[Wien] band character plotting
It refers to the local coordinate system. 2 simple choices: After the scf cycle and beforex lapw2 -qtl -band, you can change the local rot.mat. in case.struct to the unit matrix. Please note: This gives valid results ONLY for ISPLIT=8, i.e. all 3 p and 5d orbitals are inequivalent. Do not forget to change the struct file back, before you do any other calculations. you can use the qtl program. It allows to define any coordinate system. Am 22.04.2011 19:52, schrieb Lisa.Siggelkow at lrz.tu-muenchen.de: Dear Wien2k users, I have a quite basic question concerning band character plotting: when writing the input file of x spaghetti (after running x lapw2 -qtl -band) in line 11 on can specify jcol. If I have an atom with a changed local rotation matrix, to which axes do px, py, pz, etc. refer? To the axes of the global or the local coordinate system? If they refer to the local coordinate system of the atom: how can i perform calculations with an unchanged local rotation matrix (for the sake of better understanding)? I would appreciate any help on this, thanks, Lisa ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] mbj potential in the case without inversion symmetry
I guess the UG says, that this restriction applies ONLY for spin-polarized systems !!! Am 22.04.2011 15:12, schrieb ali ghafari: Dear Prof. P. Blaha I applied successfully mbj potential with spin orbit interaction without spin-polarized in the ZrTe2 (space group 164) for band structure calculation. And splitting of two bands is clear. But when I did similar method for ZrTeSe (space group 156)the band structure is strange.Without SO the band is OK.Both structures are hexagonal. In the initialization of ZrTeSe, case.in1c produces while for ZrTe2, case.in1. According to UG this is due to inversion symmetry (page 19) and also in the page 47 If you don?t have inversion symmetry in the original structure, you must not ?add inversion? in KGEN. But I use w2web for initialization, when I do x kgen in the w2web, inversion automatically is added. the question is How can I solve this problem? does the problem is due to inversion symmetry? Best Regards Ghafari ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Interesting effect of RLO's with Spin Orbit
Most likely, you ran into approximate linear dependency and got ghostbands in the occupied regions, so that EF dropped into the valence bands. It does not make sense to add RLOs for O-p Am 21.04.2011 13:30, schrieb David Tompsett: Dear All, I have been performing calculations with GGA+U with spin-orbit on an Fe and oxygen based material. I have noticed an unusual effect when using RLO's ( the relativistic local orbitals) for the oxygen p-states. I applied the +U orbital potential only to the Fe ion and then applied spin-orbit coupling inside the Fe and oxide spheres. Without using RLO's for the oxygen p-orbitals the DOS shows a good band gap (~3eV). However, when I add RLO's for the oxygen p-states I find that there are states inside the band gap (significant ~0.1 states/eV/FU). The states have the d-character of the Fe ions. It appears that the flexibility introduced by the RLO's on the oxygen are changing the description of the potential such that the groud state has d-orbital character inside the gap. Does anyone have experience with such an effect? I am unsure as to whether the effect is real. The oxygen atoms are light, so I expected the RLO's would have little effect. I did sensible things like converge with respect to the emax in case.in1, k-points, IFFT factor=4. Many thanks for your help, David Tompsett. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] please help me
Dear Ms. Vahedi, Hello,?your?information is not enough and your question is not clear. please send other data. Best regards, Rahnama? ?Dr. H.A.Rahnamaye Aliabad Department of physics,Tarbiat Moallem university of Sabzevar, Sabzevar,Iran From: Hasti Vahedi vahediha...@yahoo.com To: wien at zeus.theochem.tuwien.ac.at Sent: Tue, April 19, 2011 10:38:59 PM Subject: [Wien] please help me What can I do for investigating of system on antiferimagnetic state? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/dd3fc701/attachment.htm
[Wien] How to Search WIEN2k Archive to see if my question previously answered?
