I don't think that non-collinear magnetism is very important for your
structure optimization.
Most likely there is either a problem with your computer (NFS,...) or
the calculation has diverged (happens very rarely with the new mixer.
You need to check yourself for more hints of the problem. Just:
> error in vorb....uporb.def failed
is not informative and nobody can really help.
any non-empty error files ?
any message in the scfX or outputX file, where X is the program name
where the failure occures (scforbup)
repeat at the command line the step which failed.
Probably: x orb -up
What is the message ?
On 04/10/2014 06:43 AM, shamik chakrabarti wrote:
Dear wien2k users,
We are doing a simulation study of a spinel ferrite having 56
atoms/cell. This ferrite exhibit non-colinear magnetism. However, as a
first approximation we have simulated it in usual version of wien2k with
colinear magnetism.
Our study showed, that even without structural optimization calculated
Li extraction voltage (obtained from change in total energy due to Li
extraction) matches very well with experimental value.
We have done the above calculation with GGA+U approach and it has run
without any trouble.
However, for further accuracy we have first optimize its lattice
parameters and then atomic coordinates. Optimization of atomic
coordinates showed significant changes in the structure. That optimized
structure was further used for voltage and DOS calculation with same
GGA+U approach.
This time, after few iterations it showed,
error in vorb....uporb.def failed (we are using same U value here also
as was done earlier)
Do you think that this error might be correlleted with wrong structural
model or is associated with some other technical problem?
Of course we are simulating a non collinear magnetic syetem in a
collinear code, but it has run smoothly before structural optimization
and has given very accurate Li extraction voltage.
So, it may happen that structural optimization without considering
non-colinear magnetism may have eventually has led to a "very wrong"
structure...which is even further away than the actual one. Is it?
Looking forward to your valuable suggestions.
with regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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P.Blaha
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