[Wien] phonon calculation

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

[Wien] init_phonon_lapw

-- - 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

[Wien] Born effective charge

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

[Wien] How to find the stress values?

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

[Wien] problem in k-parallel execution

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

[Wien] error in run_lapw

, - 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

[Wien] error in run_lapw

, - 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

[Wien] error in run_lapw

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

[Wien] required help in constructing supercell

-- - 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

[Wien] converting *.struct format to another format

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

Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

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

Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

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://

Re: [Wien] Regarding calculation of optical properties

.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

[Wien] Regarding adding BoltzTraP to WIEN2k in graphical interface w2web

. 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

Re: [Wien] Regarding adding BoltzTraP to WIEN2k in graphical interface w2web

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

[Wien] Regarding "gather_energy.pl"

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,

Re: [Wien] Regarding "gather_energy.pl"

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

[Wien] Regarding BoltzTraP2 for spin polarized materials

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