Re: [Wien] Constrained DFT for excited state calculations

17:09 schrieb Seyed Javad Hashemifar: 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 -- -

[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

. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- == Seyed Javad Hashemifar Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax