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42 lines
599 B
Text
42 lines
599 B
Text
&GLOBAL
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PRINT_LEVEL LOW
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RUN_TYPE GEO_OPT
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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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SLEEP_TIME 0.1
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UNIX
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&END DRIVER
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&GEO_OPT
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MAX_ITER 10
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OPTIMIZER BFGS
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TYPE MINIMIZATION
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&END GEO_OPT
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&PRINT
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&FORCES
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&EACH
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GEO_OPT 1
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&END EACH
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&END FORCES
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&END PRINT
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&END MOTION
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&FORCE_EVAL
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METHOD IPI
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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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