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a) Do ot change the defaults in the inop and injoint files for k-points and
band indices.
They are by default ok, and it is only used for special analysis.
b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method
and in this case
all vertices have identical energies, so
Dear users,
I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I
have selected F tye lattice for it and replaced two atom of Ti by Zr.
and getting warning
ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 2
WARNING: MULT not equal. The new multiplicity is different from the
I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I
have selected F tye lattice for it and replaced two atom of Ti by Zr.
and getting warning
You probably forgot to do the steps
x sgroup
cp case.struct_sgroup case.struct
after the replacement?
Stefaan
ATOM KIND:
Follow the suggestions during init_lapw. Most likely, already nn tells
you this and writes a new struct file which you should accept.
On 03/08/2013 08:26 AM, Mamta Chauhan wrote:
Dear users,
I want to run a 16 atom supercell of TiN for space group Fm-3m 225. I
have selected F tye lattice
I have done once some test calculations on some iridates.
As far as I remember, everything depends on the assumed magnetic order
and also on the direction of the magnetization (with SO). Some magnetic
structures are easy to converge, others will not (or very hard) converge.
With LDA+U and -orbc
/wien/attachments/20130308/14b9e2b3/attachment.htm
Thanks Dr. Blaha for the suggestions . I ll try with more k-points
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha
[pbl...@theochem.tuwien.ac.at]
Sent: Friday, March 08, 2013 1:41 AM
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