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50 lines
868 B
Text
50 lines
868 B
Text
&GLOBAL
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PRINT_LEVEL MEDIUM
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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 300
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-12
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EPS_GVG 1.0E-7
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EPS_PGF_ORB 1.0E-7
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&END QS
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&SCF
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EPS_DIIS 0.4
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EPS_SCF 3.0E-6
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MAX_SCF 150
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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 5.0 5.0 5.0
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&END CELL
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&COORD
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O 3.71590 2.5 2.5
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O 1.65536 3.37465 2.5
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N 2.5 2.5 2.5
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&END COORD
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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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&KIND N
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q5
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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