[Wien] Treating d and f states of Eu using SIC
Dear All, I am running wien version 11.1 on a Core 2 duo Laptop with Fedora 8 operating system, ifort compiler and mkl math libraries. The purpose of my calculations is to get band structures of Eu chalcogenides. I want to treat both d and f electrons of Eu atom with the additional U potential using the SIC approach. How shall i modify the case.inorb file if Eu is atom number 1 in the following? EuTe.inorb 1 1 0nmod, natorb, ipr PRATT,1.0 mixmod, amix 1 1 2iatom nlorb, lorb # treating d electrons with Ueff = 0.5000, How to treat f electrons as well? 1 nsic (LDA+U(SIC) used) 0.500 0.0 U J -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110719/e692bc41/attachment.htm
[Wien] Treating d and f states of Eu using SIC
Dear Alay, DFT+U is more than just a SIC correction method. It corrects some self-interaction, but also incorporates Hartree-Fock effects via a Coulomb matrix. See PHYSICAL REVIEW B 79, 035103 (2009). To tread both d and f electrons try: EuTe.inorb 1 1 0nmod, natorb, ipr PRATT,1.0 mixmod, amix 1 2 2 3 iatom nlorb, lorb # treating d electrons with Ueff = 0.5000, How to treat f electrons as well? 1 nsic (LDA+U(SIC) used) 0.500 0.0 U J 0.500 0.0 U J Cheers, David. 2011/7/19 Muhammad Alay-e-Abbas alayabbas at googlemail.com Dear All, I am running wien version 11.1 on a Core 2 duo Laptop with Fedora 8 operating system, ifort compiler and mkl math libraries. The purpose of my calculations is to get band structures of Eu chalcogenides. I want to treat both d and f electrons of Eu atom with the additional U potential using the SIC approach. How shall i modify the case.inorb file if Eu is atom number 1 in the following? EuTe.inorb 1 1 0nmod, natorb, ipr PRATT,1.0 mixmod, amix 1 1 2iatom nlorb, lorb # treating d electrons with Ueff = 0.5000, How to treat f electrons as well? 1 nsic (LDA+U(SIC) used) 0.500 0.0 U J ___ 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/20110719/fd565a05/attachment.htm
[Wien] Ferrimagnetic calculation
Dear Wien2k users, We want to do a calculation on [A][B]O4 type ferrimagnetic material where [A] [B] are two sublattices having opposite spin orientations. Now my question is: Whether we can do this calculation by modifying case.inst file accordingly (making [A] and [B] spin opposite) and choosing *ferromagnetic calculation*? OR We have to go for *antiferromagnetic calculation* and then we should modify the case.inst file accordingly? Any response in this regard will be very helpful for us. with besr regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110719/090679b8/attachment.htm
[Wien] Ferrimagnetic calculation
We want to do a calculation on [A][B]O4 type ferrimagnetic material where [A] [B] are two sublattices having opposite spin orientations. Now my question is: Whether we can do this calculation by modifying case.inst file accordingly (making [A] and [B] spin opposite) and choosing *ferromagnetic calculation*? OR We have to go for *antiferromagnetic calculation* and then we should modify the case.inst file accordingly? An antiferromagnetic calculation (runafm_lapw) is only possible when you have moments that are exactly opposite. For a ferrimagnetic case you need to put the proper moments in case.inst, and do a normal spin-polarized calculation (runsp_lapw). Stefaan
[Wien] Ferrimagnetic calculation
Dear Stefan Cottenier Sir, Thank you very much for your reply. We got our answer. with best regards, On Tue, Jul 19, 2011 at 6:46 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: We want to do a calculation on [A][B]O4 type ferrimagnetic material where [A] [B] are two sublattices having opposite spin orientations. Now my question is: Whether we can do this calculation by modifying case.inst file accordingly (making [A] and [B] spin opposite) and choosing *ferromagnetic calculation*? OR We have to go for *antiferromagnetic calculation* and then we should modify the case.inst file accordingly? An antiferromagnetic calculation (runafm_lapw) is only possible when you have moments that are exactly opposite. For a ferrimagnetic case you need to put the proper moments in case.inst, and do a normal spin-polarized calculation (runsp_lapw). Stefaan __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110719/6b126687/attachment.htm
[Wien] BoltzTraP
In case.intrans, do you have specified NOCALC instead of CALC? I think if NOCALC is specified, it looks to case.engre for the expansion coefficients. Greg 2011/7/19 Malgorzata Bukala bukala at ifpan.edu.pl ** Dear users of Wien2k, I was going to use BoltzTraP code to study the transport properties. User guide of this program says that to run the program I must have three files, i.e. case.intrans, case.energy and case.struct. But when I try to run BoltzTraP code I receive an error message connected with the file case.engre. What is this file? It is necessary to run the BoltzTraP? Margo ___ 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/20110719/6bc3d460/attachment.htm
