date:20120213

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread Fecher, Gerhard

I was calculating many compounds with non-centrosymmetric structure but did not encounter problems. Did you use a very large number of k-points ? the number of points generated by kgen is, indded, higher for non-centrosymmetric structures May be there was some restriction, but I don't remember.

[Wien] bug for Cs LO ?

2012-02-13 Thread Stefaan Cottenier

OK, I got it. Thanks! Stefaan On 12/02/2012 21:57, Peter Blaha wrote: One has to make a decision whether a certain state should be treated by an extra LO or as normal valence and the criterium is its energy in an atom. Cs-p states are just on the border. You are absolutely correct: for

[Wien] bug for Cs LO ?

2012-02-13 Thread Fecher, Gerhard

By the way, Cs 5p exhibits a nice spin-orbit splitting in all experiments Ciao Gerhard Dr. Gerhard H. Fecher Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-bounces at

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread EGUCHI Gaku

Dear Fecher Gerhard, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file into a folder with .intrans file,

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread Fecher, Gerhard

you have to check what it is doing after the message `NON-CENTROSYMMETRIC. ADDING i'. this is a regular message that it has found a noncentro structure (note: Wien gives itself a simmilar message somewhere during initialisation) did you calculate with SO ? in case, try first without and use the

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread Fecher, Gerhard

Did you switch to CALC in intrans or did you stay with NOCALC ? I guess its clear what the latter means. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread EGUCHI Gaku

/pipermail/wien/attachments/20120213/2a12dfa5/attachment.htm

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread EGUCHI Gaku

Dear Dr. Gerhard. Did you switch to CALC in intrans or did you stay with NOCALC ? This was the cause! It worked after changing NOCALC -- CALC. Thank you very very much. Best, Gaku (12/02/13 21:29), Fecher, Gerhard wrote: Did you switch to CALC in intrans or did you stay with NOCALC ? I