Skip to content

Commit

Permalink
Exit code for early stop due to Fermi shift
Browse files Browse the repository at this point in the history 
Fixes #57

We introduce an exit code for the early stop of `hp.x`
when it detects an insulator treated as a metal,
which would otherwise finish with exit status 0,
but without any actual useful data produced.
  • Loading branch information
@bastonero
bastonero authored Dec 15, 2023
1 parent 8be0c77 commit 31ae4e9
Show file tree
Hide file tree
Showing 6 changed files with 257 additions and 2 deletions.
3 changes: 3 additions & 0 deletions src/aiida_quantumespresso_hp/calculations/hp.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -183,6 +183,9 @@ def define(cls, spec):
message='One of the required perturbation inputs files was not found.')
spec.exit_code(365, 'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS',
message='The atomic positions were not sorted with Hubbard sites first.')
spec.exit_code(366, 'ERROR_FERMI_SHIFT',
message=('The code failed due to Fermi shift, probably due to low energy cutoff '
'or due to an incorrect treatment of an insulating state (i.e. no smearing shoudl be used).'))

# Significant errors but calculation can be used to restart
spec.exit_code(400, 'ERROR_OUT_OF_WALLTIME',
Expand Down
1 change: 1 addition & 0 deletions src/aiida_quantumespresso_hp/parsers/hp.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -135,6 +135,7 @@ def validate_premature_exit(self, logs):
'ERROR_COMPUTING_CHOLESKY',
'ERROR_MISSING_CHI_MATRICES',
'ERROR_INCOMPATIBLE_FFT_GRID',
'ERROR_FERMI_SHIFT',
]:
if exit_status in logs['error']:
return self.exit_codes.get(exit_status)
Expand Down
3 changes: 2 additions & 1 deletion src/aiida_quantumespresso_hp/parsers/parse_raw/hp.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -87,7 +87,8 @@ def detect_important_message(logs, line):
'Reconstruction problem: some chi were not found': 'ERROR_MISSING_CHI_MATRICES',
'incompatible FFT grid': 'ERROR_INCOMPATIBLE_FFT_GRID',
REG_ERROR_CONVERGENCE_NOT_REACHED: 'ERROR_CONVERGENCE_NOT_REACHED',
ERROR_POSITIONS: 'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS'
ERROR_POSITIONS: 'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS',
'WARNING: The Fermi energy shift is zero or too big!': 'ERROR_FERMI_SHIFT',
},
'warning': {
'Warning:': None,
Expand Down
13 changes: 13 additions & 0 deletions tests/parsers/fixtures/hp/failed_fermi_shift/aiida.in
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@
&INPUTHP
conv_thr_chi = 1.0000000000d-06
determine_q_mesh_only = .true.
find_atpert = 3
iverbosity = 2
max_seconds = 3.4200000000d+03
nq1 = 4
nq2 = 4
nq3 = 4
outdir = 'out'
perturb_only_atom(13) = .true.
prefix = 'aiida'
/
236 changes: 236 additions & 0 deletions tests/parsers/fixtures/hp/failed_fermi_shift/aiida.out
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,236 @@
Program HP v.7.2 starts on 5Jun2023 at 13:54:28

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 48 processors

MPI processes distributed on 1 nodes
K-points division: npool = 16
R & G space division: proc/nbgrp/npool/nimage = 3
24962 MiB available memory on the printing compute node when the environment starts


=---------------------------------------------------------------------------=

Calculation of Hubbard parameters using the HP code based on DFPT

Please cite the following papers when using this program:

- HP code : Comput. Phys. Commun. 279, 108455 (2022).

- Theory : Phys. Rev. B 98, 085127 (2018) and

Phys. Rev. B 103, 045141 (2021).

=-----------------------------------------------------------------------------=

Reading xml data from directory:

out/aiida.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 905 905 271 30463 30463 5034
Max 906 906 271 30465 30465 5035
Sum 2717 2717 813 91393 91393 15103

Using Slab Decomposition


Check: negative core charge= -0.000036
Reading collected, re-writing distributed wavefunctions


bravais-lattice index = 0
lattice parameter (alat) = 12.3672 (a.u.)
unit-cell volume = 1453.9300 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 2
kinetic-energy cut-off = 60.00 (Ry)
charge density cut-off = 240.00 (Ry)
conv. thresh. for NSCF = 1.0E-11
conv. thresh. for chi = 1.0E-06
Input Hubbard parameters (in eV):
V ( 1, 1) = 5.0000
V ( 1, 229) = 0.0000
V ( 1, 230) = 0.0000
V ( 2, 2) = 5.0000
V ( 2, 6) = 0.0000
V ( 2, 405) = 0.0000
V ( 3, 3) = 5.0000
V ( 4, 4) = 5.0000
V ( 5, 5) = 0.0000
V ( 5, 34) = 0.0000
V ( 5, 209) = 0.0000
V ( 6, 2) = 0.0000
V ( 6, 6) = 0.0000
V ( 6, 209) = 0.0000
V ( 7, 7) = 0.0000
V ( 8, 8) = 0.0000
V ( 9, 9) = 0.0000
V ( 10, 10) = 0.0000
V ( 11, 11) = 0.0000
V ( 12, 12) = 0.0000
V ( 13, 13) = 0.0000
V ( 14, 14) = 0.0000
V ( 15, 15) = 0.0000
V ( 16, 16) = 0.0000

celldm(1) = 12.36723 celldm(2) = 0.00000 celldm(3) = 0.00000
celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000

crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.5609 0.5784 0.5924 )
a(2) = ( 0.5609 -0.5784 -0.5924 )
a(3) = ( -0.5609 0.5784 -0.5924 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.8915 0.8645 0.0000 )
b(2) = ( 0.8915 0.0000 -0.8440 )
b(3) = ( 0.0000 0.8645 -0.8440 )

Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 W 183.8400 tau( 1) = ( -0.28043 0.57835 -0.55568 )
2 W 183.8400 tau( 2) = ( 0.84128 0.00000 -0.03673 )
3 W 183.8400 tau( 3) = ( 0.28043 0.00000 -0.55450 )
4 W 183.8400 tau( 4) = ( 0.28043 0.57835 -0.03791 )
5 O 15.9994 tau( 5) = ( 0.00000 0.00000 0.00000 )
6 O 15.9994 tau( 6) = ( 0.56086 0.00000 0.00000 )
7 O 15.9994 tau( 7) = ( 0.56086 0.57835 0.00000 )
8 O 15.9994 tau( 8) = ( 0.00000 0.57835 0.00000 )
9 O 15.9994 tau( 9) = ( 0.28043 0.28397 0.03317 )
10 O 15.9994 tau( 10) = ( 0.28043 0.29438 -0.62558 )
11 O 15.9994 tau( 11) = ( -0.28043 0.29438 -0.55923 )
12 O 15.9994 tau( 12) = ( 0.84128 0.28397 -0.03317 )
13 O 15.9994 tau( 13) = ( 0.28043 0.00000 -0.87440 )
14 O 15.9994 tau( 14) = ( 0.28043 0.57835 0.28199 )
15 O 15.9994 tau( 15) = ( 0.28043 0.00000 -0.26540 )
16 O 15.9994 tau( 16) = ( 0.28043 0.57835 -0.32701 )

Atom which will be perturbed:

13 O 15.9994 tau(13) = ( 0.28043 0.00000 -0.87440 )

Reading xml data from directory:

out/aiida.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 905 905 271 30463 30463 5034
Max 906 906 271 30465 30465 5035
Sum 2717 2717 813 91393 91393 15103

Using Slab Decomposition


Check: negative core charge= -0.000036
Reading collected, re-writing distributed wavefunctions

=====================================================================

PERTURBED ATOM # 13

site n. atom mass positions (alat units)
13 O 15.9994 tau(13) = ( 0.28043 0.00000 -0.87440 )

=====================================================================

The perturbed atom has a type which is not unique!
Changing the type of the perturbed atom and recomputing the symmetries...
The number of symmetries is reduced :
nsym = 4 nsym_PWscf = 8
Changing the type of the perturbed atom back to its original type...

# Lots of lines neglected

=--------------------------------------------=
SOLVE THE LINEAR SYSTEM
=--------------------------------------------=

atom # 2 q point # 1 iter # 1

Pert. # 1: Fermi energy shift (Ry) = -4.4413E+01 -2.8580E-03

WARNING: The Fermi energy shift is zero or too big!
This may happen in two cases:
1. The DOS at the Fermi level is too small:
DOS(E_Fermi) = -0.3691E-05
This means that most likely the system has a gap,
and hence it should NOT be treated as a metal
(otherwise numerical instabilities will appear).
2. Numerical instabilities due to too low cutoff
for hard pseudopotentials.

Stopping...

Solution (for magnetic insulators):
Try to use the 2-step scf procedure as in HP/example02

# Lots of lines neglected

Called by init_run:

Called by electrons:
v_of_rho : 0.17s CPU 0.21s WALL ( 2 calls)
v_h : 0.01s CPU 0.01s WALL ( 2 calls)
v_xc : 0.17s CPU 0.20s WALL ( 2 calls)

Called by c_bands:

Called by sum_band:

Called by *egterg:

Called by h_psi:

General routines
fft : 0.09s CPU 0.16s WALL ( 22 calls)
davcio : 0.00s CPU 0.02s WALL ( 6 calls)

Parallel routines

Hubbard U routines
alloc_neigh : 0.33s CPU 0.34s WALL ( 2 calls)

init_vloc : 0.37s CPU 0.37s WALL ( 2 calls)
init_us_1 : 0.02s CPU 0.03s WALL ( 2 calls)

PRINTING TIMING FROM HP ROUTINES:


PRINTING TIMING FROM LR MODULE:


HP : 2.09s CPU 3.79s WALL


This run was terminated on: 13:54:32 5Jun2023

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
3 changes: 2 additions & 1 deletion tests/parsers/test_hp.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -256,8 +256,9 @@ def test_hp_failed_invalid_namelist(aiida_localhost, generate_calc_job_node, gen
@pytest.mark.parametrize(('name', 'exit_status'), (
('failed_no_hubbard_parameters', HpCalculation.exit_codes.ERROR_OUTPUT_HUBBARD_MISSING.status),
('failed_no_hubbard_chi', HpCalculation.exit_codes.ERROR_OUTPUT_HUBBARD_CHI_MISSING.status),
('failed_out_of_walltime', HpCalculation.exit_codes.ERROR_OUT_OF_WALLTIME.status),
('failed_stdout_incomplete', HpCalculation.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE.status),
('failed_fermi_shift', HpCalculation.exit_codes.ERROR_FERMI_SHIFT.status),
('failed_out_of_walltime', HpCalculation.exit_codes.ERROR_OUT_OF_WALLTIME.status),
('failed_computing_cholesky', HpCalculation.exit_codes.ERROR_COMPUTING_CHOLESKY.status),
('failed_missing_chi_matrices', HpCalculation.exit_codes.ERROR_MISSING_CHI_MATRICES.status),
('failed_incompatible_fft_grid', HpCalculation.exit_codes.ERROR_INCOMPATIBLE_FFT_GRID.status),
Expand Down

0 comments on commit 31ae4e9

Please sign in to comment.