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47 lines
826 B
Text
47 lines
826 B
Text
&GLOBAL
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PRINT_LEVEL LOW
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RUN_TYPE GEO_OPT
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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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LSD
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&MGRID
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CUTOFF 200
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&END MGRID
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&QS
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&END QS
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&SCF
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CHOLESKY OFF
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EPS_SCF 1.0E-5
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SCF_GUESS ATOMIC
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&MIXING
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ALPHA 0.4
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METHOD DIRECT_P_MIXING
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&END MIXING
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&END SCF
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&XC
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&XC_FUNCTIONAL Pade
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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 10.0 10.0 10.0
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&END CELL
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&COORD
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H 0.000000 -0.757136 0.520545
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O 0.000000 0.000000 -0.065587
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H 0.000000 0.757136 0.520545
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&END COORD
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&KIND H
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BASIS_SET DZV-GTH-PADE
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POTENTIAL GTH-PADE-q1
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&END KIND
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&KIND O
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q6
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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