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SOF-7189: new templates for cp.x molecular dynamics calculation
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,51 @@ | ||
| {% if subworkflowContext.MATERIAL_INDEX %} | ||
| {%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%} | ||
| {% endif -%} | ||
| &CONTROL | ||
| calculation = 'cp' | ||
| title = '' | ||
| restart_mode = '{{ input.RESTART_MODE }}' | ||
| tstress = .true. | ||
| tprnfor = .true. | ||
| outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| prefix = 'cp' | ||
| pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %} | ||
| nstep = 100 | ||
| iprint = 1 | ||
| dt = 5.0 | ||
| / | ||
| &SYSTEM | ||
| ibrav = {{ input.IBRAV }} | ||
| nat = {{ input.NAT }} | ||
| ntyp = {{ input.NTYP }} | ||
| ecutwfc = {{ cutoffs.wavefunction }} | ||
| ecutrho = {{ cutoffs.density }} | ||
| / | ||
| &ELECTRONS | ||
| electron_dynamics = 'verlet' | ||
| electron_velocities = 'zero' | ||
| emass = 300.0 | ||
| / | ||
| &IONS | ||
| ion_dynamics = 'verlet' | ||
| ion_velocities = 'zero' | ||
| tempw = 300 | ||
| / | ||
| &CELL | ||
| / | ||
| &WANNIER | ||
| nit = 60, | ||
| calwf = 3, | ||
| tolw = 1.D-6, | ||
| nsteps = 50, | ||
| adapt = .FALSE. | ||
| wfdt = 2.0D0, | ||
| wf_q = 500.D0, | ||
| wf_friction = 0.3d0, | ||
| / | ||
| ATOMIC_SPECIES | ||
| {{ input.ATOMIC_SPECIES }} | ||
| ATOMIC_POSITIONS crystal | ||
| {{ input.ATOMIC_POSITIONS }} | ||
| CELL_PARAMETERS angstrom | ||
| {{ input.CELL_PARAMETERS }} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,41 @@ | ||
| {% if subworkflowContext.MATERIAL_INDEX %} | ||
| {%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%} | ||
| {% endif -%} | ||
| &CONTROL | ||
| calculation = 'cp-wf' | ||
| title = '' | ||
| restart_mode = '{{ input.RESTART_MODE }}' | ||
| tstress = .true. | ||
| tprnfor = .true. | ||
| outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| prefix = 'cp_wf' | ||
| pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %} | ||
| nstep = 100 | ||
| iprint = 1 | ||
| dt = 5.0 | ||
| / | ||
| &SYSTEM | ||
| ibrav = {{ input.IBRAV }} | ||
| nat = {{ input.NAT }} | ||
| ntyp = {{ input.NTYP }} | ||
| ecutwfc = {{ cutoffs.wavefunction }} | ||
| ! ecutrho = {{ cutoffs.density }} | ||
| / | ||
| &ELECTRONS | ||
| electron_dynamics = 'verlet' | ||
| electron_velocities = 'zero' | ||
| emass = 300.0 | ||
| / | ||
| &IONS | ||
| ion_dynamics = 'verlet' | ||
| ion_velocities = 'zero' | ||
| tempw = 300 | ||
| / | ||
| &CELL | ||
| / | ||
| ATOMIC_SPECIES | ||
| {{ input.ATOMIC_SPECIES }} | ||
| ATOMIC_POSITIONS crystal | ||
| {{ input.ATOMIC_POSITIONS }} | ||
| CELL_PARAMETERS angstrom | ||
| {{ input.CELL_PARAMETERS }} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,21 @@ | ||
| monitors: | ||
| - standard_output | ||
| results: [] | ||
| flavors: | ||
| cp: | ||
| input: | ||
| - name: cp.in | ||
| results: [] | ||
| monitors: | ||
| - standard_output | ||
| applicationName: espresso | ||
| executableName: cp.x | ||
|
|
||
| cp_wf: | ||
| input: | ||
| - name: cp_wf.in | ||
| results: [] | ||
| monitors: | ||
| - standard_output | ||
| applicationName: espresso | ||
| executableName: cp.x |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,11 @@ | ||
| - content: !readFile 'assets/espresso/cp.j2.in' | ||
| name: cp.in | ||
| contextProviders: [] | ||
| applicationName: espresso | ||
| executableName: cp.x | ||
|
|
||
| - content: !readFile 'assets/espresso/cp_wf.j2.in' | ||
| name: cp_wf.in | ||
| contextProviders: [] | ||
| applicationName: espresso | ||
| executableName: cp.x |