Skip to content
  • Home
  • Recent
Collapse
Brand Logo
CRYSTAL23
Latest v1.0.1
Tutorials Try the Demo Get a License
Tutorials Try the Demo Get a License Instagram
Igor12undefined

Igor12

@Igor12
About
Posts
3
Topics
2
Groups
0
Followers
0
Following
0

Posts

Recent Best Controversial

  • 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!

  • Login

  • Don't have an account? Register

  • Login or register to search.
  • First post
    Last post
0
  • Home
  • Recent