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 and have a reasonable gap: yes. modify case.in2 and reduce NE by one. copy case.in1 to case.in1sc, and the same with case.in2 edit case.in2sc and increase NE by 2 (by one of the original) and put Emin to the previous (scf) EFermi. run_lapw ... In this way you get two densities, one of NE-1 electrons and one with 1 electron. However, EF may change and you may have to adapt Emin during this scf cycle. One would need to change the code and read a NBAND_min, PS: I tried this once but failed, because I wanted to occupy the "LUMO" state, which was of p-y character. My hope was, that this would lead to forces and move the atom somewhere else. However, during occupation of this py state it got shifted up in energy and another orbital became the "LUMO", so my relaxation was not due to this additional py electron, but something else Am 14.06.2023 um 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 -- - S. Javad Hashemifar, PhD Professor, Department of Physics Isfahan University of Technology, Iran Personal web page: https://hashemifar.iut.ac.ir [1] ___ 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: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ 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 Links: -- [1] https://hashemifar.iut.ac.ir/___ 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] 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, Department of Physics Isfahan University of Technology, Iran Personal web page: https://hashemifar.iut.ac.ir [1] Links: -- [1] https://hashemifar.iut.ac.ir/___ 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] how to find Stoner parameter using wien2k
I have no experience on calculation of stoner parameter and interesting to learn it. However, by doing a simple spin polarized calculations with nonzero and parallel initial moments on your system, you may easily find whether your system prefers ferromagnetism or not. The initial magnetic moments 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://hashemifar.iut.ac.ir --- 2011/7/6 Shamik Chakrabarti shamikiitkgp at gmail.com Dear wien2k users, According to the Stoner band theory of magnetism, one can able to predict the magnetic ground state of the material as it is paramagnetic or ferromagnetic using product of the non magnetic density of states around the Fermi level (N(E)) and the Stoner parameter (I). As given in some of the literature, the Stoner parameter can be described as the exchange integral and it could be found using LSDA and LMTO methods. see the fallowing literature... 1. http://prb.aps.org/pdf/PRB/v16/i1/p255_1 2. http://jap.aip.org/resource/1/japiau/v89/i11/p6889_s1 We are doing our calculations in Wein2K package using the GGA approximation and we want to know how the stoner parameter could be found according to the my calculations. As non magnetic calculations gives the total density of states at around the Fermi level, it is very helpful for us to predict the material is magnetic or not using the Stoner parameter. therefore, please suggest us how to find the Stoner parameter using wein2k package. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110706/12771865/attachment.htm
[Wien] PHONON calculations with spin-orbit coupling
I think the first criteria is that dx should not be so small that the resulting dE become comparable or smaller than energy accuracy of your system. Or other way around, the energy accuracy of your calculation should be considerably larger than dE, it means that if you reduce dx, then accuracy (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 dispersion relations for an fcc cell using PHONON but I want to use SOC forces so I intend to compute the forces on the atoms using the SOC total energies. The force on a single atom along a coordinate direction, say x, will be calculated as Fx_i = del_E/(2*dx), where del_E = Etot (x_i + dx) - Etot (x_i - dx) Following the above procedure for an fcc cell with 4 inequivalent atoms, 8 total energy calculations will be carried out for each structure (assuming I want forces along the x-direction only). My concern is how to choose a good value of dx that will yield forces accurate to within 0.1 mRy/Bohr. My guess is dx = 0.01 Bohr but I would like to seek some input from other users before I proceed with the calculations. Also, should the total energy be computed to a higher degree of accuracy, say 8 or 9 decimal places? Thank you. ___ 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:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Homepage: http://hashemifar.iut.ac.ir --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090714/023ce665/attachment-0001.htm
