2px 0.29361 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.04518 0.00000 0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00397 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00023 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.06519 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99981 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 -0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.302170 -318.301377 -318.301377 0.003653 -2.032811 0.010570
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80712 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.19251 0.00000 -0.000 -0.000 0.000
+ 1 3 2py 0.88453 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79257 0.00000 0.000 -0.000 -0.000
+ 1 5 2px 0.63050 0.00000 0.000 -0.000 0.000
+ 1 6 2py 0.07135 0.00000 -0.000 -0.000 0.000
+ 1 7 2pz 0.20723 0.00000 -0.000 -0.000 0.000
+ 1 8 2px 0.29963 0.00000 -0.000 0.000 0.000
+ 1 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.06641 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00016 0.00000 0.000 -0.000 0.000
+
+ 2 1 2s 0.80673 0.00000 -0.000 -0.000 -0.000
+ 2 2 2s 0.19270 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88296 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79266 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63346 0.00000 -0.000 0.000 -0.000
+ 2 6 2py 0.07303 0.00000 0.000 -0.000 0.000
+ 2 7 2pz 0.20718 0.00000 0.000 -0.000 0.000
+ 2 8 2px 0.29647 0.00000 0.000 -0.000 0.000
+ 2 9 3Pdxy 0.04407 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.06633 0.00000 0.000 -0.000 -0.000
+ 2 Total 3.99984 0.00000 -0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.301380 -318.301378 -318.301378 0.000050 -2.031786 0.007581
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80714 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.19250 0.00000 0.000 -0.000 0.000
+ 1 3 2py 0.88457 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79259 0.00000 0.000 -0.000 -0.000
+ 1 5 2px 0.63054 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.07131 0.00000 -0.000 -0.000 0.000
+ 1 7 2pz 0.20721 0.00000 -0.000 -0.000 0.000
+ 1 8 2px 0.29956 0.00000 -0.000 -0.000 0.000
+ 1 9 3Pdxy 0.04405 0.00000 0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00407 0.00000 0.000 -0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 -0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.06644 0.00000 0.000 -0.000 -0.000
+ 1 Total 4.00015 0.00000 0.000 -0.000 0.000
+
+ 2 1 2s 0.80674 0.00000 0.000 -0.000 -0.000
+ 2 2 2s 0.19269 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.88300 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79268 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.63351 0.00000 0.000 -0.000 -0.000
+ 2 6 2py 0.07299 0.00000 -0.000 -0.000 0.000
+ 2 7 2pz 0.20716 0.00000 0.000 -0.000 0.000
+ 2 8 2px 0.29640 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.04407 0.00000 -0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.06635 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01382 4.01382 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.301383 -318.301381 -318.301381 0.000128 -2.029316 0.000680
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 0.000 0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 0.000 -0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 -0.000 -0.000 0.000
+ 1 7 2pz 0.20715 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.29939 0.00000 0.000 -0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 -0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 0.000 -0.000 -0.000
+ 1 Total 4.00015 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 -0.000 -0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 -0.000 -0.000
+ 2 4 2pz 0.79275 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.63361 0.00000 0.000 -0.000 -0.000
