[Wien] Band Structure Plot
Dear Debojyoti Mukherjee, If you have xcrysden, then you can select the path in the first brillion zone, if not then install this software from: A. kokalj, Comp. Mat. Sci. 28 (2003) 155, http://www.xcrysden.org It is awesome. You will get what you want more easily with more concentration. If there was more problem I can explain for you step by step. Good luck Samaneh Javan On 7/29/09, Debojyoti Mukherjee debojyoti.kunal at gmail.com wrote: Dear Users, I have done the scf calculation for omega phase of zirconium and now I tried to plot its band structure. For high symmetric positions the plot is ok, but I want to plot it along gamma K M sigma gamma A S H L R A and also L U M directions. Can anyone tell me how to do this? Regards. Debojyoti Mukherjee
[Wien] bandplot
Dear Users, I read userguide and plot my band structure according to that. The process is after a successful scf making case.klist_band x lapw1 -band x lapw2 -qtl -band editing case.insp x spaghetti plot ... my questions: 1- I saw case.energy but I want to know from which file I can calculate band gap and band width exactly and how. 2. Is there any difference between bandstructure of one case with the same case.klist_band but different case.klist ? Thanks in advance Samaneh Javan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080619/10d7e689/attachment.html
[Wien] error in lapw1 at cycle4
Dear Users, I encountered with the following error before in lapw1 at cycle 3, I used the following procedure as prof. Blaha answered there was everything ok, but know in another run I have the same error at cycle 11 ,linearization is at the first cycle, then what should I do now? Prof. answered : Probably due to the-in1new 3 switch Continue with -in1orig; but try to identify the problem by inspecting case.in1 (probably the energies of a LO and APW for the same l are too close). the error now is : Cholesky INFO = 6658 'SECLR4' - POTRF (Scalapack/LAPACK) failed. the number of INFO is different from the previous . Would you please tell me how to solve this problem? Thanks in advance ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080518/c978698b/attachment.html
[Wien] error in lapw1 at cycle4
Dear users, I start a run_lapw -cc 0.0001 -in1new3 for a fcc unit cell but after 4 cycle it stops because of the followed error at lapw1: Cholesky INFO =12935 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Would you please help me? Is there anything wrong with the method of diagonalization or anything else? Thanks in advance Samaneh javan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080507/9b5bf245/attachment.html
[Wien] lapw1 error
Dear Friends, We have compiled our wien2k v7.03 by ifort 10 MkL 9 . I had no problem while executing scf completely but now for band strructure I can not run x lapw1 -band. The error that halts my lapw1 can be seen as follows: Cholesky INFO = 8163 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Would you please help me solving this problem? If I should give more information tell me please. Thanks in advance Samaneh Javan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080302/16f4b6df/attachment.html
[Wien] van der wals
Dear Wien2k users, I know the optimize procedure very well but my problem is on the materials which have week van der walls forces between their components. As you know I can not consider the bigger volume even 1.5 times larger? Then, how can I calculate bulk moduli for these kind of materials? Thanks in advance Samaneh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080120/93e66c81/attachment-0001.html
[Wien] van der walls
Dear Wien2k users, I know the optimize procedure very well but my problem is for the materials which have van der walls forces between their components. As you know I can not consider the biger volume even 1.5 times larger? How can I calculate the bulk moduli? Thanks for your attention Samaneh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080119/62798f9c/attachment.html
