[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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