Dear Peter or Pavel, If running init_phonon for n cases using for init option "2", run init_lapw (batch mode) for every second case for positive and negative displacement, then the last structure (n) is wrong and has the same displacement as the last but one (n-1). When running init_lapw for all cases the structures for n-1 and n are different, as they are supposed to be.
It's strange that it always happens only for the last case, however, I did not
analyse the script in detail.
Wien2k Version 21.1, I do not remember whether it was always like that, as I
didn't calculate phonons for some years.
Example for 6 cases, the structures case_5.struc and case_6.struc are the same,
_1 and _2, _3 and _4, are ok, that is these 2 pairs have opposite displacements
Example for 8 cases, the structures case_7.struc and case_8.struc are the same,
_1 and _2, _3 and _4, _5 and _6 are ok, that is these 3 pairs have opposite
displacements
For test I attached a case.d45 file for the latter case.
Another small thing:
the command in lines 157 and 176
cp .lcore
forces an error message because .lcore does not exist anymore, maybe it is a
left over from an old version.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
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PtPdLuIn.d45
Description: PtPdLuIn.d45
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