[Wien] before executing init_phonon_lapw

lfhuang@theory.issp.ac.cn lfhuang at theory.issp.ac.cn
Thu Nov 15 03:16:50 CET 2007


Dear friends:
    When you are calculating phonons in wien2k_07 version, you may encounter
a problem when you execute "init_phonon_lapw":
    Filename of phonon file;
    Fatal Error occured;
    Error reading file:XXX
    program terminated.
Then, you need to edit the *.d45 file a little:
    Delete one space at the head of Line5, leting both heads of Line2 and
Line5
    are in the same column.
    e.g.  # For wien2k
        # System= Al_ab           (line 2)
          # Crystallographic data from Phonon
          #
        # Atoms                    (line5)
        ......
Then, it will works!




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