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49 lines
895 B
Text
49 lines
895 B
Text
#CPQA DEPENDS argon-ref.inp
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#CPQA INCLUDE argon-fit.inp
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&GLOBAL
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PROGRAM OPTIMIZE_INPUT
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PROJECT FITIT
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RUN_TYPE NONE
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SEED 1
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&END GLOBAL
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&OPTIMIZE_INPUT
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ACCURACY 0.0002
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MAX_FUN 11
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METHOD FORCE_MATCHING
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! will be randomized by 10%
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RANDOMIZE_VARIABLES 10
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STEP_SIZE 0.5
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&FORCE_MATCHING
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GROUP_SIZE 2
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OPTIMIZE_FILE_NAME argon-fit.inp
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REF_CELL_FILE_NAME REF-1.cell
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REF_FORCE_FILE_NAME REF-frc-1.xyz
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REF_TRAJ_FILE_NAME REF-pos-1.xyz
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SHIFT_MM 0.0
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SHIFT_QM 0.0
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&COMPARE_ENERGIES
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&EACH
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POWELL_OPT 5
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&END EACH
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&END COMPARE_ENERGIES
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&END FORCE_MATCHING
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&HISTORY
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&EACH
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POWELL_OPT 5
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&END EACH
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&END HISTORY
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&RESTART
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&EACH
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POWELL_OPT 5
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&END EACH
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&END RESTART
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&VARIABLE
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LABEL PRM01
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VALUE 119.8
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&END VARIABLE
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&VARIABLE
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LABEL PRM02
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VALUE 3.4
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&END VARIABLE
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&END OPTIMIZE_INPUT
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