Thanks, Prof. Blaha. Fhokrul
________________________________________ From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Thursday, January 28, 2016 1:16 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization with spin-orbit I can verify the problem. However, I could not find a fix quickly. Since I'm very busy in the next 2 weeks, it may take some time to debug this completely. As mentioned before, when SO does not change symmetry (you can see this in outsymso file if all operations are either type A or B), you can neglect symmetso. Am 28.01.2016 um 17:14 schrieb Islam, Md F: > Hi Prof. Blaha, > > Thanks for your reply. I have sent the structure to your email as you > have mentioned. > > Regards, > Fhokrul > > ________________________________________ > From: wien-boun...@zeus.theochem.tuwien.ac.at > [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha > [pbl...@theochem.tuwien.ac.at] > Sent: Tuesday, January 26, 2016 5:11 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Initialization with spin-orbit > > Not exactly sure what can cause the problem. > > Please search the mailing list, there was some time ago a patch for > symmetso. > > From your description of the problem (optimized/non-optimized > structure) it could be a symmetry problem, i.e. during optimization > (hexagonal case ???) the symmetry of the positions in the struct file > was slightly broken (rounding errors, something like 0.3333333334 or > similar ...) > > Otherwise you have to send me your struct file. > > >> 1. Is it ok to initialize the job using initso with unrelaxed structure but >> after initialization, replace it by relaxed >> structure file and run the job? > > No, at least not in general as symmetso may/may not reduce symmetry > depending on the direction of magnetism. > > >> 2. For spin polarized calculations, spin-orbit may reduce the symmetry >> depending on the choice of magnetization >> direction. According to user guide, initso picks up correct symmetry >> for such cases. But if the system does not >> have any symmetry to begin with, then is it ok to initialize the >> structure treating as non-magnetic case? > > Yes, if you are already in P1 you are save and a further reduction of > symmetry is obviously not possible. Symmetso will not do anything. > > However, x kgen -so (or for P1: x kgen -fbz) is still necessary, as > for a non-so case, kgen will by default add inversion symmetry to P1, > which it should not do for a spin-polarized case. > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
