[Wien] analyse_phonon: 'pos_case not found'

[hoesch@esrf.fr]

Dear all,

I report a problem with a phonon calcualation with Parliski's PHONON code.

I am calculating the basic lattice dynamics of hexagonal alpha-Quartz (space
group  No. 154, P3221). After relaxing the ionic positions to <0.2  mRy/a.u., I
produced an rhombohedral supercell and displacement cases using Parlinski's
phonon code. For each of the displacement cases the calculation converged
smoothly (fc to <0.1 mRy/a.u.). When trying to extract the forces from the scf
files, I encountered an error in analyse_phonon_lapw. The script successfully
found the scf files and generated the files 'case.finM' and 'case.out' and
called the binary code wien2k2phonon_sym. This crashes with error message
'pos_case not found' after giving output for case_1. Tructuated files .dat,
.dsy, .hff , and .hff_sym are produced. The transcript is given below.

I assume that the position tolerances are exceeded in case_2. Has anybody
experienced the same problem? Any solutions? I can try to re-compile
wien2k2phonon_sym with more generous position tolerances, but no idea if this
gives a correct result.

Additional files, like case.out, case.finM and the .scf files can be provided on
request.

Best regards  Moritz


P.S. The obvious bug introduced in Phonon 4.28 of spaces before the comment
characters in Quartz.d45 has of course been corrected.

--begin transcript--
 Program generates  Phonon-Hellman-Feynman file from WIEN calculations
 
 Filename of phonon file:
 Quartz.d45                                                                    
Sum of forces (should be zero) for case   1:    0.2139    0.5359    0.1475
pos_case not found
The HF-force file Quartz.dat for phonon has been produced.
The symmetrized HF-force file Quartz.dsy for phonon has been produced.
--end transcript--

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