+ 2 6 2py 0.07291 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20710 0.00000 -0.000 -0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 -0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 -0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.301381 -318.301381 -318.301381 0.000006 -2.029337 0.000467
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 -0.000 -0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 -0.000 -0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 -0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29938 0.00000 0.000 -0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 0.000 -0.000 -0.000
+ 1 Total 4.00015 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 0.000 -0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79274 0.00000 -0.000 -0.000 -0.000
+ 2 5 2px 0.63361 0.00000 0.000 -0.000 -0.000
+ 2 6 2py 0.07290 0.00000 -0.000 -0.000 0.000
+ 2 7 2pz 0.20710 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000055232
+max |H_out - H_in| (eV) : 0.0004673470
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.01383 4.01383 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.01383 3.98617 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+siesta: E_KS(eV) = -318.3014
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.019703 0.000000 0.000000
+----------------------------------------
+ Max 12.128249
+ Res 6.996563 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 12.128249 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.36 -210.79 0.04 0.00 -0.00 -0.00
+(Free)E + p*V (eV/cell) -314.8328
+Target enthalpy (eV/cell) -318.3014
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80717 0.00000 -0.000 -0.000 -0.000
+ 1 2 2s 0.19247 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.88468 0.00000 -0.000 -0.000 -0.000
+ 1 4 2pz 0.79265 0.00000 -0.000 -0.000 -0.000
+ 1 5 2px 0.63064 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.07122 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.20715 0.00000 0.000 0.000 0.000
+ 1 8 2px 0.29938 0.00000 0.000 -0.000 0.000
+ 1 9 3Pdxy 0.04403 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00407 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00018 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.06650 0.00000 0.000 -0.000 -0.000
+ 1 Total 4.00015 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80678 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.19266 0.00000 0.000 -0.000 0.000
+ 2 3 2py 0.88311 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79274 0.00000 -0.000 -0.000 -0.000
+ 2 5 2px 0.63361 0.00000 0.000 -0.000 -0.000
+ 2 6 2py 0.07290 0.00000 -0.000 -0.000 0.000
+ 2 7 2pz 0.20710 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.29623 0.00000 -0.000 0.000 0.000
+ 2 9 3Pdxy 0.04405 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00407 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00018 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.06641 0.00000 0.000 0.000 -0.000
+ 2 Total 3.99985 0.00000 0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 0.000 0.000
+
+
+ ====================================
+ Begin CG opt. move = 2
+ ====================================
+
+outcell: Unit cell vectors (Ang):
+ 2.130000 1.229756 0.000000
+ 2.130000 -1.229756 0.000000
+ 0.000000 0.000000 14.200000
+
+outcell: Cell vector modules (Ang) : 2.459512 2.459512 14.200000
+outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
+outcell: Cell volume (Ang**3) : 74.3904
+Gamma-point calculation with interaction between periodic images
+Some features might not work optimally:
+e.g. DM initialization from atomic data
+
+
+refcount: 1>
+new_DM -- step: 3
+Re-using DM from previous geometries...
+Number of DMs in history: 1
+ DM extrapolation coefficients:
+1 1.00000
+New DM after history re-use:
+
+
+refcount: 1>
