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Adding a new dimension to DFT calculations of solids ...

WIEN2k-Mailing List



We have setup a WIEN mailing list and:

  • Questions, comments, bug-reports and corresponding answers should be discussed in the mailing list and not sent directly to P. Blaha
  • Before posting a question, please try to solve the problem yourself. There is
  • If you don't get an answer, it is most likely because your question is:
    • trivial (could be found easily by searching the UG, the FAQs or the digest)
    • did not follow the "Nettiquette" defined below. A message like: "LAPW2 stops in FERMI - Please help me" will most likely not be answered. You need to supply more info (what did you do so far?, what was the specific task?, what is in the error and output files,... maybe we need the struct-file, the scf-file or an input-file,.... as an attachment)
    • nobody knows an answer
  • If you know an answer please reply! We cannot answer all questions ourself.
  • If you don't know an answer, please read carefully any reply to this question, so that you become an "expert" yourself after some time.
  • We hope that from discussing problems in public the whole WIEN user community will benefit.

If you want to participate, you must be subscribed to this list. Goto http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien and subscribe there.

Note: You can only send mails to this list using exactly the same email as what you specified at subscription. Non-member submission is not allowed. When you already included an address in the WIEN2k-registration form, you are automatically subscribed.


Once you are subscribed, send all Questions, comments, bug-reports and corresponding answers to this list: wien@zeus.theochem.tuwien.ac.at

Please follow the following "Nettiquette" (depending on your question, at least some of these points should be included in your mail):

  • I am running wien version xxx on a machine of type yyy with operating system zzz, fortran compiler aaa and math libraries bbb.
  • The purpose of my calculations is to get quantity ccc.
  • I am running this case (case.struct) using this input (here, case.in1 may be relevant? Certainly give things like XC potential, rkmax, size of k-mesh) and these commands (eg. : run_lapw -p -so from command line, or w2web).
  • The program stops at this point, or produces suspicious output here ... This is the content of the error file / the case.dayfile / STDOUT. This is the bottom of the output file (like the part of case.output1 you show below).
  • I have already tried the following things (bla bla bla) and they did or did not work, did or did not make any difference.

You should also obey the following points:

  • Yes, I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, but I couldn't solve my problem that way.
  • If suggestions from the mailing list actually solved your problem (or you solved it some other way), would you please share that with us?


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