[Wien] Space group confusion

2012-01-10 Thread pu...@iitk.ac.in
Dear wien2k user I using WIEN2k101. I'm interested in structural properties of a compound which has the hexagonal structure with space group 166 (R-3m). I make the case.struct using w2web web server. When I choose the space group as 166(R-3m), it automatically takes the hombohedral axes not the he

[Wien] Space group clarification

2012-01-10 Thread pu...@iitk.ac.in
Dear wien2k user I am using WIEN2k101. I'm interested in structural properties of a compound which has the hexagonal structure with space group 166 (R-3m). I make the case.struct using w2web web server. When I choose the space group as 166(R-3m), it automatically takes the rhombohedral axes. But i

[Wien] miller indexes and coefficients for plane wave in SRC_lapwso.

2012-01-10 Thread inukai manabu
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[Wien] Electron doping in WIEN2k

2012-01-10 Thread Peter Blaha
Increase the value of NE in case.in2(c) and put the corresponding background charge of eg. +1 in case.inm. Am 09.01.2012 21:31, schrieb Dima Vingurt: > Dear users of WIEN2k, > Can somebody explane how to perform calculations with electron doping i.e. > how to add electrons beyond the Z number

[Wien] Electron doping in WIEN2k

2012-01-10 Thread Stefaan Cottenier
> Can somebody explane how to perform calculations with electron doping > i.e. how to add electrons beyond the Z numbers for atoms in the supercell? A detailed description is in the FAQ: http://www.wien2k.at/reg_user/faq/charged_cells.html Stefaan

[Wien] Electron doping in WIEN2k

2012-01-10 Thread hamid salehi
Dear sir SrFe2O4 Cubic ROTDEF - no symmetry operatio found ROTDEF - for jatom index 12 ROTDEF - atomposition of jatom 0.4972000 0.2018000 0.3477000 ROTDEF - atomposition of index 0.5070000.2225000 0.8912000 What this mean

[Wien] I still have problem with wienk in parallel mode

2012-01-10 Thread Nilton
ww.uefs.br/portal> >> >> >> ___ >> 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 > > -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120110/13f194c4/attachment.htm>

[Wien] (no subject)

2012-01-10 Thread Hajar Nejati
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