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
heimurinnundefined

heimurinn

@heimurinn
About
Posts
2
Topics
1
Groups
0
Followers
0
Following
0

Posts

Recent Best Controversial

  • problems with the calculation of hexagonal structures
    heimurinnundefined heimurinn

    GiacomoAmbrogio Great! It works now! Thanks a lot!


  • problems with the calculation of hexagonal structures
    heimurinnundefined heimurinn

    Hello everyone!
    I have a systematic problem with the calculation of different hexagonal structures. Seems that the group and the geometry is interpreted correctly in all the cases however, there is the same problem on the step "SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS".
    I`ve tried to change the BIPOSIZE & EXCHSIZE values smaller/larger; to vary the points of the k-space so that "DISK SPACE FOR EIGENVECTORS" becomes lower, however seems that the solution lies somewhere else.
    Below are some examples of initial & output files with the same problem.
    Can you hep me to fix it?
    Thanks in advance.

    81_from1.out 81_to1403845.out 81_to1403845.d12 81_from1.d12

  • Login

  • Don't have an account? Register

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