[Wien] Band Structure Plot

was more problem I can explain for you step by step. Good luck Samaneh Javan On 7/29/09, Debojyoti Mukherjee wrote: > Dear Users, > > I have done the scf calculation for omega phase of zirconium and > now I tried to plot its band structure. For high symmetric positions t

[Wien] error in lapw1 at cycle4

I can calculate band gap and band width exactly and how. 2. Is there any difference between bandstructure of one case with the same case.klist_band but different case.klist ? Thanks in advance Samaneh Javan > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien><http://in

[Wien] Fwd: bandplot

-- Forwarded message -- From: samaneh javan Date: Thu, Jun 19, 2008 at 9:42 AM Subject: bandplot To: wien at zeus.theochem.tuwien.ac.at Dear Users, I read userguide and plot my band structure according to that. The process is after a successful scf making case.klist_band

[Wien] bandplot

I can calculate band gap and band width exactly and how. 2. Is there any difference between bandstructure of one case with the same case.klist_band but different case.klist ? Thanks in advance Samaneh Javan -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] error in lapw1 at cycle4

Dear Users, I encountered with the following error before in lapw1 at cycle 3, I used the following procedure as prof. Blaha answered there was everything ok, but know in another run I have the same error at cycle 11 ,linearization is at the first cycle, then what should I do now? Prof. answered

[Wien] Fwd: error in lapw1 at cycle4

method of diagonalization or anything else? Thanks in advance Samaneh javan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080507/731aa630/attachment.html

[Wien] error in lapw1 at cycle4

method of diagonalization or anything else? Thanks in advance Samaneh javan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080507/9b5bf245/attachment.html

[Wien] lapw1 error

TRF (Scalapack/LAPACK) failed. Would you please help me solving this problem? If I should give more information tell me please. Thanks in advance Samaneh Javan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attach

[Wien] van der wals

Dear Wien2k users, I know the "optimize" procedure very well but my problem is on the materials which have week van der walls forces between their components. As you know I can not consider the bigger volume even 1.5 times larger? Then, how can I calculate bulk moduli for these kind of materials?

[Wien] van der walls

Dear Wien2k users, I know the "optimize" procedure very well but my problem is for the materials which have van der walls forces between their components. As you know I can not consider the biger volume even 1.5 times larger? How can I calculate the bulk moduli? Thanks for your attention Samane

[Wien] Cohesive energy in Wien2k

Dear Steffaan, The link has explained calculating cohesive energy for non-closed shell, what about closed-shell? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part --