[Wien] LDA+U calculations at with U at selected atoms
Dear Wien community, I am performing LDA+U type calculation for SmCo5, and interested in look in the role of Co in generating large magnetic anisotropy for this materials. (i) First i ran a LDA+U calculation with U of 5 eV on Sm, with the following case.inorb file. Everything worked fine. 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (ii) then I included U of 3 eV at Co sites, in the following case.inorb input file. Everything worked fine. 1 6 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (iii) At last I wanted to do a calculation with U just at Co site. I use the following case.inorb input file: 1 5 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 This run HOWEVER gives an error in case.outputorbup/dn file Conflict in atom indexes: iatom 2 ne jatom 1 This will works if I put U = 0eV at Sm in step (2). But before proceeding I wanted to clarify the following (I) Is this expected behavior ? (II) If I put a U of 0 eV at Sm, will that mimic a calculation with U only at Co site? I can make this work by swapping the atom (putting the Co first) in the structure files, but then I will have to restart the entire run. Your suggestions and thoughts are much appreciated. Thanks in advance. Regards, David Yang ___ 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] Calculation of orbital moment from density matirx
Dear Wien2k user, I want to learn how orbital moment is calculated from density matrix. Which are the relevant programs I can look at to educate myself better. Any help in this regard will be really helpful. Thanks and Regards David Yang ___ 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] Query regarding MAE calculations
Dear WIEN2k users, I am beginner to WIEN2k in terms of magnetic calculations and in particular I am interested in a accurate calculation of Magnetocrystalline anisotropy for rare earth based systems, and trying to reproduce the published data for SmCo$_5$. In the learning process I have a couple of doubts which I want to clear before moving forward: The current workflow of my calculations is as following: 1. Relax the internal coordinates within a spin polarized calculation 2. Take the relaxed geometry and turn on the spinorbit coupling with M direction inplane and out-of-lane direction. Here since for M along in-plane direction the system has lowest symmetry (when comparing with M along out-of-plane) I proceed further with that structure. *Is this a correct procedure? Or should I always choose p1 symmetry while performing such calculations? * *Once the in plane calculation is done can I simply change the direction of M in case.inso file to out-of-plane and get the total energy. Or do I need to perform a calculation with M along out-of-plane direction from scratch in a separate directory?* 3. Next I add the Hubbard U on Sm , and run a GGA+SOC+U type calculation. Here my doubt is does the order of introducing SOC and U matter? Does the calculations where (a) U was added after SOC calculation (b) first adding U then SOC on top of it , and (c) simultaneous addition of U and SOC will yield the same result? Perhaps I should do these tests on my own but the at this time due to resource crunch I am unable to perform these test. Hence I though of knowing the expert views on this. Your insights on this will be very useful. Thanks David ___ 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] C-parameter in mbj calculation
Dear Prof. Blaha and WiEN2K users, I am trying to correct bandgap of a semiconductor by using mbj method. I want to know where ( in which file) the c-default c-parameter value is printed. Also How can I tune the c-parameter for bandgap adjustment. Your Help in this regard will be highly appreciate. Thanks and Regards David Yang NUS Singapore. ___ 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] Using TB-mbj functional in WIEN-2k
Dear Prof. Blaha and WIEN2k user, I am an extensive user of WIEN-2k and currently I am using version 12.1 . I am trying to calculate band gap of few oxides in WIEN2k using TB-mbj functinal , but i am not aware of the steps involved. (I tried checking in the mailing list but did not get much insight) In WIEN2k 12.1 there is no such executable* *as init_mbj_lapw . So I am not sure how to start my calculation. Any suggestion and small insight in this regards with be highly helpful. Thank you all in advance Regards David yang Ph D student NUS Singapore ___ 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
