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39fe4c47c6
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org> Co-authored-by: Thomas Kuehne <kuehne88@users.noreply.github.com>
67 lines
1.3 KiB
Text
67 lines
1.3 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT h2o-uzh-gth-gapw-force-1
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RUN_TYPE DEBUG
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&END GLOBAL
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&DEBUG
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CHECK_ATOM_FORCE 1 x
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DEBUG_FORCES T
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DEBUG_STRESS_TENSOR F
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DX 0.0005
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MAX_RELATIVE_ERROR 0.10
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STOP_ON_MISMATCH T
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&END DEBUG
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
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POTENTIAL_FILE_NAME POTENTIAL_UZH
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&MGRID
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CUTOFF 240
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NGRIDS 5
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REL_CUTOFF 40
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&END MGRID
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&QS
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ALPHA_WEIGHTS 6.5
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EPS_DEFAULT 1.0E-10
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GAPW_ACCURATE_XCINT T
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METHOD GAPW
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&END QS
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&SCF
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EPS_SCF 1.0E-7
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MAX_SCF 80
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SCF_GUESS ATOMIC
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&END SCF
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&XC
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DENSITY_CUTOFF 1.0E-11
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&XC_FUNCTIONAL PBE
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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A 5.0 0.0 0.0
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B 0.25 5.1 0.0
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C 0.15 0.35 5.2
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&END CELL
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&COORD
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O 0.110000 0.170000 -0.045587
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H 0.260000 -0.627136 0.570545
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H -0.180000 0.897136 0.440545
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&END COORD
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&KIND H
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BASIS_SET DZVP-MOLOPT-PBE-GTH-q1
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LEBEDEV_GRID 50
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POTENTIAL GTH-PBE-q1
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RADIAL_GRID 50
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&END KIND
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&KIND O
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BASIS_SET DZVP-MOLOPT-PBE-GTH-q6
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LEBEDEV_GRID 50
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POTENTIAL GTH-PBE-q6
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RADIAL_GRID 50
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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