+ spin moment: {S} , |S| = { -0.00000 0.00000 0.00000 } 0.00000
+Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.03190309
+
+InitMesh: MESH = 24 x 24 x 150 = 86400
+InitMesh: Mesh cutoff (required, used) = 300.000 308.395 Ry
+New grid distribution [1]: sub = 2
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00002 4.00002 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00250 3.99750 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00250 4.00250 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 0.00000 0.00000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00003 4.00003 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.00003 3.99997 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00529 4.00529 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.00529 3.99471 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 1 -319.213304 -318.980171 -318.980171 0.116129 -2.047422 0.316003
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.81030 0.00000 -0.000 -0.000 -0.000
+ 1 2 2s 0.18480 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75409 0.00000 -0.000 -0.000 -0.000
+ 1 4 2pz 0.80084 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74645 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18824 0.00000 0.000 0.000 0.000
+ 1 7 2pz 0.19915 0.00000 0.000 -0.000 0.000
+ 1 8 2px 0.20105 0.00000 -0.000 -0.000 0.000
+ 1 9 3Pdxy 0.05777 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 -0.000
+ 1 11 3Pdz2 0.00503 0.00000 0.000 0.000 0.000
+ 1 12 3Pdxz 0.00002 0.00000 -0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05231 0.00000 0.000 0.000 -0.000
+ 1 Total 4.00006 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.81033 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18477 0.00000 -0.000 -0.000 0.000
+ 2 3 2py 0.75558 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.80083 0.00000 -0.000 -0.000 -0.000
+ 2 5 2px 0.74499 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18659 0.00000 -0.000 -0.000 0.000
+ 2 7 2pz 0.19913 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.20258 0.00000 -0.000 -0.000 0.000
+ 2 9 3Pdxy 0.05773 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 0.000
+ 2 11 3Pdz2 0.00503 0.00000 -0.000 -0.000 0.000
+ 2 12 3Pdxz 0.00002 0.00000 0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05235 0.00000 0.000 -0.000 -0.000
+ 2 Total 3.99994 0.00000 0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00006 3.99994 0.00000 0.00000 0.00000 0.00000 C
+ 2 -0.00006 4.00006 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00393 4.00393 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00393 3.99607 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 2 -318.990306 -318.986430 -318.986430 0.009737 -2.133860 0.089412
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80817 0.00000 -0.000 -0.000 -0.000
+ 1 2 2s 0.18644 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75644 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79731 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74696 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.19001 0.00000 0.000 -0.000 0.000
+ 1 7 2pz 0.20265 0.00000 0.000 -0.000 0.000
+ 1 8 2px 0.19661 0.00000 0.000 -0.000 0.000
+ 1 9 3Pdxy 0.05359 0.00000 -0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00538 0.00000 -0.000 -0.000 0.000
+ 1 12 3Pdxz -0.00000 0.00000 0.000 0.000 -0.000
+ 1 13 3Pdx2-y2 0.05632 0.00000 0.000 -0.000 -0.000
+ 1 Total 3.99988 0.00000 -0.000 0.000 0.000
+
+ 2 1 2s 0.80815 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18647 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75803 0.00000 0.000 -0.000 -0.000
+ 2 4 2pz 0.79740 0.00000 0.000 -0.000 -0.000
+ 2 5 2px 0.74562 0.00000 -0.000 -0.000 -0.000
+ 2 6 2py 0.18838 0.00000 -0.000 0.000 0.000
