[Wien] iterative diagonalization crashes
After an increase of the basisset you have to use -it1 (or better -it2). In particular it is important that you recreate case.storeHinv files. (you can also use:touch .noHinvor eventouch .fulldiag Am 08.01.2012 15:10, schrieb katrusiat: Dear Wien2k developers, I have a problem with the iterative diagonalization. I am using Wien2k version 11.1 to run an scf cycle with the switch -it1 so that full diagonalization is done in the first iteration. This worked great when my matrix size was about 4. However, when I increased the RKM value and got 5 basis functions, the scf run which I launched on top of the previous converged calculation crashed in the second iteration during the iterative diagonalization. This message was writtne into the lapw1.error file: jacdavblock dsytri: info =1 What does this error mean and what shall I do to fix it? Thank you very much, Kateryna Foyevtsova ___ 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 Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] plot wave function with lapw7
Hi Prof. Blaha, What's the procedure of plotting wave function with lapw7? Is it the same with plotting charge density with lapw5? I cannot find a note about this in usersguide. Thanks a lot. Best, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120109/dc4180be/attachment.htm
[Wien] about the MBJ potential
The new MBJ potential can improve the band gap calculation of semiconductor and insulator according. Does it improve other electronic properties' calculation, such as DOS, ED or ELNES? Of course, when the gap is improved, also DOS or ELNES are improved. Is it necessary to use MBJ potential in property calculation of magnetic metals? It is possible, but it is not good. All methods which use more exact exchange (like LDA+U, hybrid-DFT or mBJ) fail badly for magnetic metals, because the better exchange should be canceled by more correlation, but correlation is NOT improved by mBJ. (see eg. PRB 83 (2011), 195134 For AFII type NiO what is the difference between calculation steps by LDA+U and MBJ potential methods? Follow the UG. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Space group clarification
Someone can correct me if I'm wrong, but I think w2web only takes R-3m in rhombohedral. So if you have a R-3m in hexagonal, you have to convert your hexagonal structure to rhombohedral. Then, input the rhombohedral values into w2web for the R lattice. Two methods you could use to convert: 1) use hex2rhomb script (in command line, not in w2web!) that comes with Wien2k - See userguide page 40: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf or 2) use Bilbao Crystallographic Server - http://www.cryst.ehu.es/cryst/setstru.html - Instructions for converting: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015823.html On 1/9/2012 12:55 PM, puday at iitk.ac.in wrote: Dear wien2k user I am using WIEN2k101. I'm interested in structural properties of a compound which has the hexagonal structure with space group 166 (R-3m). I make the case.struct using w2web web server. When I choose the space group as 166(R-3m), it automatically takes the rhombohedral axes. But it needed the hexagonal axes for the same space group. How can I choose the hexagonal exes for this? Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
