[Wien] LSDA+U calculation
Dear WIEN2K user, How one can find out the values of on-site Coulomb repulsion(Hubbard U )and atomic-orbital intra-exchange energy J (Hund?s parameter) for an atom in a compound using LSDA+U calculation? Is there any systematic process?Please suggest me. Regards, Uday Paramanik Dept. of Physics IIT, Kanpur
[Wien] How to compute the nonlinear optical susceptibility tensor by WIEN2k10?
> I dont think that this option is inbuilt in wien2k. You may go for ABINIT, though i have not used and still looking for some guidance. Regards Mohit Tyagi Dear all, > > Could anyone kindly tell me how to compute the nonlinear optical > susceptibility > tensor by WIEN2k10? Thank you very much! > > H.J. Cong > > Institute of Crystal Materials > Shandong University > Jinan,Shandong Province,P.R. China > 250100 > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] How to compute the nonlinear optical susceptibility tensor by WIEN2k10?
Dear all, Could anyone kindly tell me how to compute the nonlinear optical susceptibility tensor by WIEN2k10? Thank you very much! H.J. Cong Institute of Crystal Materials Shandong University Jinan,Shandong Province,P.R. China 250100 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100827/e4cd5a51/attachment.htm>
[Wien] Three doubts
Dear Prof. Blaha, Thanks for the answers. Either you change the x_lapw script, or, more simple, > create the uplapw1.def and dnlapw1.def files once (x lapw1 -up/-dn -d) > edit up/dnlapw1.def ach change the path to the output1up/dn file > run: lapw1(c) uplapw1.def I found the line where the def file was created, it was a simple matter to change the line to make the output stay in the scratch directory. However, I never noticed that one could only create the def file - my fault here... > You don't need to run initso for k-convergence tests again. Just do it > once, and afterwards do: x kgen -so I actually tried this after running a complete initso cycle, but it gave me an error, saying it could not open the file case.ksym . > If you know the magnetization direction from exp, then use it in your calc. > Otherwise you should in principle test various possibilities. > Fortunately, when the elements are not too heavy and the structure is not > very anisotropic, you may not see much difference in a "bandstructure", > since the magnetocristalline anisotropy usually ranges from a few mRy to > even only a few microRy !! > Just a bit more of bothering on this topic: are there any guidelines or principles for choosing it, so as to restrict the number of possibilities? In my case, I don't have any experimental input, since it's a material we are proposing theoretically. Is there any way of finding out the direction of the magnetization in the Wien2K output files when spin-orbit is not used, so that I could use it as a first approximation to the magnetization axis? Thanks, Marcos --- Marcos Verissimo Alves Post-doctoral Researcher Universidad de Cantabria Santander, Spain -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100827/d8637de0/attachment.htm>
[Wien] Problem calculating optical conductivity for Fe
Dear WIEN2k users, My goal is to calculate the optical conductivity tensor sigma for bcc bulk-Fe magnetized in the z-direction. I ran a spin-polarized SCF cycle including spin-orbit-coupling until convergence (-ee 0.01) with 3339 k-points in the irreducible Brillouin-zone using PBE. So far so good. Then I performed the optics calculation with the following procedure in order to calculate the complex sigma_xx and sigma_xy components of the optical conductivity tensor: kgen with 13275 k-points in the irreducible BZ change TOT to FERMI in case.in2c runsp_lapw -so -s lapw1 -e lcore opticc -so -up joint -up kram -up Analyzing the file case.sigmakup I see that Re_sigma_xx, Im_sigma_xx and Im_sigma_xy yield very good results (compared to experiment) but Re_sigma_xy differs from the expected curve in the following way: There is a constant offset of approximately 0.6 (in the output units of case.sigmakup). The notion that this offset is something unphysical is supported by two observations: When I manually add 0.6 to all values of Re_sigma_xy (shifting it upwards)... (1) ...the experiment is reproduced. (2) ...the sumrule that the integral d(omega) over Re_sigma_xy(omega) from 0 to +infinity equals zero (omega is the photon frequency) is fulfilled. Without the manual correction this sumrule diverges. Has anyone of you experienced a similar situation or do you have any suggestions where this "error" in Re_sigma_xy comes from, if it is an error at all? Any help is very much appreciated. Best regards, Sebastian Putz == Here are the last lines of the case.sumrules file (note that these 3 sumrules are different from (2) above): 135.907310 7.3702 7.1363 1.5408 7.3729 7.1367 1.5405 3.6399 903.7869 26.3505 135.934530 7.3703 7.1364 1.5408 7.3729 7.1367 1.5405 3.6406 904.3399 26.3560 135.961740 7.3703 7.1364 1.5408 7.3730 7.1367 1.5405 3.6413 904.8932 26.3615 135.988950 7.3703 7.1364 1.5408 7.3730 7.1368 1.5405 3.6421 905.4466 26.3670 136.016160 7.3704 7.1365 1.5408 7.3730 7.1368 1.5405 3.6428 906.0003 26.3725 The input files are as follows (the energy ranges are rather high because this is the last of several tries, increasing the energy range step by step) = case.in1(c) WFFIL(WFPRI, SUPWF) 10.00 124 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.356 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -6.50 0.001 STOP 0 10.50 0.000 CONT 0 1 -3.97 0.001 STOP 0 20.52 0.000 CONT 0 21.50 0.000 CONT 0 K-VECTORS FROM UNIT:4 -10.0 15.023 emin/emax/nband = case.inso WFFIL 4 1 0 llmax,ipr,kpot -10. 5. emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 0 0 0 0 0number of atoms for which SO is switch off; atoms = case.inop 9 1 number of k-points, first k-point -5.0 10.0 Emin, Emax for matrix elements 3 number of choices (columns in *outmat) - 0: MME into case.mme 1 Re xx 3 Re zz 7 Im xy OFF ON/OFF writes MME to unit 4 = case.injoint 1 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.0010 10.000 : EMIN DE EMAX FOR ENERGYGRID IN ryd eV: output units eV / ryd / cm-1 4: SWITCH 3: NUMBER OF COLUMNS 0.1 0.1 0.1 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) SWITCH: ... 4...Im(EPSILON) ... = case.inkram 0.4Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 0 add intraband contributions? yes/no: 1/0 12.60 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms Sebastian Putz Institute of Experimental and Applied Physics (Group Prof. Back) Institute of Theoretical Physics (Group Prof. Fabian) University of Regensburg Universit?tsstra?e 31 93040 Regensburg, Germany Tel.: 0941 943 -4931 (or -2032) E-mail: sebastian.putz at physik.uni-regensburg.de -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100827/328a4250/attachment.htm>
[Wien] Three doubts
> 1) My first question is rather technical. It might sound a bit strange, > but for technical reasons: since I only have to diagonalize the > Hamiltonian, and all I have to do is to run x lapw1 -up/dn, I would like > to write the eigenvalue files on the scratch directory, together with > the vector files. Is it too complicated to modify the appropriate script > to write the eigenvalue files to create a up(dn)lapw1_xxx.def file with > the eigenvalue files on scratch? If so, could you indicate me the > appropriate script, and which lines to change? Either you change the x_lapw script, or, more simple, create the uplapw1.def and dnlapw1.def files once (x lapw1 -up/-dn -d) edit up/dnlapw1.def ach change the path to the output1up/dn file run: lapw1(c) uplapw1.def > > 2) My second question is about the execution of initso_lapw. Since I > have to run the diagonalization for different numbers of k-points, I'd > like to make a job in which klists with increasing numbers of k-points > are generated automatically using initso_lapw, and then the calculation > is run until a desired number of k-points is reached. Is there any way > of running initso_lapw in batch mode, just as it is possible with init_lapw? You don't need to run initso for k-convergence tests again. Just do it once, and afterwards do: x kgen -so > > 3) My third question is conceptual. I have asked it before on the list, > but there was no answer, and I still could not find the answer anywhere, > so here it goes again. I am doing spin-orbit coupling calculations on a > spin-polarized system, and I am still in doubt as to the criteria to > choose the magnetization axis for the SOC calculation. Should the > magnetization axis be chosen parallel to the actual magnetization of the > system? I have seen in the list that if we perform calculations for > different axis, we can have a measure of the magneto-crystalline > anisotropy of the system, so I am a bit unsure of how to actually > perform the calculation. For the moment, I have chosen the default > configuration proposed by initso_lapw, but for the moment I am not > willing to calculate the magneto-crystalline anisotropy, just the > eventual differences in the results when SOC is added. Now, is there > such a thing as "the correct magnetization axis for spin-orbit > coupling"? If yes, how should I choose it? This is a rather new subject > for me, so I'd appreciate any very patient answers :) If you know the magnetization direction from exp, then use it in your calc. Otherwise you should in principle test various possibilities. Fortunately, when the elements are not too heavy and the structure is not very anisotropic, you may not see much difference in a "bandstructure", since the magnetocristalline anisotropy usually ranges from a few mRy to even only a few microRy !! -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
[Wien] wien2k installation problem
Dear Shamik just install csh via yum.. yum install csh 2010/8/27 Lenart Dudy > Hi, > > you've done the usual things, e.g., checked google or whether csh is > existing? > > > http://www.linuxforums.org/forum/redhat-fedora-linux-help/137466-how-resolve-bad-interpreter-error.html > > http://ubuntuforums.org/showthread.php?t=1182511 > > greetings > > l. > > - Original Message - > *From:* shamik chakrabarti > *To:* A Mailing list for WIEN2k users > *Sent:* Thursday, August 26, 2010 3:31 PM > *Subject:* [Wien] wien2k installation problem > > > Dear Wien2k users, > > I am trying to install wien2k in a system > havinf linux Fedora 10. After doing the steps: > > (1) tar -xvf WIEN2k_08.tar > (2) gunzip *.gz > (3) chmod +x ./expand_lapw > > when I type the next step : ./expand_lapw > > it appears as : *bash: ./expand_lapw: /bin/csh: bad interpreter: No > such file or directory* > * > * > *and I am not able to proceed any further. In this regard any help will be > greatly appreciated. Thanks in advance.* > * > * > *with regards, > *-- > 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 > > > ___ > 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/20100827/e687df9b/attachment.htm>
[Wien] wien2k installation problem
Dear Wien2k users, I am trying to install wien2k in a system havinf linux Fedora 10. After doing the steps: (1) tar -xvf WIEN2k_08.tar (2) gunzip *.gz (3) chmod +x ./expand_lapw when I type the next step : ./expand_lapw it appears as : *bash: ./expand_lapw: /bin/csh: bad interpreter: No such file or directory* * * *and I am not able to proceed any further. In this regard any help will be greatly appreciated. Thanks in advance.* * * *with 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/20100827/e1216da7/attachment.htm>
