[Wien] lapw7

2013-01-14 Thread Gavin Abo
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[Wien] CORE electrons leak out of MT-sphere !!!!

2013-01-14 Thread Jinjan Ren
Dear all: when I do the calculation for AuLa2OP2. I always has the problem: :WARNING: 0.031 Au CORE electrons leak out of MT-sphere :WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size) :WARNING: 0.414 La CORE electrons leak out of MT-sp

[Wien] need help

2013-01-14 Thread idris.09 idris
structure it displays wrong structure. however it define the same structure for space group 216. but i need the structure file with space group 225. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130

[Wien] lapw7

2013-01-14 Thread Yundi Quan
141 141 25 25 25 NO REANGLARGE 1 0 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130114/e296d636/attachment.htm>

[Wien] need help

2013-01-14 Thread Gavin Abo
Someone, please correct me if I'm wrong. For example, let full heusler Co2MnAl with 225 spacegroup be: a = b = c = 5.694 angstrom alpha = beta = gamma = 90 deg Co (0,0,0) and (0.5,0.5,0.5) Mn (0.25,0.25,0.25) Al (0.75,0.75,0.75) In StructGen, spacegroup 225 is selected. Then, the following is u

[Wien] warning: !!! Struct file is not consistent with space group found

2013-01-14 Thread Uday
Thanks a lot for such a systematic discussion. It helped me. > I believe the following will help you. > > You ignored several warnings, so probably your calculation is incorrect. > > In case you did not mention but have the warnings from nn: > > WARNING: Mult not equal. PLEASE CHECK outputnn-fil

[Wien] CORE electrons leak out of MT-sphere !!!!

2013-01-14 Thread Laurence Marks
estern 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 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130114/e0cd318f/attachment.htm>

[Wien] Electron density at ruthenium nucleus

2013-01-14 Thread Peter Blaha
Supercell will NEVER reduce the unit cell parameters. Probably you did it already in your first Au calculations ! Did you optimize the volume ?? After optimize.job the struct file contains the lattice parameters from your "last" calculation! PS: I don_t know what you want to simulate, but a 8-at