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75 lines
1.3 KiB
Text
75 lines
1.3 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT H2O-64
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RUN_TYPE MD
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&TIMINGS
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THRESHOLD 0.001
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&END TIMINGS
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&END GLOBAL
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&MOTION
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&MD
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ENSEMBLE NVE
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STEPS 10
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TEMPERATURE 300.0
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TIMESTEP 0.5
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&END MD
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&END MOTION
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&FORCE_EVAL
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METHOD QS
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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 800
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REL_CUTOFF 60
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-12
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METHOD GPW
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&END QS
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&SCF
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EPS_SCF 1.E-7
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MAX_SCF 10
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SCF_GUESS ATOMIC
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&OT ON
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MINIMIZER DIIS
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PRECONDITIONER FULL_SINGLE_INVERSE
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&END OT
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&OUTER_SCF
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EPS_SCF 1.E-7
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MAX_SCF 10
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&END OUTER_SCF
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&PRINT
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&RESTART OFF
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&END RESTART
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&END PRINT
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&END SCF
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&XC
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&XC_FUNCTIONAL
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&MGGA_C_R2SCAN
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&END MGGA_C_R2SCAN
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&MGGA_X_R2SCAN
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&END MGGA_X_R2SCAN
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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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ABC 12.4138 12.4138 12.4138
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&END CELL
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&KIND H
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BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1
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POTENTIAL GTH-MGGA-q1
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&END KIND
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&KIND O
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BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q6
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POTENTIAL GTH-MGGA-q6
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&END KIND
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&TOPOLOGY
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COORD_FILE_FORMAT xyz
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COORD_FILE_NAME geom.xyz
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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