No, there is no fix available for that (and I do not plan this. Please
be aware that the magnetic field due to orb corresponds only to a crude
on-site approximation for the orbital part).
You have to rename the corresponding files and run symmetso. Then rename
them back and if necessary fix
Dear all,
I try to run SO calculation with external magnetic field (orb nmod=3). Error
occurs in symmetso when I run initso_lapw. I discovered that this bug is in
inorbch, vorbch and indmch (this functions work only for orb nmod=1, I think).
If I comment calls of this functions symmetso works
OrthoOpt is once again available. Thank you for the report!
--
Eamon McDermott, M.Sc.
Institute of Materials Chemistry, TU Wien
eamon.mcderm...@tuwien.ac.at
Office: +43 (1)58801-165304
Meet with me: http://doodle.com/eamon.mcdermott
On Mon, 21 Mar 2016 at 11:29 Tomas Kana wrote:
Dear professor Blaha and co-workers,
Would you please correct the error in the wien2k web page
in the section Unsupported software goodies?
The package OrthoOpt is not available in the link
http://www.wien2k.at/reg_user/unsupported/OrthoOpt/
Thank you very much.
Dear Karel
Thanks sir for the comment, yes sir sure mostly I am working on the optic
sides, it will be great if share your comments on this. But i will also
want to know about the electronic structure, if possible.
Regards
SIkander
On Mon, Mar 21, 2016 at 2:26 AM, Karel Vyborny
Dear Sikander,
it is not clear in what respect you are trying to compare WIEN2k to
experiments. Let me add to what Stefaan sent you another quantity:
optical absorption. Attached is an example of the calculated imaginary
part of epsilon to be compared with experimental data shown in Fig. 1 of
Dear Stefaan
Thanks a lot sir.
Regards
SIkander
On Mon, Mar 21, 2016 at 1:53 AM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:
>
> I have a query about comparing my calculation using the WIEN2K code with
>> experimental data. We are doing our calculations at absolute temperature
>> and
I have a query about comparing my calculation using the WIEN2K code with
experimental data. We are doing our calculations at absolute temperature
and the experimentalist is doing his measurement at room temperature or
above. Then how I compare my calculations with the experimental,.
The
Dear all
I have a query about comparing my calculation using the WIEN2K code with
experimental data. We are doing our calculations at absolute temperature
and the experimentalist is doing his measurement at room temperature or
above. Then how I compare my calculations with the experimental,.
-- Forwarded message --
From: vishal jain
Date: Mon, Mar 21, 2016 at 11:32 AM
Subject: Regarding L2main - QTL-B Error
To: A Mailing list for WIEN2k users
Dear All
During the elastic calculation i found L2main - QTL-B Error.
Dear All
During the elastic calculation i found L2main - QTL-B Error. I try to solve
the problem by changing E-parameter as mention in WIEN mail list.
Elastic calculation for eos and rhomb work properly i found there error
during tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached .
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