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benchmarks: Add diag_cu[72,144]_broy.inp (Marcella Iannuzzi)
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&GLOBAL | ||
PROJECT diag_cu72_broy | ||
! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU. | ||
RUN_TYPE ENERGY | ||
&PRINT_ELPA ON | ||
&END PRINT_ELPA | ||
&END GLOBAL | ||
&FORCE_EVAL | ||
METHOD Quickstep | ||
STRESS_TENSOR ANALYTICAL | ||
&DFT | ||
BASIS_SET_FILE_NAME BASIS_MOLOPT | ||
POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
&MGRID | ||
NGRIDS 5 | ||
CUTOFF 400 | ||
REL_CUTOFF 40 | ||
&END MGRID | ||
&QS | ||
METHOD GPW | ||
EXTRAPOLATION USE_PREV_WF | ||
&END QS | ||
&SCF | ||
SCF_GUESS ATOMIC | ||
EPS_SCF 1.0E-6 | ||
ADDED_MOS 100 | ||
&SMEAR ON | ||
METHOD FERMI_DIRAC | ||
ELECTRONIC_TEMPERATURE [K] 300 | ||
&END SMEAR | ||
&DIAGONALIZATION | ||
ALGORITHM STANDARD | ||
EPS_ADAPT 0.01 | ||
&END DIAGONALIZATION | ||
&MIXING | ||
METHOD BROYDEN_MIXING | ||
ALPHA 0.1 | ||
BETA 1.5 | ||
NBROYDEN 8 | ||
&END | ||
&RESTART OFF | ||
&END | ||
&END | ||
&END SCF | ||
&XC | ||
&XC_FUNCTIONAL PBE | ||
&END XC_FUNCTIONAL | ||
&VDW_POTENTIAL | ||
POTENTIAL_TYPE NON_LOCAL | ||
&NON_LOCAL | ||
CUTOFF 300 | ||
TYPE RVV10 | ||
KERNEL_FILE_NAME rVV10_kernel_table.dat | ||
&END NON_LOCAL | ||
&END VDW_POTENTIAL | ||
&END XC | ||
&END DFT | ||
&SUBSYS | ||
&TOPOLOGY | ||
MULTIPLE_UNIT_CELL 2 1 1 | ||
&END | ||
&CELL | ||
ABC 15.315933 13.263986 4.168469 | ||
MULTIPLE_UNIT_CELL 2 1 1 | ||
&END CELL | ||
&COORD | ||
Cu 0. -5.895105 -4.168469 | ||
Cu -2.5526555 -5.895105 -4.168469 | ||
Cu -3.8289833 -3.6844404 -4.168469 | ||
Cu -1.2763277 -3.6844404 -4.168469 | ||
Cu 5.105311 -5.895105 -4.168469 | ||
Cu 2.5526555 -5.895105 -4.168469 | ||
Cu 1.2763276 -3.6844404 -4.168469 | ||
Cu 3.8289833 -3.6844404 -4.168469 | ||
Cu -5.1053114 -5.895105 -4.168469 | ||
Cu 7.6579666 -5.895105 -4.168469 | ||
Cu 6.3816385 -3.6844404 -4.168469 | ||
Cu -6.3816395 -3.6844404 -4.168469 | ||
Cu 0. -1.4737763 -4.168469 | ||
Cu -2.5526555 -1.4737763 -4.168469 | ||
Cu -3.8289833 0.7368884 -4.168469 | ||
Cu -1.2763277 0.7368884 -4.168469 | ||
Cu 5.105311 -1.4737763 -4.168469 | ||
Cu 2.5526555 -1.4737763 -4.168469 | ||
Cu 1.2763276 0.7368884 -4.168469 | ||
Cu 3.8289833 0.7368884 -4.168469 | ||
Cu -5.1053114 -1.4737763 -4.168469 | ||
Cu 7.6579666 -1.4737763 -4.168469 | ||
Cu 6.3816385 0.7368884 -4.168469 | ||
Cu -6.3816395 0.7368884 -4.168469 | ||
Cu 0. 2.9475527 -4.168469 | ||
Cu -2.5526555 2.9475527 -4.168469 | ||
Cu -3.8289833 5.1582174 -4.168469 | ||
Cu -1.2763277 5.1582174 -4.168469 | ||
Cu 5.105311 2.9475527 -4.168469 | ||
Cu 2.5526555 2.9475527 -4.168469 | ||
Cu 1.2763276 5.1582174 -4.168469 | ||
Cu 3.8289833 5.1582174 -4.168469 | ||
Cu -5.1053114 2.9475527 -4.168469 | ||
Cu 7.6579666 2.9475527 -4.168469 | ||
Cu 6.3816385 5.1582174 -4.168469 | ||
Cu -6.3816395 5.1582174 -4.168469 | ||
Cu 2.5526555 5.8951044 -2.0842345 | ||
