[Wien] negative position in rstruc.

2011-06-24 Thread Peter Blaha
Are you using the latest WIEN2k version and also applied the fix mentioned at http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014608.html I have no problems with your struct file and x symmetry. Am 24.06.2011 08:18, schrieb ?? ???: Dear Prof. Peter Blaha, and Wien2k users, I try

[Wien] negative position in rstruc.

2011-06-24 Thread 水牧 仁一朗
Dear Prof. Peter Blaha, Thank you for your help and advice. I can calculate the electronic states of LaCoO3. Your Sincerely, Masaichiro Mizumaki On 2011/06/24, at 17:55, Peter Blaha wrote: Are you using the latest WIEN2k version and also applied the fix mentioned at

[Wien] e-field in lapw0

2011-06-24 Thread Torsten Weissbach
Hi, I would like to know more about the external e-field parameter that can be included in the potential. The manual seems to indicate that the field is always parallel to the c axis. Did I understand this right? Does this also apply in case I want to use it for a triclinic compound with oblique

[Wien] e-field in lapw0

2011-06-24 Thread Peter Blaha
For sure the field is added along the z-direction. I'm not sure about the consequences with a triclinic structure. In any case, please remember that the field is added as a zig-zag potential. Thus it does not make sense to add it to a normal unit cell, but one should either have a slab

[Wien] pabdelra...@gmail.com

2011-06-24 Thread Patricia Abdel Rahim
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