Dear All, I wonder if there is any possiblity to search the WIEN2k Archive http://zeus.theochem.tuwien.ac.at/pipermail/wien/ or any other options available that I can search if my question is a duplicate one? thank you -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/e5dab498/attachment.htm
[Wien] problem regarding supercell
Respected Prof. Blaha and dear WIEN2K users, Presently I am trying to define a supercell for Na(1-x) K(x) Cl type of compound with fcc structure (225 Fm-3m). But I am able to create the supercell but unable to define impurity position and composition ( x= 0.05, 0.1, 0.15, 0.2, ). If I define the structure for Na and Cl only and created a supercell of 8 atoms and introduce an impurity in one of the Na atom then it gives error atom #1 and atom #3 coincide. Should I define three atoms for Na , K, Cl simulatanoeusly during the structure generation with positions of Na , K, Cl ? When I did so, I got error in dstart unit 15 ( case.in2c) can not be opened. Regards and thanks, Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/f56c79c6/attachment.htm
[Wien] mbj potential in the case without inversion symmetry
Dear Prof. Blaha Thank you for your answer. yes you are right it happens for spin-polarized systems. But I cann't understand what is the problem. There are 6 valence bands in ZrTe2 with and without SO splitting is appear in the A point. but for ZrTeSe I see different situation, without SO 6 valence bands and with SO 12 valence bands. I think something is wrong. Thank you for your attention Best Regards From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Sat, April 23, 2011 7:31:44 AM Subject: Re: [Wien] mbj potential in the case without inversion symmetry I guess the UG says, that this restriction applies ONLY for spin-polarized systems !!! Am 22.04.2011 15:12, schrieb ali ghafari: Dear Prof. P. Blaha I applied successfully mbj potential with spin orbit interaction without spin-polarized in the ZrTe2 (space group 164) for band structure calculation. And splitting of two bands is clear. But when I did similar method for ZrTeSe (space group 156)the band structure is strange.Without SO the band is OK.Both structures are hexagonal. In the initialization of ZrTeSe, case.in1c produces while for ZrTe2, case.in1. According to UG this is due to inversion symmetry (page 19) and also in the page 47 If you don?t have inversion symmetry in the original structure, you must not ?add inversion? in KGEN. But I use w2web for initialization, when I do x kgen in the w2web, inversion automatically is added. the question is How can I solve this problem? does the problem is due to inversion symmetry? Best Regards Ghafari ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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/20110423/6663f617/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: ZrTeSe.in1c Type: application/octet-stream Size: 841 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/6663f617/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: ZrTeSe.inso Type: application/octet-stream Size: 589 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/6663f617/attachment-0001.dll -- next part -- A non-text attachment was scrubbed... Name: ZrTeSe.struct Type: application/octet-stream Size: 1695 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/6663f617/attachment-0002.dll
[Wien] weird behaviour between different machines
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[Wien] weird behaviour between different machines
You need to provide more information: 1. Which subprogram failed, mixer or something else? 2. What line in the subprogram (use appropriate debug/line output option for Sun) 3. What is in the error output, and the normal output of the subprogram N.B., the error information does not make sense to me; writing after the existing end of a file should just extend it. Assuming that this is in mixer, file 22 should be open for read/write by default. Sounds like a Sun compiler bug to me. (Try, maybe, commenting out the line in mixer.F which has write(22,*)':WARNING: K-list has changed') 2011/4/23 pascal boulet pascal.boulet at univ-provence.fr: Dear all, I am running jobs to find the cell parameter of a cubic structure. I have prepared 5 different *vol* files with cell volumes varying between -10% and +10%. I then submitted x optimize.job on a SUN machine. At the end of the 1st step of the scf cycle (at the mixer step) the job failed with the following error message: lib-4095 : UNRECOVERABLE library error ? A WRITE operation is invalid if the file is positioned after the end-of-file. Encountered during a list-directed WRITE to unit 22 Fortran unit 22 is connected to a sequential formatted text file: ? param.scf ?? stop error ERROR status in param_vol_-10.0 Note that a simple SCF minimization works fine on this machine. If I then switch to a SGI machine, the job works fine. Does anybody has ever encountered this behaviour? Best regards Pascal -- WARNING: my phone number has CHANGED Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)491.55.18.50 ** http://www.lc-provence.fr https://sites.google.com/a/univ-provence.fr/pb-comput-chem %% ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
