[Wien] LAPW2C stop

Laurence Marks L-marks at northwestern.edu
Sat Mar 10 14:54:55 CET 2012

You still have an incorrectly setup problem:
a) Your struct file is missing all the symmetry elements, and does not
have the correct spacegroup.
b) Your problem has inversion symmetry, but you are running it without

What I suggest is that you do is remove everything (yes, everything)
that you currently have in that directory, i.e. "rm
/home/zahia/WIEN2k/SrTiO3Ni/* " then copy the attached (which has the
correct symmetry) into that file and go through the initialization.
Think carefully at every step and consult the user guide to understand
what is going on.

N.B., I would use RKMAX=6 for this.

2012/3/10 Zahia Aboub <aboubz at yahoo.com>:
> ----- الرسالة التي أعيد توجيهها -----
> من: Zahia Aboub <aboubz at yahoo.com>
> إلى: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
> نسخة كربونية:
> تاريخ الإرسال: السبت 10 مارس، 2012‏ 10:04 ص
> الموضوع:
> I use this structure and a in initialization I use  Rmt*Kmax=5 and k piont=10 but not converge
> this is case dafile
> help mi
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> Wien at zeus.theochem.tuwien.ac.at
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Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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