+ 2 7 2pz 0.20264 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.19814 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05355 0.00000 0.000 0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00539 0.00000 0.000 0.000 -0.000
+ 2 12 3Pdxz -0.00000 0.00000 0.000 0.000 -0.000
+ 2 13 3Pdx2-y2 0.05635 0.00000 -0.000 0.000 0.000
+ 2 Total 4.00012 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00002 3.99998 0.00000 -0.00000 0.00000 0.00000 C
+ 2 -0.00001 4.00001 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00427 4.00427 0.00000 -0.00000 0.00000 0.00000 C
+ 2 0.00427 3.99573 0.00000 0.00000 -0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 3 -318.987336 -318.986941 -318.986941 0.002129 -2.111404 0.011323
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80861 0.00000 -0.000 0.000 -0.000
+ 1 2 2s 0.18609 0.00000 0.000 -0.000 0.000
+ 1 3 2py 0.75587 0.00000 -0.000 0.000 0.000
+ 1 4 2pz 0.79819 0.00000 0.000 0.000 -0.000
+ 1 5 2px 0.74692 0.00000 -0.000 0.000 0.000
+ 1 6 2py 0.18966 0.00000 0.000 -0.000 0.000
+ 1 7 2pz 0.20179 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19758 0.00000 0.000 -0.000 0.000
+ 1 9 3Pdxy 0.05454 0.00000 0.000 -0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 11 3Pdz2 0.00530 0.00000 0.000 -0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 -0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 0.000 -0.000 -0.000
+ 1 Total 3.99997 0.00000 -0.000 -0.000 0.000
+
+ 2 1 2s 0.80862 0.00000 0.000 -0.000 -0.000
+ 2 2 2s 0.18609 0.00000 0.000 0.000 0.000
+ 2 3 2py 0.75741 0.00000 -0.000 -0.000 -0.000
+ 2 4 2pz 0.79823 0.00000 -0.000 -0.000 -0.000
+ 2 5 2px 0.74552 0.00000 -0.000 -0.000 -0.000
+ 2 6 2py 0.18802 0.00000 0.000 0.000 0.000
+ 2 7 2pz 0.20178 0.00000 0.000 0.000 0.000
+ 2 8 2px 0.19910 0.00000 0.000 0.000 0.000
+ 2 9 3Pdxy 0.05450 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 -0.000
+ 2 11 3Pdz2 0.00530 0.00000 -0.000 0.000 0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 -0.000 0.000 -0.000
+ 2 Total 4.00003 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00001 3.99999 0.00000 0.00000 -0.00000 0.00000 C
+ 2 -0.00000 4.00000 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 -0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 4 -318.986943 -318.986942 -318.986942 0.000052 -2.109832 0.007947
+ spin moment: {S} , |S| = { 0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80862 0.00000 -0.000 -0.000 -0.000
+ 1 2 2s 0.18608 0.00000 0.000 0.000 0.000
+ 1 3 2py 0.75583 0.00000 0.000 0.000 0.000
+ 1 4 2pz 0.79825 0.00000 0.000 -0.000 -0.000
+ 1 5 2px 0.74696 0.00000 -0.000 -0.000 0.000
+ 1 6 2py 0.18970 0.00000 -0.000 -0.000 0.000
+ 1 7 2pz 0.20175 0.00000 0.000 -0.000 0.000
+ 1 8 2px 0.19755 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05454 0.00000 -0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00529 0.00000 -0.000 -0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 -0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 -0.000 0.000 -0.000
+ 1 Total 3.99999 0.00000 -0.000 -0.000 0.000
+
+ 2 1 2s 0.80864 0.00000 0.000 0.000 -0.000
+ 2 2 2s 0.18608 0.00000 -0.000 -0.000 0.000
+ 2 3 2py 0.75737 0.00000 -0.000 0.000 -0.000
+ 2 4 2pz 0.79827 0.00000 0.000 0.000 -0.000
+ 2 5 2px 0.74555 0.00000 0.000 0.000 -0.000
+ 2 6 2py 0.18805 0.00000 0.000 -0.000 0.000
+ 2 7 2pz 0.20174 0.00000 -0.000 -0.000 0.000
+ 2 8 2px 0.19907 0.00000 -0.000 -0.000 -0.000
+ 2 9 3Pdxy 0.05451 0.00000 0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 -0.000
+ 2 11 3Pdz2 0.00530 0.00000 0.000 0.000 0.000
+ 2 12 3Pdxz 0.00000 0.00000 0.000 -0.000 0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 0.000 0.000
+ 2 Total 4.00001 0.00000 0.000 0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00000 4.00000 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.00001 3.99999 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00429 4.00429 0.00000 -0.00000 -0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 -0.00000 -0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 5 -318.986944 -318.986943 -318.986943 0.000108 -2.106609 0.001371
