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76 lines
1.5 KiB
Text
76 lines
1.5 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT libbqb_test_01
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RUN_TYPE ENERGY
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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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POTENTIAL_FILE_NAME POTENTIAL
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&MGRID
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CUTOFF 200
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NGRIDS 5
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REL_CUTOFF 40
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&END MGRID
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&PRINT
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&E_DENSITY_BQB
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CHECK
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FILENAME =out.bqb
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&END E_DENSITY_BQB
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&END PRINT
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&QS
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EPS_DEFAULT 1.0E-10
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&END QS
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&SCF
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EPS_SCF 1.0E-6
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MAX_SCF 15
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SCF_GUESS ATOMIC
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&OT
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MINIMIZER DIIS
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PRECONDITIONER FULL_ALL
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&END OT
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&OUTER_SCF
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EPS_SCF 1.0E-6
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MAX_SCF 20
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&END OUTER_SCF
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&PRINT
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&RESTART
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&EACH
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MD 0
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&END EACH
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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 PBE
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&END XC_FUNCTIONAL
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&XC_GRID
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XC_DERIV NN10_SMOOTH
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XC_SMOOTH_RHO NN10
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&END XC_GRID
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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 10.0 10.0 10.0
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&END CELL
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&COORD
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O -2.05324 0.38067 -0.16312
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H -1.33100 0.89052 0.28284
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H -1.82503 -0.56850 0.00122
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O 1.30380 0.61328 0.87127
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H 1.45893 -0.19270 0.31516
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H 1.53008 1.37137 0.27775
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&END COORD
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&KIND H
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BASIS_SET SZV-MOLOPT-SR-GTH
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POTENTIAL GTH-BLYP-q1
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&END KIND
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&KIND O
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BASIS_SET SZV-MOLOPT-SR-GTH
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POTENTIAL GTH-BLYP-q6
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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