[Wien] phonon_lapw
Marco Schowalter
Marco.Schowalter at ua.ac.be
Tue Apr 6 15:00:05 CEST 2004
Dear authors,
I recently started to work on phonons with wien2k combined with the
Phonon program of Parlinski. I use k-point parallelisation. My cells are
so large that I have less k-points in the irreducible Brillouin zone as
I have processors. Therefore I started calculations with different
amplitude of the displacement. For each amplidude the init_phonon_lapw
script generates a series of calculations which are called case_1 ...
case_x. If you start now the calculations for both series, one or both
calculation will be not correct or will crash, because the vector files
in the scratch directory have the same name. It would be saver to extent
the name of case_1, case_2 ... with the name of the associated .d45
file. (e.g. case_1 to D5_case_1, when the d45 file was called D5.d45).
Maybe the authors can think of changing this in init_phonon_lapw and
analyse_phonon_lapw.
Best regards
Marco Schowalter
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