[Wien] extrnal magnetic field effect

2013-07-10 Thread majid yazdani
in the absence and presence of the magnetic filed. What is the problem? Thanking you M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran

Re: [Wien] extrnal magnetic field effect

2013-07-10 Thread majid yazdani
phases that according to the experimental results their Fermi surfaces and DOS’s must be changed in the presence of the magnetic field I don’t see any change. Thanking you M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty

[Wien] lapwdm program with B3Pw91 functional

2013-12-07 Thread Majid Yazdani
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-07 Thread Majid Yazdani
what's your suggestion? thanks very much. M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Sat, Dec 7, 2013 at 1:35 PM, t

Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-07 Thread Majid Yazdani
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani yk.ma...@gmail.com wrote: I'm sorry It's a mistake in writing. I also check my

Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-09 Thread Majid Yazdani
Dear Peter You should probably repeat this. what's your purpose? I must repeat which calculations? scf or lapwdm? I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment why do you have this believe? base on my results?

Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-09 Thread Majid Yazdani
approximation. It will give you a non-zero orbital moment. Maybe you have made an error in some input file. On 12/09/2013 01:26 PM, Majid Yazdani wrote: Dear Peter You should probably repeat this. what's your purpose? I must repeat which calculations? scf or lapwdm? I can hardly believe

Re: [Wien] Some questions about the vec2ascii program

2014-10-25 Thread Majid Yazdani
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] case.clmsum_so and case.clmsum files

2016-01-31 Thread Majid Yazdani
Dear Wien2k authors and users I‘m interested to study the topology of electron charge density of these cases using the critic2 code. To calculate the electronic structures, I used the wien2k13.1 using the B3PW91 with alpha=0.2 and PBE-GGA exchange-correlation functionals. The spin polarization

[Wien] range of Coulomb and XC potentials

2016-02-17 Thread Majid Yazdani
Dear Wien2k authors and users I’m interested to calculate total, Coulomb, and XC potential using wien2k code. I performed the scf calculations using B3PW91 with alpha=0.2 using following command: runsp_lapw -p -so -eece -in1ef -i 900 -cc 0.1 Then I used lapw5 to calculate the potentials

Re: [Wien] range of Coulomb and XC potentials

2016-02-18 Thread Majid Yazdani
dure (and which cannot be plotted directly in WIEN2k). > > On 02/17/2016 06:55 PM, Majid Yazdani wrote: > >> Dear Wien2k authors and users >> >> I’m interested to calculate total, Coulomb, and XC potential using >> wien2k code. I performed the scf calculations using B3PW9

Re: [Wien] range of Coulomb and XC potentials

2016-02-18 Thread Majid Yazdani
he > HF and semilocal components. In addition, this hybrid term in the > potential is applied only to electrons of a given angular momentum > (d or f), whil it zero for the other electrons. > > F. Tran > > > On Thu, 18 Feb 2016, Majid Yazdani wrote: > > Dear Prof. Blah

Re: [Wien] Band structure calculations using WIENncm code

2018-01-30 Thread Majid Yazdani
Dear Marcelo Thank you so much for your reply. I downloaded and watched the video you sent via link. This video explains the band structure calculations using WIEN2k code, not WIENncm. Are the band structure calculations in WIENncm the same as WIEN2k?

[Wien] Band structure calculations using WIENncm code

2018-01-29 Thread Majid Yazdani
and searched the mailing list, but I cannot find anything about the band structure calculations. Could you explain me the band structure plotting with WIENncm code, step by step, please? Best regards ​M. Yazdani-Kachoei​ ​ -- Majid Yazdani Kachoei, PhD scholar of Physics Department of Physics

[Wien] Some questions about mstar code

2020-12-02 Thread Majid Yazdani
Dear Wien2k users and authors My research area is DFT and I work with Wien2k code. Now, I need to calculate the effective masses of my cases under study. For this, I download and install the mstar code based on https://github.com/rubel75/mstar. I use the combination of this code and Wien2k19.2.

[Wien] KP in mstar output files

2020-12-02 Thread Majid Yazdani
the electron and hole effective masses? Thanks, Majid Yazdani-Kachoei -- Majid Yazdani-Kachoei, Graduate Ph.D. student of Physics Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. ___ Wien maili