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Merge pull request #120 from Exabyte-io/feat/SOF-7297
SOF-7297: add magnetic flavors to DFT+U calculation
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,52 @@ | ||
| {% if subworkflowContext.MATERIAL_INDEX %} | ||
| {%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%} | ||
| {% endif -%} | ||
| &CONTROL | ||
| calculation = 'scf' | ||
| title = '' | ||
| verbosity = 'low' | ||
| restart_mode = '{{ input.RESTART_MODE }}' | ||
| wf_collect = .true. | ||
| tstress = .true. | ||
| tprnfor = .true. | ||
| outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| prefix = '__prefix__' | ||
| pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %} | ||
| / | ||
| &SYSTEM | ||
| ibrav = {{ input.IBRAV }} | ||
| nat = {{ input.NAT }} | ||
| ntyp = {{ input.NTYP_WITH_LABELS }} | ||
| nspin = 2 | ||
| ecutwfc = {{ cutoffs.wavefunction }} | ||
| ecutrho = {{ cutoffs.density }} | ||
| occupations = 'smearing' | ||
| degauss = 0.005 | ||
| {%- for item in starting_magnetization %} | ||
| starting_magnetization({{ item.index }}) = {{ item.value }} | ||
| {%- endfor %} | ||
| / | ||
| &ELECTRONS | ||
| diagonalization = 'david' | ||
| diago_david_ndim = 4 | ||
| diago_full_acc = .true. | ||
| mixing_beta = 0.3 | ||
| startingwfc = 'atomic+random' | ||
| / | ||
| &IONS | ||
| / | ||
| &CELL | ||
| / | ||
| ATOMIC_SPECIES | ||
| {{ input.ATOMIC_SPECIES_WITH_LABELS }} | ||
| ATOMIC_POSITIONS crystal | ||
| {{ input.ATOMIC_POSITIONS }} | ||
| CELL_PARAMETERS angstrom | ||
| {{ input.CELL_PARAMETERS }} | ||
| K_POINTS automatic | ||
| {% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %} | ||
| HUBBARD {ortho-atomic} | ||
| {% for row in hubbard_j -%} | ||
| {{ row.paramType }} {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.value }} | ||
| {% endfor -%} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,54 @@ | ||
| {% if subworkflowContext.MATERIAL_INDEX %} | ||
| {%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%} | ||
| {% endif -%} | ||
| &CONTROL | ||
| calculation = 'scf' | ||
| title = '' | ||
| verbosity = 'low' | ||
| restart_mode = '{{ input.RESTART_MODE }}' | ||
| wf_collect = .true. | ||
| tstress = .true. | ||
| tprnfor = .true. | ||
| outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| prefix = '__prefix__' | ||
| pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %} | ||
| / | ||
| &SYSTEM | ||
| ibrav = {{ input.IBRAV }} | ||
| nat = {{ input.NAT }} | ||
| ntyp = {{ input.NTYP_WITH_LABELS }} | ||
| nspin = 2 | ||
| ecutwfc = {{ cutoffs.wavefunction }} | ||
| ecutrho = {{ cutoffs.density }} | ||
| occupations = 'smearing' | ||
| degauss = 0.005 | ||
| lda_plus_u = .true. | ||
| lda_plus_u_kind = 0 | ||
| U_projection_type = 'ortho-atomic' | ||
| {%- for row in hubbard_legacy %} | ||
| Hubbard_U({{ row.atomicSpeciesIndex }}) = {{ row.hubbardUValue }} | ||
| {%- endfor %} | ||
| {%- for item in starting_magnetization %} | ||
| starting_magnetization({{ item.index }}) = {{ item.value }} | ||
| {%- endfor %} | ||
| / | ||
| &ELECTRONS | ||
| diagonalization = 'david' | ||
| diago_david_ndim = 4 | ||
| diago_full_acc = .true. | ||
| mixing_beta = 0.3 | ||
| startingwfc = 'atomic+random' | ||
| / | ||
| &IONS | ||
| / | ||
| &CELL | ||
| / | ||
| ATOMIC_SPECIES | ||
| {{ input.ATOMIC_SPECIES_WITH_LABELS }} | ||
| ATOMIC_POSITIONS crystal | ||
| {{ input.ATOMIC_POSITIONS }} | ||
| CELL_PARAMETERS angstrom | ||
| {{ input.CELL_PARAMETERS }} | ||
| K_POINTS automatic | ||
| {% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,52 @@ | ||