+ spin moment: {S} , |S| = { -0.00000 -0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 -0.000 -0.000
+ 1 2 2s 0.18606 0.00000 -0.000 0.000 0.000
+ 1 3 2py 0.75574 0.00000 0.000 -0.000 0.000
+ 1 4 2pz 0.79835 0.00000 -0.000 0.000 -0.000
+ 1 5 2px 0.74704 0.00000 -0.000 -0.000 0.000
+ 1 6 2py 0.18978 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 0.000 -0.000 0.000
+ 1 8 2px 0.19747 0.00000 0.000 0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00528 0.00000 0.000 -0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 -0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 -0.000 0.000 -0.000
+ 2 2 2s 0.18606 0.00000 0.000 -0.000 0.000
+ 2 3 2py 0.75727 0.00000 -0.000 -0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 -0.000 0.000 -0.000
+ 2 5 2px 0.74562 0.00000 0.000 -0.000 -0.000
+ 2 6 2py 0.18813 0.00000 0.000 0.000 -0.000
+ 2 7 2pz 0.20164 0.00000 0.000 -0.000 0.000
+ 2 8 2px 0.19899 0.00000 -0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 -0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 -0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 0.000 -0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 -0.000 -0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 -0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 -0.000 -0.000 0.000
+
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+ iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
+ scf: 6 -318.986943 -318.986943 -318.986943 0.000013 -2.106598 0.000968
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+Using DM_out for analysis:
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18607 0.00000 -0.000 -0.000 0.000
+ 1 3 2py 0.75573 0.00000 0.000 -0.000 0.000
+ 1 4 2pz 0.79834 0.00000 0.000 -0.000 -0.000
+ 1 5 2px 0.74705 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18979 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19746 0.00000 -0.000 -0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 0.000 -0.000 -0.000
+ 2 2 2s 0.18606 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 0.000 -0.000 -0.000
+ 2 5 2px 0.74563 0.00000 -0.000 -0.000 -0.000
+ 2 6 2py 0.18814 0.00000 -0.000 -0.000 -0.000
+ 2 7 2pz 0.20164 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.19898 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 -0.000 -0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 0.000 -0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 -0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+SCF Convergence by DM+H criterion
+max |DM_out - DM_in| : 0.0000130789
+max |H_out - H_in| (eV) : 0.0009680202
+SCF cycle converged after 6 iterations
+
+Using DM_out to compute the final energy and forces
+
+Hirshfeld Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 0.00000 4.00000 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00000 4.00000 0.00000 0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 -0.00000
+
+Voronoi Atomic Populations:
+Atom # dQatom Atom pop S Sx Sy Sz Species
+ 1 -0.00428 4.00428 0.00000 0.00000 0.00000 0.00000 C
+ 2 0.00429 3.99571 0.00000 -0.00000 0.00000 -0.00000 C
+-------------------------------------------------------------------
+ Total 0.00000 0.00000 0.00000 0.00000
+
+
+siesta: E_KS(eV) = -318.9869
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+ Tot 0.010504 -0.000000 0.000000
+----------------------------------------
+ Max 0.519554
+ Res 0.296948 sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+ Max 0.519554 constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -86.02 -92.59 0.03 0.00 0.00 -0.00
+(Free)E + p*V (eV/cell) -316.2232
+Target enthalpy (eV/cell) -318.9869
+
+mulliken: Atomic and Orbital Populations:
