[Wien] Optical Properties

2013-03-08 Thread Choudhary,Kamal
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[Wien] Optical Properties

2013-03-08 Thread alpa dashora
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[Wien] Optical Properties

2013-03-08 Thread Peter Blaha
a) Do ot change the defaults in the inop and injoint files for k-points and band indices. They are by default ok, and it is only used for special analysis. b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method and in this case all vertices have identical energies, so

[Wien] supercell warning

2013-03-08 Thread Mamta Chauhan

[Wien] supercell warning

2013-03-08 Thread Mamta Chauhan
Dear users, I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2 WARNING: MULT not equal. The new multiplicity is different from the

[Wien] supercell warning

2013-03-08 Thread Stefaan Cottenier
I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice for it and replaced two atom of Ti by Zr. and getting warning You probably forgot to do the steps x sgroup cp case.struct_sgroup case.struct after the replacement? Stefaan ATOM KIND:

[Wien] supercell warning

2013-03-08 Thread Peter Blaha
Follow the suggestions during init_lapw. Most likely, already nn tells you this and writes a new struct file which you should accept. On 03/08/2013 08:26 AM, Mamta Chauhan wrote: Dear users, I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I have selected F tye lattice

[Wien] Questions about -orbc calculations

2013-03-08 Thread Peter Blaha
I have done once some test calculations on some iridates. As far as I remember, everything depends on the assumed magnetic order and also on the direction of the magnetization (with SO). Some magnetic structures are easy to converge, others will not (or very hard) converge. With LDA+U and -orbc

[Wien] Small question about XSPEC

2013-03-08 Thread prasenjit roy
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[Wien] Optical Properties

2013-03-08 Thread Choudhary,Kamal
Thanks Dr. Blaha for the suggestions . I ll try with more k-points From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Friday, March 08, 2013 1:41 AM

[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table

2013-03-08 Thread Qingyun Mao
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