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
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
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
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
/attachments/20110624/f576aa73/attachment.htm
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