Re: [Wien] Constrained DFT for excited state calculations

sounds interesting, thank you! --- - S. Javad Hashemifar, PhD Professor, Department of Physics Isfahan University of Technology, Iran Personal web page: https://hashemifar.iut.ac.ir [1] On 2023-06-14 19:56, Peter Blaha wrote: It depends, but when you are lucky

[Wien] Constrained DFT for excited state calculations

Dear Wien2k developers and users Is Wien2k able to perform constrained DFT calculations for excited states study? More specifically, I want to empty the Nth state and occupy the (N+1)th level. Bests S. Javad Hashemifar -- - S. Javad Hashemifar, PhD Professor

[Wien] how to find Stoner parameter using wien2k

are controlled in case.inst file. SJ Hashemifar == Seyed Javad Hashemifar Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Homepage: http

[Wien] PHONON calculations with spin-orbit coupling

(kpoints, rkmax, convergency) should be increased consistently. Javad Hashemifar 2009/7/14 Atta-fynn, Raymond attafynn at uta.edu Dear WIEN2k users and authors, As it stands, the Hellmann-Feynman forces cannot be computed when spin-orbit coupling (SOC) is present. I want to compute the phonon

[Wien] The meaning of colour in band structure plot

(at each k point). But if you run x irrep, then the colors have more meaning and each color corresponds to some symmetry properties. in the case those part of bands that have the same color have the same symmetry properties. Javad Hashemifar On Fri, Jul 25, 2008 at 4:42 PM, Yurko Natanzon

[Wien] quick start

you are recommended to verify it (for example by xcrysden) and then start initialization. The second (sgroup) and third (symetry) stages of initialization procedure are responsible for symmetry analysis. SJ Hashemifar -- == Seyed Javad Hashemifar, Ph.D

[Wien] quick start

I appreciate Dr. Javad hashemifar for his help. I missunderstood the usersguide. I think the file presented in Fig.34 is generated after the action of save file and clean up. There is a sentence that When you are done, exit the StructGen with save file and clean up. This will generate

[Wien] -in1new N

://in.promos.yahoo.com/groups/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- == Seyed Javad Hashemifar, Ph.D. Tel: +98-311-3912375 Fax: +98-311