[Wien] init_lapw problems with batch option (badly solved?)

[Laurence Marks]

kgen seems to be part of the latest rocks, so unless you are running
Wien2k as root you can just setup you bash/csh path such that
$WIENROOT comes first. Do you really need /opt/rocks/sbin in your
path? I'm not sure that the general user needs this (and it is not
that safe to do).

On Sat, Nov 20, 2010 at 9:43 AM, Markus Kaukonen <markus.kaukonen at iki.fi> wrote:
> Dear Wien2K,
>
> My linux environment
>>CentOS release 5.4 (Final)
>>Rocks release 5.3 (Rolled Tacos)
>
> My Wien2K version 10.
>
> I got some spurious error when running
> init_lapw -b -sp
>
> 1) spin polarisation was not set, had to change in init_lapw
> line75
> OLD<     set sp=y; sb
> NEW>     set sp='y'; sb
>
> to get it work.
>
> 2) got some really exotic errors because in my linux environment kgen
> means something else
>>[paapu at triton gra77]$ which kgen
>>/opt/rocks/sbin/kgen
> Had to put explicit path in init_lapw (not a good solution)
> line384
> OLD<    kgen kgen.def <<EOF
> NEW>   /wrk/paapu/WIEN2k_10_triton/kgen kgen.def <<EOF
>
> Terveisin Markus
>
>
>
>
>
> --
> --www=http://www.iki.fi/markus.kaukonen
> --Markus.Kaukonen at iki.fi
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.