[Wien] phonon calculation

2011-09-01 Thread Yundi Quan
.imc.tuwien.ac.at > >> > >> ___ > >> Wien mailing list > >> Wien at zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > 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 > Research is to see what everybody else has seen, and to think what > nobody else has thought > Albert Szent-Gyorgi > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110901/bcf4dc65/attachment.htm>

[Wien] "x optic -p" error

2011-09-01 Thread Tomohiko Tasaka
Hi, if $SCRATCH is defined, opticpara can't find case.symmat* files which are stored in remote hosts. it might be unsuitable for large calculation, but below is a simple solution. [tasaka at atom01 wien2k_11.1_bld20110615]$ diff x_lapw.orig x_lapw 804c804 < 4, '${scratch}$file.mommat2$updn' ,

[Wien] phonon calculation

2011-09-01 Thread Laurence Marks
Yes, much to large. Read the FAQ on minimization, you are doing something wrong. 2011/9/1 Yundi Quan : > Thanks for you reply. My minimization stops with a message saying that the > force is minimized and the force and energy are inconsistent. So I carried > out another calculation by using the s

[Wien] calculate ionic charge

2011-09-01 Thread pu...@iitk.ac.in
Dear Prof. Blaha and wien2k users, How to calculate Badder charge for individual atoms in unit cell using wien2k? For reproducibility I am calculating Bader's charge for "Ba" in BaNi2P2 unit cell. Here I am using the following input file for AIM. BaNi2P2.inaim =

[Wien] phonon calculation

2011-09-01 Thread Yundi Quan
istinfo/wien >> >> > > > -- > Evgeniya Kabliman. > Insitute of Materials Chemistry Vienna University of Technology > Getreidemarkt 9/165-TC, A-1060 Vienna, Austria > Tel: +43 1 58801 15674Fax: +43 1 58801 15698 > evgeniya at theochem.tuwien.ac.at http://www.imc.tuwien.ac.at > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110901/f94e5aba/attachment.htm>