+
+Species: C
+
+Atom Orb Charge Spin Svec
+----------------------------------------------------------------
+ 1 1 2s 0.80865 0.00000 0.000 0.000 -0.000
+ 1 2 2s 0.18607 0.00000 -0.000 -0.000 0.000
+ 1 3 2py 0.75573 0.00000 0.000 -0.000 0.000
+ 1 4 2pz 0.79834 0.00000 0.000 -0.000 -0.000
+ 1 5 2px 0.74705 0.00000 0.000 0.000 0.000
+ 1 6 2py 0.18979 0.00000 -0.000 0.000 0.000
+ 1 7 2pz 0.20165 0.00000 -0.000 0.000 0.000
+ 1 8 2px 0.19746 0.00000 -0.000 -0.000 0.000
+ 1 9 3Pdxy 0.05456 0.00000 0.000 0.000 -0.000
+ 1 10 3Pdyz 0.00000 0.00000 0.000 0.000 0.000
+ 1 11 3Pdz2 0.00528 0.00000 -0.000 0.000 0.000
+ 1 12 3Pdxz 0.00000 0.00000 0.000 0.000 0.000
+ 1 13 3Pdx2-y2 0.05542 0.00000 -0.000 0.000 -0.000
+ 1 Total 4.00000 0.00000 0.000 0.000 0.000
+
+ 2 1 2s 0.80867 0.00000 0.000 -0.000 -0.000
+ 2 2 2s 0.18606 0.00000 -0.000 0.000 0.000
+ 2 3 2py 0.75727 0.00000 0.000 0.000 -0.000
+ 2 4 2pz 0.79836 0.00000 0.000 -0.000 -0.000
+ 2 5 2px 0.74563 0.00000 -0.000 -0.000 -0.000
+ 2 6 2py 0.18814 0.00000 -0.000 -0.000 -0.000
+ 2 7 2pz 0.20164 0.00000 -0.000 0.000 0.000
+ 2 8 2px 0.19898 0.00000 0.000 0.000 -0.000
+ 2 9 3Pdxy 0.05452 0.00000 0.000 -0.000 -0.000
+ 2 10 3Pdyz 0.00000 0.00000 -0.000 0.000 0.000
+ 2 11 3Pdz2 0.00529 0.00000 -0.000 -0.000 -0.000
+ 2 12 3Pdxz 0.00000 0.00000 0.000 -0.000 -0.000
+ 2 13 3Pdx2-y2 0.05545 0.00000 0.000 -0.000 0.000
+ 2 Total 4.00000 0.00000 -0.000 -0.000 -0.000
+
+----------------------------------------------------------------
+Total 8.00000 0.00000 0.000 0.000 0.000
+
+
+cgvc: Finished line minimization 1. Mean atomic displacement = 0.0418
+
+outcoor: Final (unrelaxed) atomic coordinates (Ang):
+ -0.02214495 -0.00000000 -0.00000000 1 1 C
+ 1.40207470 0.00000000 -0.00000000 1 2 C
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs = -99.367787
+siesta: Eions = 564.310478
+siesta: Ena = 150.787390
+siesta: Ekin = 253.050433
+siesta: Enl(+so)= -26.231380
+siesta: Eso(nil)= 0.000000
+siesta: Edftu = 0.000000
+siesta: DEna = -17.210498
+siesta: DUscf = 2.158960
+siesta: DUext = 0.000000
+siesta: Ex = -103.327808
+siesta: Ec = -13.903562
+siesta: Exc = -117.231371
+siesta: EbV = 0.000000
+siesta: eta*DQ = 0.000000
+siesta: Emadel = 0.000000
+siesta: Emeta = 0.000000
+siesta: Emolmec = 0.000000
+siesta: Ekinion = 0.000000
+siesta: Eharris = -318.986943
+siesta: Etot = -318.986943
+siesta: FreeEng = -318.986943
+
+siesta: Final energy (eV):
+siesta: Band Struct. = -99.367787
+siesta: Kinetic = 253.050433
+siesta: Hartree = 1023.813544
+siesta: Edftu = 0.000000
+siesta: Eso(nil) = 0.000000
+siesta: Ext. field = 0.000000
+siesta: Exch. = -103.327808
+siesta: Corr. = -13.903562
+siesta: Bulk bias = 0.000000
+siesta: Exch.-corr. = -117.231371
+siesta: Ion-electron = -2270.512917
+siesta: Ion-ion = 791.893367
+siesta: Ekinion = 0.000000
+siesta: D3 dispersion = 0.000000
+siesta: Total = -318.986943
+siesta: Fermi = -2.106598
+
+siesta: Atomic forces (eV/Ang):
+siesta: 1 0.519554 0.000000 0.000000
+siesta: 2 -0.509050 -0.000000 0.000000
+siesta: ----------------------------------------
+siesta: Tot 0.010504 -0.000000 0.000000
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta: -0.053689 -0.000000 0.000000
+siesta: -0.000000 -0.057788 -0.000000
+siesta: 0.000000 0.000000 0.000020
+
+siesta: Cell volume = 74.390404 Ang**3
+
+siesta: Pressure (static):
+siesta: Solid Molecule Units
+siesta: 0.00040464 0.00044039 Ry/Bohr**3
+siesta: 0.03715234 0.04043448 eV/Ang**3
+siesta: 59.52461050 64.78317564 kBar
+(Free)E+ p_basis*V_orbitals = -318.205248
+(Free)Eharris+ p_basis*V_orbitals = -318.205248
+ spin moment: {S} , |S| = { 0.00000 0.00000 0.00000 } 0.00000
+
+siesta: Electric dipole (a.u.) = 0.000000 0.000000 -0.000000
+siesta: Electric dipole (Debye) = 0.000000 0.000000 -0.000000
+
+cite: Please see "siesta.bib" for an exhaustive BiBTeX file.
