tree/master/1.2.5
>
>
> On 8/14/2021 8:47 AM, Mohaddeseh Abbasnejad wrote:
>
> Dear experts,
>
> Hello
>
> I have installed WIEN2k version 21.1 successfully.
> However, there is no "gather_energy.pl" file in the installed d
Dear experts,
Hello
I have installed WIEN2k version 21.1 successfully.
However, there is no "gather_energy.pl" file in the installed directory.
Any help would be appreciated.
Regards,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Dear experts,
Hello,
I Hope you are doing well.
I was wondering if you could help me how I am able to run BoltzTraP for
spin polarized materials.
Any help would be appreciated.
Regards,
M. Abbasnejad
--
-
Mohaddeseh Abbasnejad,
Assistant
software such as phono3py and almabte:
> https://phonopy.github.io/phono3py/
> https://almabte.bitbucket.io/
>
> Unfortunately, I have not heard of an interface program for WIEN2k yet
> that can calculate kl. You can read about why the WIEN2k kl calculation
> was not supported by phono3py
.
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail
.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University o
I can not have the PostScript format in the w2web. However,
>> it saves correctly.
>> Is there any way to have it?
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://
il-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17179.html
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html
> [6]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html
> [7] https://github.com/gsabo/WIEN2k-Patches/tree/mast
AM, mohaddeseh abbasnejad m.abbasnejad at gmail.com
wrote:
Dear users,
Whatever I try to convert the *.struct file to either *.xyz or *.cif
format using struct2xyz or struct2cif , it gives me such message:
GTFNAM - Exactly one commandline argument has to be given.
Would you please guide
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasnejad at gmail.com
Website: http://physics.ut.ac.ir
to the latest WIEN2k version.
Second: You do not tell us any detail about the calculations. Is this TiC ?
Could you run anything and only one particular case produces an
error ?
Nobody can help you without details.
Am 21.10.2010 19:56, schrieb mohaddeseh abbasnejad:
Dear users,
I have
,
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasnejad
,
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail: m.abbasnejad
just have openmpi installed on my pc.
Would you please help me what is the problem and how can I fix it?
Thanks in advanced.
Sincerely yours,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran
Dear users,
I want to relax my structure, and i need to know the stress on the cell.
Is there anywhere i could find the stress values?
Thank You
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North
Dear users,
I was wondering if it is possible to calculate the born effective charge
using WIEN2k?
How should I calculate the electronic dielectric tensor elements?
Thanks in advance,
Yours,
Mohaddeseh
--
-
Mohaddeseh Abbasnejad,
Room
--
-
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781
Cellphone: +989177317514
E-Mail
at zeus.theochem.tuwien.ac.at [mailto:
wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *mohaddeseh
abbasnejad
*Sent:* Tuesday, February 09, 2010 6:33 PM
*To:* wien at zeus.theochem.tuwien.ac.at
*Subject:* [Wien] phonon calculation
Dear all,
I want to calculate phonons based on forces calculated
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