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https://github.com/cp2k/cp2k.git
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81 lines
1.6 KiB
Text
81 lines
1.6 KiB
Text
&GLOBAL
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PRINT_LEVEL SILENT
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PROJECT IH
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RUN_TYPE ENERGY
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&TIMINGS
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THRESHOLD 0.01
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&END TIMINGS
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&END GLOBAL
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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
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BASIS_SET_FILE_NAME HFX_BASIS
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BASIS_SET_FILE_NAME ./REGTEST_BASIS
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POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS
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SORT_BASIS EXP
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&KPOINTS
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PARALLEL_GROUP_SIZE -1
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SCHEME MONKHORST-PACK 4 4 1
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&END KPOINTS
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&MGRID
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CUTOFF 100
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REL_CUTOFF 20
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-15
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EPS_PGF_ORB 1.0E-15
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METHOD GPW
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&END QS
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&SCF
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ADDED_MOS -1
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EPS_SCF 1.0E-5
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MAX_SCF 100
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SCF_GUESS ATOMIC
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&END SCF
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&XC
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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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&PROPERTIES
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&BANDSTRUCTURE
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&BANDSTRUCTURE_PATH
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NPOINTS 10
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SPECIAL_POINT Gamma 0.0 0.0 0.0
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SPECIAL_POINT X 0.5 0.0 0.0
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SPECIAL_POINT Y 0.0 0.5 0.0
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SPECIAL_POINT Gamma 0.0 0.0 0.0
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&END BANDSTRUCTURE_PATH
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&GW
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EPS_FILTER 1.0E-5
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FREQ_MAX_FIT 27.211
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HEDIN_SHIFT FALSE
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NUM_TIME_FREQ_POINTS 10
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&END GW
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&SOC
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&END SOC
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&END BANDSTRUCTURE
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&END PROPERTIES
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&SUBSYS
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&CELL
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ABC [angstrom] 7.000 10.000 7.000
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PERIODIC XY
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&END CELL
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&COORD
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H 0.2 0.0 0.0
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I 1.2 0.0 0.0
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&END COORD
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&KIND H
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BASIS_SET ORB DZVP-GTH
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BASIS_SET RI_AUX RI-dummy-regtest
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POTENTIAL GTH-PBE-q1
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&END KIND
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&KIND I
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BASIS_SET ORB SZV-MOLOPT-SR-GTH
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BASIS_SET RI_AUX RI-dummy-regtest
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POTENTIAL GTH-PBE-q7
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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