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Igor12undefined

Igor12

@Igor12
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  • OPTGEOM for RUNCONFS
    Igor12undefined Igor12

    aerba, Thank you very much for your reply!

    Unfortunately, I don't speak English very well, which is why I may have phrased my question incorrectly.

    My question was that the function OPTGEOM does not work correctly with RUNCONFS. I had already tried the steps you suggested.

    However, I was able to figure out the problem. For geometric optimization, I just needed to specify the keyword more correctly:

    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
    OPTGEOM
    MAXCYCLE
    500
    ENDOPT
    END
    END
    

    I'll leave it here, maybe it will be useful to someone in the future.

    Nevertheless, thank you very much for your responsiveness


  • OPTGEOM for RUNCONFS
    Igor12undefined Igor12

    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
    

  • BILLY software
    Igor12undefined Igor12

    Thank you!


  • BILLY software
    Igor12undefined Igor12

    Hello!
    In many articles where CRYSTAL is used, I have come across the following phrase

    The energy optimization of the basis sets was undertaken using the Billy software.

    which is accompanied by a link to the manual. But there is no information about it in the manual or anywhere else. Can anyone explain what it is? Thank you in advance!

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