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OPTGEOM for RUNCONFS

Scheduled Pinned Locked Moved Geometry Optimisations
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  • Igor12undefined Offline
    Igor12undefined Offline
    Igor12
    wrote last edited by
    #1

    Hello!
    Help with the problem! When you try to run geometry optimization for configurations, only the geometry optimization of the original connection is started. I am attaching a view of a part of the input file, as it is all set.

    CRYSTAL
    0 0 0
    194
    3.065 17.656
    4
    22 0 0 0.5
    14 0 0 0.75
    22 0.666666 0.333333 0.364919
    6 0.333333 0.666666 0.427507
    SCELCONF
    1 0 0
    0 1 0
    0 0 1
    RUNCONFS
    ATOMSUBS
    22 273
    END
    OPTGEOM
    MAXCYCLE
    500
    END
    END

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