+cite: Please clearly indicate Siesta version in published work: NO_VERSION_LABEL_AVAILABLE
+cite: This calculation has made use of the following articles
+cite: which are encouraged to be cited in a published work.
+ Primary SIESTA paper
+ DOI: www.doi.org/10.1088/0953-8984/14/11/302
+ Spin-orbit coupling (off-site approximation)
+ DOI: www.doi.org/10.1088/0953-8984/24/8/086005
+
+
+timer: Elapsed wall time (sec) = 26.517
+timer: CPU execution times (sec):
+
+Routine Calls Time/call Tot.time %
+siesta 1 29.062 29.062 100.00
+Setup 1 0.096 0.096 0.33
+bands 1 0.000 0.000 0.00
+KSV_init 1 0.000 0.000 0.00
+IterGeom 3 9.655 28.965 99.67
+geom_init 3 1.008 3.023 10.40
+state_init 3 0.034 0.101 0.35
+hsparse 3 0.001 0.002 0.01
+overlap 3 0.032 0.097 0.33
+Setup_H0 3 0.337 1.010 3.48
+naefs 6 0.000 0.001 0.00
+MolMec 6 0.000 0.000 0.00
+kinefsm 6 0.019 0.112 0.38
+nlefsm 6 0.075 0.452 1.55
+DHSCF_Init 3 0.204 0.611 2.10
+DHSCF1 3 0.021 0.064 0.22
+INITMESH 3 0.000 0.000 0.00
+DHSCF2 3 0.182 0.547 1.88
+REMESH 3 0.009 0.027 0.09
+REORD 424 0.000 0.043 0.15
+PHION 3 0.148 0.445 1.53
+COMM_BSC 606 0.000 0.052 0.18
+POISON 31 0.008 0.263 0.90
+fft 62 0.004 0.227 0.78
+setup_H 25 0.762 19.039 65.51
+DHSCF 28 0.983 27.522 94.70
+DHSCF3 28 0.750 21.014 72.31
+rhoofd 28 0.305 8.552 29.43
+partial-charges 28 0.184 5.151 17.72
+XC 28 0.010 0.275 0.95
+GXC-CellXC 28 0.008 0.235 0.81
+gridxc@cellXC 28 0.008 0.235 0.81
+vmat 28 0.233 6.519 22.43
+IterSCF 22 0.785 17.276 59.45
+compute_dm 22 0.006 0.137 0.47
+diagon 22 0.003 0.062 0.21
+cdiag 22 0.002 0.051 0.18
+cdiag1 22 0.000 0.001 0.00
+cdiag2 22 0.000 0.007 0.02
+cdiag3 22 0.002 0.034 0.12
+cdiag4 22 0.000 0.009 0.03
+MIXER 19 0.000 0.001 0.00
+PostSCF 3 2.888 8.663 29.81
+DHSCF4 3 2.169 6.508 22.40
+dfscf 3 2.150 6.450 22.19
+overfsm 3 0.004 0.011 0.04
+writeHSX 3 0.000 0.000 0.00
+state_analysis 3 0.000 0.001 0.00
+siesta_move 3 0.000 0.001 0.00
+Analysis 1 0.001 0.001 0.00
+optical 1 0.000 0.000 0.00
+
+
+>> End of run: 23-APR-2024 17:45:21
+Job completed