Re: [Wien] symmetso failed

2016-03-21 Thread Peter Blaha
No, there is no fix available for that (and I do not plan this. Please be aware that the magnetic field due to orb corresponds only to a crude on-site approximation for the orbital part). You have to rename the corresponding files and run symmetso. Then rename them back and if necessary fix

[Wien] symmetso failed

2016-03-21 Thread Gregory Sergeev
Dear all, I try to run SO calculation with external magnetic field (orb nmod=3). Error occurs in symmetso when I run initso_lapw. I discovered that this bug is in inorbch, vorbch and indmch (this functions work only for orb nmod=1, I think). If I comment calls of this functions symmetso works

Re: [Wien] Error in wien2k web page

2016-03-21 Thread Eamon McDermott
OrthoOpt is once again available. Thank you for the report! -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at Office: +43 (1)58801-165304 Meet with me: http://doodle.com/eamon.mcdermott On Mon, 21 Mar 2016 at 11:29 Tomas Kana wrote:

[Wien] Error in wien2k web page

2016-03-21 Thread Tomas Kana
Dear professor Blaha and co-workers, Would you please correct the error in the wien2k web page in the section Unsupported software goodies? The package OrthoOpt is not available in the link http://www.wien2k.at/reg_user/unsupported/OrthoOpt/ Thank you very much.

Re: [Wien] Comparison between wien2k calculated and experimental

2016-03-21 Thread sikander Azam
Dear Karel Thanks sir for the comment, yes sir sure mostly I am working on the optic sides, it will be great if share your comments on this. But i will also want to know about the electronic structure, if possible. Regards SIkander On Mon, Mar 21, 2016 at 2:26 AM, Karel Vyborny

Re: [Wien] Comparison between wien2k calculated and experimental

2016-03-21 Thread Karel Vyborny
Dear Sikander, it is not clear in what respect you are trying to compare WIEN2k to experiments. Let me add to what Stefaan sent you another quantity: optical absorption. Attached is an example of the calculated imaginary part of epsilon to be compared with experimental data shown in Fig. 1 of

Re: [Wien] Comparison between wien2k calculated and experimental

2016-03-21 Thread sikander Azam
Dear Stefaan Thanks a lot sir. Regards SIkander On Mon, Mar 21, 2016 at 1:53 AM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > > I have a query about comparing my calculation using the WIEN2K code with >> experimental data. We are doing our calculations at absolute temperature >> and

Re: [Wien] Comparison between wien2k calculated and experimental

2016-03-21 Thread Stefaan Cottenier
I have a query about comparing my calculation using the WIEN2K code with experimental data. We are doing our calculations at absolute temperature and the experimentalist is doing his measurement at room temperature or above. Then how I compare my calculations with the experimental,. The

[Wien] Comparison between wien2k calculated and experimental

2016-03-21 Thread sikander Azam
Dear all I have a query about comparing my calculation using the WIEN2K code with experimental data. We are doing our calculations at absolute temperature and the experimentalist is doing his measurement at room temperature or above. Then how I compare my calculations with the experimental,.

[Wien] Fwd: Regarding L2main - QTL-B Error

2016-03-21 Thread vishal jain
-- Forwarded message -- From: vishal jain Date: Mon, Mar 21, 2016 at 11:32 AM Subject: Regarding L2main - QTL-B Error To: A Mailing list for WIEN2k users Dear All During the elastic calculation i found L2main - QTL-B Error.

[Wien] Regarding L2main - QTL-B Error

2016-03-21 Thread vishal jain
Dear All During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as mention in WIEN mail list. Elastic calculation for eos and rhomb work properly i found there error during tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached .