[Wien] analyse_phonon: 'pos_case not found'

[Peter Blaha]

Did you run all "cases" with P1 symmetry, or eventually let sgroup determine a smaller
cell ? The latter is not supported!

Eventually send me a tar file containing case_*/case*scf case_*/case*struct files to
my private email.

hoesch at esrf.fr schrieb:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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