[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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