Re: [Wien] symmetso failed

[Peter Blaha]

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 them manually (only if atomic positions 
have split due to lower symmetry you need to duplicate them in these 
files).



Am 21.03.2016 um 15:56 schrieb Gregory Sergeev:

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
without bugs, but **.inorb_so, *.vorb**_so and *.indm_so files are
empty. Is there fixof this error?

I really appreciate any help you can provide.

- Gregory



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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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[Wien] symmetso failed

[Gregory Sergeev]

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 without bugs, but 
*.inorb_so, *.vorb*_so and *.indm_so files are empty. Is there fix of this 
error?

I really appreciate any help you can provide.
 
 - Gregory

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Re: [Wien] Error in wien2k web page

[Eamon McDermott]

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.
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[Wien] Error in wien2k web page

[Tomas Kana]

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. 
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Re: [Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

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  wrote:

> 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 PRB 11,
> 1315. The agreement is, to my taste, satisfactory but there are some clear
> differences too. If you are interested in this, I'd be happy to comment.
>
> Sincerely,
>
> Karel
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Mon, 21 Mar 2016, sikander Azam wrote:
>
> Dear allI 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,.
>> Regards
>> SIkander
>>
>>
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>
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Re: [Wien] Comparison between wien2k calculated and experimental

[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 
PRB 11, 1315. The agreement is, to my taste, satisfactory but there are 
some clear differences too. If you are interested in this, I'd be happy to 
comment.


Sincerely,

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Mon, 21 Mar 2016, sikander Azam wrote:


Dear allI 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,.
Regards
SIkander  



01-IMeps.pdf
Description: Adobe PDF document
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Re: [Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

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 the experimentalist is doing his measurement at room temperature or
>> above. Then how I compare my calculations with the experimental,.
>>
>
> The difference is often ignored, in particular if the accuracy limitations
> of the XC-functional are comparable to the difference between calculation
> and experiment.
>
> An example of a more systematic investigation of the difference between
> DFT (PBE) and experiment for some properties can be found here (
> http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in
> particular sec. 2.2 and sec. 3).
>
> Stefaan
>
>
> --
> Stefaan Cottenier
> Center for Molecular Modeling (CMM) &
> Department of Materials Science and Engineering (DMSE)
> Ghent University
> Technologiepark 903
> BE-9052 Zwijnaarde
> Belgium
>
> http://molmod.ugent.be
> http://www.ugent.be/ea/dmse/en
> email: stefaan.cotten...@ugent.be
>
> my conference talks on Youtube: http://goo.gl/P2b1Hs
> for China: http://i.youku.com/cottenierlectures
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Re: [Wien] Comparison between wien2k calculated and experimental

[Stefaan Cottenier]

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 difference is often ignored, in particular if the accuracy 
limitations of the XC-functional are comparable to the difference 
between calculation and experiment.


An example of a more systematic investigation of the difference between 
DFT (PBE) and experiment for some properties can be found here 
(http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in 
particular sec. 2.2 and sec. 3).


Stefaan


--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (DMSE)
Ghent University
Technologiepark 903
BE-9052 Zwijnaarde
Belgium

http://molmod.ugent.be
http://www.ugent.be/ea/dmse/en
email: stefaan.cotten...@ugent.be

my conference talks on Youtube: http://goo.gl/P2b1Hs
for China: http://i.youku.com/cottenierlectures
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[Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

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,.
Regards
SIkander
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[Wien] Fwd: Regarding L2main - QTL-B Error

[vishal jain]

-- 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. 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 .


Thanks and Regards'

Vishal Jain
Research Scholar
MLSU University Udaipur(Raj.)


tetra.in2
Description: Binary data


tetra.scf
Description: Binary data


tetra.in1
Description: Binary data
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[Wien] Regarding L2main - QTL-B Error

[vishal jain]

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 .


Thanks and Regards'

Vishal Jain
Research Scholar
MLSU University Udaipur(Raj.)


tetra.in2
Description: Binary data


tetra.scf
Description: Binary data


tetra.in1
Description: Binary data
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