Cu 0. 5.8951044 -2.0842345 | ||
Cu -1.2763278 -5.158217 -2.0842345 | ||
Cu 1.2763277 -5.158217 -2.0842345 | ||
Cu 7.6579666 5.8951044 -2.0842345 | ||
Cu 5.105311 5.8951044 -2.0842345 | ||
Cu 3.828983 -5.158217 -2.0842345 | ||
Cu 6.3816385 -5.158217 -2.0842345 | ||
Cu -2.5526562 5.8951044 -2.0842345 | ||
Cu -5.1053114 5.8951044 -2.0842345 | ||
Cu -6.3816395 -5.158217 -2.0842345 | ||
Cu -3.8289843 -5.158217 -2.0842345 | ||
Cu 2.5526555 -2.9475527 -2.0842345 | ||
Cu 0. -2.9475527 -2.0842345 | ||
Cu -1.2763278 -0.73688793 -2.0842345 | ||
Cu 1.2763277 -0.73688793 -2.0842345 | ||
Cu 7.6579666 -2.9475527 -2.0842345 | ||
Cu 5.105311 -2.9475527 -2.0842345 | ||
Cu 3.828983 -0.73688793 -2.0842345 | ||
Cu 6.3816385 -0.73688793 -2.0842345 | ||
Cu -2.5526562 -2.9475527 -2.0842345 | ||
Cu -5.1053114 -2.9475527 -2.0842345 | ||
Cu -6.3816395 -0.73688793 -2.0842345 | ||
Cu -3.8289843 -0.73688793 -2.0842345 | ||
Cu 2.5526555 1.4737759 -2.0842345 | ||
Cu 0. 1.4737759 -2.0842345 | ||
Cu -1.2763278 3.6844397 -2.0842345 | ||
Cu 1.2763277 3.6844397 -2.0842345 | ||
Cu 7.6579666 1.4737759 -2.0842345 | ||
Cu 5.105311 1.4737759 -2.0842345 | ||
Cu 3.828983 3.6844397 -2.0842345 | ||
Cu 6.3816385 3.6844397 -2.0842345 | ||
Cu -2.5526562 1.4737759 -2.0842345 | ||
Cu -5.1053114 1.4737759 -2.0842345 | ||
Cu -6.3816395 3.6844397 -2.0842345 | ||
Cu -3.8289843 3.6844397 -2.0842345 | ||
&END COORD | ||
&KIND Cu | ||
BASIS_SET DZVP-MOLOPT-SR-GTH | ||
POTENTIAL GTH-PBE-q11 | ||
&END KIND | ||
&END SUBSYS | ||
&END FORCE_EVAL |
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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,142 @@ | ||
&GLOBAL | ||
PROJECT diag_cu72_broy | ||
! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU. | ||
RUN_TYPE ENERGY | ||
&PRINT_ELPA ON | ||
&END PRINT_ELPA | ||
&END GLOBAL | ||
&FORCE_EVAL | ||
METHOD Quickstep | ||
STRESS_TENSOR ANALYTICAL | ||
&DFT | ||
BASIS_SET_FILE_NAME BASIS_MOLOPT | ||
POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
&MGRID | ||
NGRIDS 5 | ||
CUTOFF 400 | ||
REL_CUTOFF 40 | ||
&END MGRID | ||
&QS | ||
METHOD GPW | ||
EXTRAPOLATION USE_PREV_WF | ||
&END QS | ||
&SCF | ||
SCF_GUESS ATOMIC | ||
EPS_SCF 1.0E-6 | ||
ADDED_MOS 100 | ||
&SMEAR ON | ||
METHOD FERMI_DIRAC | ||
ELECTRONIC_TEMPERATURE [K] 300 | ||
&END SMEAR | ||
&DIAGONALIZATION | ||
ALGORITHM STANDARD | ||
EPS_ADAPT 0.01 | ||
&END DIAGONALIZATION | ||
&MIXING | ||
METHOD BROYDEN_MIXING | ||
ALPHA 0.1 | ||
BETA 1.5 | ||
NBROYDEN 8 | ||
&END | ||
&RESTART OFF | ||
&END | ||
&END | ||
&END SCF | ||
&XC | ||
&XC_FUNCTIONAL PBE | ||
&END XC_FUNCTIONAL | ||
&VDW_POTENTIAL | ||
POTENTIAL_TYPE NON_LOCAL | ||
&NON_LOCAL | ||
CUTOFF 300 | ||
TYPE RVV10 | ||
KERNEL_FILE_NAME rVV10_kernel_table.dat | ||
&END NON_LOCAL | ||
&END VDW_POTENTIAL | ||
&END XC | ||
&END DFT | ||
&SUBSYS | ||
&CELL | ||
ABC 15.315933 13.263986 4.168469 | ||
&END CELL | ||
&COORD | ||
Cu 0. -5.895105 -4.168469 | ||
Cu -2.5526555 -5.895105 -4.168469 | ||
Cu -3.8289833 -3.6844404 -4.168469 | ||
Cu -1.2763277 -3.6844404 -4.168469 | ||
Cu 5.105311 -5.895105 -4.168469 | ||
Cu 2.5526555 -5.895105 -4.168469 | ||
Cu 1.2763276 -3.6844404 -4.168469 | ||
Cu 3.8289833 -3.6844404 -4.168469 | ||
Cu -5.1053114 -5.895105 -4.168469 | ||
Cu 7.6579666 -5.895105 -4.168469 | ||
Cu 6.3816385 -3.6844404 -4.168469 | ||
Cu -6.3816395 -3.6844404 -4.168469 | ||
Cu 0. -1.4737763 -4.168469 | ||
Cu -2.5526555 -1.4737763 -4.168469 | ||
Cu -3.8289833 0.7368884 -4.168469 | ||
Cu -1.2763277 0.7368884 -4.168469 | ||
Cu 5.105311 -1.4737763 -4.168469 | ||
Cu 2.5526555 -1.4737763 -4.168469 | ||
Cu 1.2763276 0.7368884 -4.168469 | ||
Cu 3.8289833 0.7368884 -4.168469 | ||
Cu -5.1053114 -1.4737763 -4.168469 | ||
Cu 7.6579666 -1.4737763 -4.168469 | ||
Cu 6.3816385 0.7368884 -4.168469 | ||
Cu -6.3816395 0.7368884 -4.168469 | ||
Cu 0. 2.9475527 -4.168469 | ||
Cu -2.5526555 2.9475527 -4.168469 | ||
Cu -3.8289833 5.1582174 -4.168469 | ||
Cu -1.2763277 5.1582174 -4.168469 | ||
Cu 5.105311 2.9475527 -4.168469 | ||
Cu 2.5526555 2.9475527 -4.168469 | ||
Cu 1.2763276 5.1582174 -4.168469 | ||
Cu 3.8289833 5.1582174 -4.168469 | ||
Cu -5.1053114 2.9475527 -4.168469 | ||
Cu 7.6579666 2.9475527 -4.168469 | ||
Cu 6.3816385 5.1582174 -4.168469 | ||
Cu -6.3816395 5.1582174 -4.168469 | ||
Cu 2.5526555 5.8951044 -2.0842345 | ||
Cu 0. 5.8951044 -2.0842345 | ||
Cu -1.2763278 -5.158217 -2.0842345 | ||
Cu 1.2763277 -5.158217 -2.0842345 | ||
Cu 7.6579666 5.8951044 -2.0842345 | ||
Cu 5.105311 5.8951044 -2.0842345 | ||
Cu 3.828983 -5.158217 -2.0842345 | ||
Cu 6.3816385 -5.158217 -2.0842345 | ||
Cu -2.5526562 5.8951044 -2.0842345 | ||
Cu -5.1053114 5.8951044 -2.0842345 | ||
Cu -6.3816395 -5.158217 -2.0842345 | ||
Cu -3.8289843 -5.158217 -2.0842345 | ||
Cu 2.5526555 -2.9475527 -2.0842345 | ||
Cu 0. -2.9475527 -2.0842345 | ||
Cu -1.2763278 -0.73688793 -2.0842345 | ||
Cu 1.2763277 -0.73688793 -2.0842345 | ||
Cu 7.6579666 -2.9475527 -2.0842345 | ||
Cu 5.105311 -2.9475527 -2.0842345 | ||
Cu 3.828983 -0.73688793 -2.0842345 | ||
Cu 6.3816385 -0.73688793 -2.0842345 | ||
Cu -2.5526562 -2.9475527 -2.0842345 | ||
Cu -5.1053114 -2.9475527 -2.0842345 | ||
Cu -6.3816395 -0.73688793 -2.0842345 | ||
Cu -3.8289843 -0.73688793 -2.0842345 | ||
Cu 2.5526555 1.4737759 -2.0842345 | ||
Cu 0. 1.4737759 -2.0842345 | ||
Cu -1.2763278 3.6844397 -2.0842345 | ||
Cu 1.2763277 3.6844397 -2.0842345 | ||
Cu 7.6579666 1.4737759 -2.0842345 | ||
Cu 5.105311 1.4737759 -2.0842345 | ||
Cu 3.828983 3.6844397 -2.0842345 | ||
Cu 6.3816385 3.6844397 -2.0842345 | ||
Cu -2.5526562 1.4737759 -2.0842345 | ||
Cu -5.1053114 1.4737759 -2.0842345 | ||
Cu -6.3816395 3.6844397 -2.0842345 | ||
Cu -3.8289843 3.6844397 -2.0842345 | ||
&END COORD | ||
&KIND Cu | ||
BASIS_SET DZVP-MOLOPT-SR-GTH | ||
POTENTIAL GTH-PBE-q11 | ||
&END KIND | ||
&END SUBSYS | ||
&END FORCE_EVAL |
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