[Wien] Phonon Package!!
Phonon package is available from Prof. Parlinski's website. You have to contact him separately. It is a separate code altogether. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ahmad gharleghi Sent: Monday, October 17, 2011 1:37 PM To: A Mailing list for WIEN2k users Subject: [Wien] Phonon Package!! Dear Professor Blaha, Sorry for asking so many questions; believe me I could not understand it! If you do not have Phonon Package separately, maybe you mean it is not separate from Wien2k Package; is it true? Else, what the following information may mean about phonon properties that can be calculated using Wien2K? Calculated properties *http://www.wien2k.at/features/bandstructure.jpg Energy bands and http://www.wien2k.at/features/img93.png density of states *http://www.wien2k.at/features/img87.png electron densities and spin densities, x-ray structure factors * Baders's atoms-in-molecule concept * total energy, forces, http://www.wien2k.at/features/volume.jpg equilibrium geometries, structure optimization, molecular dynamics * Phonons, with an interface to K.Parlinski's http://wolf.ifj.edu.pl/phonon/ PHONON program * electric field gradients, isomer shifts, hyperfine fields * spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling * x-ray emission and absorption spectra, electron energy loss spectra * optical properties * fermi surfaces * LDA, GGA, meta-GGA, LDA+U, orbital polarization * centro- or non-centrosymmetric cells, all 230 spacegroups built in * On Mon, Oct 17, 2011 at 3:43 PM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: About my third question about phonon package, as I have understood, there are two methods to get it; we may purchase it from your center or offer it from the other group who has this code; is it true? No, we do NOT distribute PHONON and you cannot obtain it through us. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 tel:%2B43-1-58801-15671 FAX: +43-1-58801-15698 tel:%2B43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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/20111018/a8eadf30/attachment.htm
[Wien] SOC basic question
Dear Lukasz, I am by no means an expert so expect one of those to correct me, but maybe I can help a little by pointing out information you find in the UG section 7.4: The energy parameter positions a local orbital p1/2 radial wavefunction. The LO is used to extend the set of basis functions that describes the band structure by something which is very hard to capture with the other wavefunctions in the set. Especially one must consider wave functions up to large energies without this LO. Therefore, its availability greatly reduces the unphysical influence of EMAX and RMT on the results. The actual position of this LO in energy (the 0.30 Ry) appears not to be that critical, its useful through its shape. I would expect if you position it at very wrong energy the SCF will basically use a lot of computing time to avoid populating it and do the best it can do with the rest of the basis set. I would recommend the article cited in the UG (Kunes et al., PRB 64, (2001), 153102) Best regards, Martin On Mon, 17 Oct 2011 13:31:45 +0200, Lukasz Plucinski pluto at physics.ucdavis.edu wrote: Hello All, We are trying to calculate bulk Bi2Te3. It seems to work fine, and the results are very similar to the published ones. We did spin-orbit for Bi only, and now we are trying for both Bi and Te. We try to use the following parameters in case.inso file: 1 0.30 0.000 CONT atom-number, E-param for RLO 2 0.30 0.000 CONT atom-number, E-param for RLO 3 0.30 0.000 CONT atom-number, E-param for RLO I have a simple question and I am sorry for my ignorance. Are these RLO parameters just starting point for SOC in SCF cycle, or they somehow fix the size of the resulting band gaps ? I mean, do the correct parameters just help/allow the convergence, or do they change the resulting converged band structure. Regards, Lukasz ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564
[Wien] input_files
Dear Prof. Blaha, thank you very much for you reply. I solved the problem of partial occupancy using the virtual crystal approximation and now it seems working. Best regards. Valentina Capogrosso On Mon, 17 Oct 2011 09:42:13 +0200 Peter Blaha pblaha at theochem.tuwien.ac.at wrote: You can put in i) the structure manually (w2web), ii) you can use a modified xyz file (see UG xyz2struct) iii) you can use cif2struct (see UG), either with a cif-file or a case.txt file (this will convert a special text file, not a cif file!!) partial occupancies: Fact is, that one position in space can only be occupied by ONE atom. How you model your disorder/partial occupancy depends on you. Most convenient is supercell, but you can generate atomic positions also yourself and put them into an xyz file. However, note: a cluster of atoms We use periodic boundary conditions Am 14.10.2011 09:30, schrieb Valentina Capogrosso: Dear Wien2k users, What kind of input files can I use instead of a file.cif in order to create the file.struct? I've also another question about cases of different occupancies of the same crystallographic site by different kind of atoms. I read in the mailing list that one way to overcome this problem is to create supercell, are there other solutions? for example is it possible to build up a cluster of atoms and give it as input file.xyz? Thank you very much in advance. Best regards Valentina Capogrosso ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] calculation of X-ray spectra for a magnetic system with spin-orbit coupling?
Dear Peter and Wien2k users, I have two questions regarding the calculation of X-ray spectra. Q1: For a spin non-polarized state in a system with spin-orbit coupling, I did the following after setting up a supercell structure file 1/ Remove one electron from case.inc 2/ Add one more electron into case.in2c (because of spin-orbit coupling) 3/ Run self-consistency by taking, for example, run_lapw -so -cc 0.0001 -i 40 4/ Then I have to generate the case.qtl file by running x lapw1 x lapwso (Edit case.in2c to remove the extra one electron at this stage of before running x lapw2.) x lapw2 -so -qtl (Edit case.inxs) x xspec Is this a correct list of steps? Q2: I am planning to calculate the X-ray spectra for a magnetic system with spin-orbit coupling (like UO2). What is the correct steps I should take within LDA+U? Your help will be greatly appreciated. Best regards, Jian-Xin Zhu P.S.: I am using wien2k.10.1.
