[Wien] Collection of forces - solution to problem.

[EB Lombardi]

Hello

Looking in min_lapw, the equivalent line is

grep :FGL $file.scf | tail -$natom | cut -c29-91 >> $file.finM

so it seems analyse_phonon_lapw should therefore be

grep :FGL case_${i}$fn.scf | tail -$nat | cut -c29-91 >> ../case.finM

Regards

Enrico Lombardi

--
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
0003 UNISA
South Africa
Tel: +27 (0)12 429-8027
Fax: +27 (0)12 429-3643
e-mail: lombaeb at science.unisa.ac.za


Christopher Homes wrote:

> Hello All - In a previous post, I commented on some problems in
> running the "analyse_phonon_lapw" command in that there were format
> problems in the case.dat and case.dsy files.  This problem could be
> traced to the construction of the case.finM file.  I edited the
> analyse_phonon_lapw script and changed the line
>
> grep :FGL case_${i}$fn.scf | tail -$nat | cut -c35-91 >> ../case.finM
>
> to
>
> grep :FGL case_${i}$fn.scf | tail -$nat | cut -c30-91 >> ../case.finM
>
> Problem solved - now all the files are correct.
>
>  Regards,
>           Chris Homes.
>
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