[Wien] XAS in,out of plane component

2010-03-12 Thread rossitza.pentch...@lrz.uni-muenchen.de
Lieber Peter, vieleicht kannst Du Dich daran erinnern, dass wir bei meinem Besuh in Wien kurz ?ber in/out of plane Komponenten zun x ray adsorption Spektren gesprochen haben. K?nntest Du mir bitte nochmal sagen, wie ich dies machen kann. Ein normales Spektrum habe ich bereits bekommen. Was ist

[Wien] Mg-inst-file

2010-03-12 Thread zhchwsd
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100312/2e677ce9/attachment.htm

[Wien] XAS in,out of plane component

2010-03-12 Thread Peter Blaha
Liebe Rossitza, x xspec runs a series of commands automatically (see UG) and by default it creates the p (or d) partial DOS an uses this for the spectrum. However, you can modify the automatically created case.int file and choose a different column in the qtl file, which

[Wien] Problem in tetra

2010-03-12 Thread Kamal Chinnathambi
Laser Section Raja Ramanna Centre for Advanced Technology Indore -452013 (INDIA) -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100312/bc9f0b2c/attachment.htm

[Wien] [Wien2k Users] lapw.error Cholesky INFO

2010-03-12 Thread Ghosh SUDDHASATTWA
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[Wien] [Wien2k Users] lapw.error Cholesky INFO

2010-03-12 Thread Peter Blaha
Either your struct file is wrong (two atoms at identical position) or case.in1 is wrong (energy parameters of APW and LO identical), or RKMAX is unreasonably large, Ghosh SUDDHASATTWA schrieb: Dear Wien2k users, I was working with an intermetallic compound with space group Pm-3m The

[Wien] [Wien2k Users] lapw.error Cholesky INFO

2010-03-12 Thread Ghosh SUDDHASATTWA
Thank you Dr.Blaha, My energy parameters were wrong -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Friday, March 12, 2010 6:11 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien]

[Wien] [Wien2k Users] Number of atoms in Unit Cell:case.outputsgroup or case.outputd

2010-03-12 Thread Rocquefelte
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[Wien] [Wien2k Users] Number of atoms in Unit Cell:case.outputsgroup or case.outputd

2010-03-12 Thread Ghosh SUDDHASATTWA
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[Wien] [Wien2k Users] Number of atoms in Unit Cell:case.outputsgroup or case.outputd

2010-03-12 Thread Rocquefelte
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[Wien] w2web proplem

2010-03-12 Thread Ibrahim, El-Said
Hi I was installing wien2k and when I try to begin I find sal at sal-laptop:~$ w2web perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_NUMERIC = en_US, LANG = en_US.utf8

[Wien] w2web proplem

2010-03-12 Thread Pawel Lesniak
W dniu 12.03.2010 21:50, Ibrahim, El-Said pisze: Hi I was installing wien2k and when I try to begin I find sal at sal-laptop:~$ w2web perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset),

[Wien] scf problem

2010-03-12 Thread Ibrahim, El-Said
Hi ... during initialize calculation and also when I was runing scf I have Invalid null command. Invalid null command. LAPW0 END Invalid null command. /usr/bin/rasmol/hup: Not a directory. please tell me if it possible how to correct this error thanks Said