| {% if subworkflowContext.MATERIAL_INDEX %} | ||
| {%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%} | ||
| {% endif -%} | ||
| &CONTROL | ||
| calculation = 'scf' | ||
| title = '' | ||
| verbosity = 'low' | ||
| restart_mode = '{{ input.RESTART_MODE }}' | ||
| wf_collect = .true. | ||
| tstress = .true. | ||
| tprnfor = .true. | ||
| outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| prefix = '__prefix__' | ||
| pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %} | ||
| / | ||
| &SYSTEM | ||
| ibrav = {{ input.IBRAV }} | ||
| nat = {{ input.NAT }} | ||
| ntyp = {{ input.NTYP_WITH_LABELS }} | ||
| nspin = 2 | ||
| ecutwfc = {{ cutoffs.wavefunction }} | ||
| ecutrho = {{ cutoffs.density }} | ||
| occupations = 'smearing' | ||
| degauss = 0.005 | ||
| {%- for item in starting_magnetization %} | ||
| starting_magnetization({{ item.index }}) = {{ item.value }} | ||
| {%- endfor %} | ||
| / | ||
| &ELECTRONS | ||
| diagonalization = 'david' | ||
| diago_david_ndim = 4 | ||
| diago_full_acc = .true. | ||
| mixing_beta = 0.3 | ||
| startingwfc = 'atomic+random' | ||
| / | ||
| &IONS | ||
| / | ||
| &CELL | ||
| / | ||
| ATOMIC_SPECIES | ||
| {{ input.ATOMIC_SPECIES_WITH_LABELS }} | ||
| ATOMIC_POSITIONS crystal | ||
| {{ input.ATOMIC_POSITIONS }} | ||
| CELL_PARAMETERS angstrom | ||
| {{ input.CELL_PARAMETERS }} | ||
| K_POINTS automatic | ||
| {% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %} | ||
| HUBBARD {ortho-atomic} | ||
| {% for row in hubbard_u -%} | ||
| U {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.hubbardUValue }} | ||
| {% endfor -%} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,55 @@ | ||
| {% if subworkflowContext.MATERIAL_INDEX %} | ||
| {%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%} | ||
| {% endif -%} | ||
| &CONTROL | ||
| calculation = 'scf' | ||
| title = '' | ||
| verbosity = 'low' | ||
| restart_mode = '{{ input.RESTART_MODE }}' | ||
| wf_collect = .true. | ||
| tstress = .true. | ||
| tprnfor = .true. | ||
| outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %} | ||
| prefix = '__prefix__' | ||
| pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %} | ||
| / | ||
| &SYSTEM | ||
| ibrav = {{ input.IBRAV }} | ||
| nat = {{ input.NAT }} | ||
| ntyp = {{ input.NTYP_WITH_LABELS }} | ||
| nspin = 2 | ||
| ecutwfc = {{ cutoffs.wavefunction }} | ||
| ecutrho = {{ cutoffs.density }} | ||
| occupations = 'smearing' | ||
| degauss = 0.005 | ||
| {%- for item in starting_magnetization %} | ||
| starting_magnetization({{ item.index }}) = {{ item.value }} | ||
| {%- endfor %} | ||
| / | ||
| &ELECTRONS | ||
| diagonalization = 'david' | ||
| diago_david_ndim = 4 | ||
| diago_full_acc = .true. | ||
| mixing_beta = 0.3 | ||
| startingwfc = 'atomic+random' | ||
| / | ||
| &IONS | ||
| / | ||
| &CELL | ||
| / | ||
| ATOMIC_SPECIES | ||
| {{ input.ATOMIC_SPECIES_WITH_LABELS }} | ||
| ATOMIC_POSITIONS crystal | ||
| {{ input.ATOMIC_POSITIONS }} | ||
| CELL_PARAMETERS angstrom | ||
| {{ input.CELL_PARAMETERS }} | ||
| K_POINTS automatic | ||
| {% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %} | ||
| HUBBARD {ortho-atomic} | ||
| {% for row in hubbard_u -%} | ||
| U {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.hubbardUValue }} | ||
| {% endfor -%} | ||
| {% for row in hubbard_v -%} | ||
| V {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.atomicSpecies2 }}-{{ row.atomicOrbital2 }} {{ row.siteIndex }} {{ row.siteIndex2 }} {{ row.hubbardVValue }} | ||
| {% endfor -%} |
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