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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,94 @@ | ||
| { | ||
| "&CONTROL": { | ||
| "calculation": "scf", | ||
| "title": "", | ||
| "verbosity": "low", | ||
| "restart_mode": "from_scratch", | ||
| "wf_collect": true, | ||
| "tstress": true, | ||
| "tprnfor": true, | ||
| "outdir": "{{ JOB_WORK_DIR }}/outdir", | ||
| "wfcdir": "{{ JOB_WORK_DIR }}/outdir", | ||
| "prefix": "__prefix__", | ||
| "pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo" | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
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| Original file line number | Diff line number | Diff line change |
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| { | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,4 @@ | ||
| { | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
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| "subtype": "least_squares", | ||
| "type": "linear" | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,4 @@ | ||
| { | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
| { | ||
| "functional": "pbe", | ||
| "dispersionCorrection": "dft-d3", | ||
| "hubbardType": "u", | ||
| "spinPolarization": "collinear", | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,8 @@ | ||
| { | ||
| "type": "dft", | ||
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| "functional": "pbe", | ||
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| "...": "include(../../method.json)" | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,7 @@ | ||
| { | ||
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133 changes: 133 additions & 0 deletions
133
example/properties_directory/non-scalar/dielectric_tensor.json
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| Original file line number | Diff line number | Diff line change |
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