[Wien] analyse_phonon: 'pos_case not found'

[Chandrika]

Hi,
I had a somewhat similar problem. If you ran the cases individually in 
different cpus with run_lapw and not with the run_phonon script then you 
will have to rename the struct, scf and clmsum files. Else only some files 
will be read and the output will be truncated.
Hope this helps.
Chandrika

----- Original Message ----- 
From: <hoesch at esrf.fr>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, November 25, 2007 8:50 PM
Subject: [Wien] analyse_phonon: 'pos_case not found'


> 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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