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Add test for stress tensor with vdW correction
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,102 @@ | ||
| &GLOBAL | ||
| PROJECT LiH-stress-pbe-uks | ||
| RUN_TYPE GEO_OPT | ||
| PRINT_LEVEL low | ||
| WALLTIME 600 | ||
| &END GLOBAL | ||
| &MOTION | ||
| &GEO_OPT | ||
| OPTIMIZER BFGS | ||
| MAX_ITER 2 | ||
| MAX_DR 0.001 | ||
| RMS_DR 0.0005 | ||
| MAX_FORCE 0.00015 | ||
| RMS_FORCE 0.0001 | ||
| &END GEO_OPT | ||
| &STRESS | ||
| &END STRESS | ||
| &STRUCTURE_DATA | ||
| DISTANCE 1 5 | ||
| &END STRUCTURE_DATA | ||
| &END PRINT | ||
| &END MOTION | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| STRESS_TENSOR analytical | ||
| &DFT | ||
| UKS | ||
| MULTIPLICITY 9 | ||
| BASIS_SET_FILE_NAME ./LiH.qbf | ||
| POTENTIAL_FILE_NAME ./LiH.qpf | ||
| &MGRID | ||
| CUTOFF 200 | ||
| &END MGRID | ||
| &DFT_CONTROL_PARAMETERS | ||
| &END DFT_CONTROL_PARAMETERS | ||
| &END PRINT | ||
| &QS | ||
| EPS_DEFAULT 1.0E-8 | ||
| EXTRAPOLATION use_prev_p | ||
| &END QS | ||
| &SCF | ||
| EPS_SCF 1.0E-5 | ||
| MAX_SCF 30 | ||
| SCF_GUESS atomic | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END XC_FUNCTIONAL | ||
| &vdW_POTENTIAL | ||
| DISPERSION_FUNCTIONAL PAIR_POTENTIAL | ||
| &PAIR_POTENTIAL | ||
| TYPE DFTD3 | ||
| CALCULATE_C9_TERM yes | ||
| REFERENCE_C9_TERM yes | ||
| LONG_RANGE_CORRECTION yes | ||
| PARAMETER_FILE_NAME dftd3.dat | ||
| VERBOSE_OUTPUT | ||
| REFERENCE_FUNCTIONAL PBE | ||
| &END PAIR_POTENTIAL | ||
| &END vdW_POTENTIAL | ||
| &END XC | ||
| &END DFT | ||
| &STRESS_TENSOR | ||
| COMPONENTS | ||
| &END STRESS_TENSOR | ||
| &END PRINT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC 6.187 6.187 6.187 | ||
| &END CELL | ||
| &COORD | ||
| SCALED | ||
| Li 0.000 0.000 0.000 | ||
| Li 0.500 0.500 0.000 | ||
| Li 0.500 0.000 0.500 | ||
| Li 0.000 0.500 0.500 | ||
| H 0.000 0.500 0.000 | ||
| H 0.000 0.000 0.500 | ||
| H 0.500 0.000 0.000 | ||
| H 0.500 0.500 0.500 | ||
| &END COORD | ||
| &KIND H | ||
| BASIS_SET DZV-GTH-q1 | ||
| POTENTIAL GTH-PBE-q1 | ||
| &END KIND | ||
| &KIND Li | ||
| BASIS_SET DZV-GTH-q3 | ||
| POTENTIAL GTH-PBE-q3 | ||
| &END KIND | ||
| &CELL | ||
| &END CELL | ||
| &KINDS | ||
| BASIS_SET | ||
| POTENTIAL | ||
| &END KINDS | ||
| &END PRINT | ||
| &END SUBSYS | ||
| &END FORCE_EVAL |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,7 +1,8 @@ | ||
| LiH-stress-lda-rks.inp 31 1.0E-10 1.43216316844E-02 | ||
| LiH-stress-lda-uks.inp 31 1.0E-10 -5.41331233597E-02 | ||
| LiH-stress-pbe-rks.inp 31 1.0E-10 3.10592428841E-01 | ||
| LiH-stress-pbe-uks.inp 31 1.0E-10 1.15090744258E-01 | ||
| SiC-stress-pbe-nlcc.inp 31 1.0E-10 -1.84632367133E+01 | ||
| SiC-stress-tpss.inp 31 1.0E-10 1.33145056114E+00 | ||
| LiH-stress-lda-rks.inp 31 1.0E-09 1.43216316844E-02 | ||
| LiH-stress-lda-uks.inp 31 1.0E-09 -5.41331233597E-02 | ||
| LiH-stress-pbe-rks.inp 31 1.0E-09 3.10592428841E-01 | ||
| LiH-stress-pbe-uks.inp 31 1.0E-09 1.15090744258E-01 | ||
| SiC-stress-pbe-nlcc.inp 31 1.0E-09 -1.84632367133E+01 | ||
| SiC-stress-tpss.inp 31 1.0E-09 1.33145056114E+00 | ||
| LiH-stress-pbe-uks-vdW.inp 31 1.0E-09 -8.50249826315E-01 | ||
| #EOF |