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41 lines
586 B
Text
41 lines
586 B
Text
&GLOBAL
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PRINT_LEVEL LOW
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RUN_TYPE DRIVER
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SEED 1
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&END GLOBAL
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&MOTION
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&DRIVER
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HOST myHost
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PORT 8421
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PREFIX ipi
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UNIX
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&END DRIVER
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&END MOTION
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&QS
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METHOD XTB
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&END QS
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&SCF
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EPS_SCF 1.0E-3
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&OT ON
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MINIMIZER DIIS
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PRECONDITIONER FULL_ALL
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&END OT
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&END SCF
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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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PERIODIC NONE
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&END CELL
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&COORD
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O 0.00 0.00 0.00
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H 0.00 -0.75 0.50
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H 0.00 0.75 0.50
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&END COORD
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&END SUBSYS
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&END FORCE_EVAL
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