Re: [Wien] Address Error
Seems like this error might have been previously reported: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018612.html I guess the solution might have been to make sure that optimize.job for spin-polarized case has: x dstart x dstart -up x dstart -dn On 7/1/2013 3:51 PM, Karima Karim wrote: Dear wien users Ihave wien2k -08 with ubuntu 10.04 Iworke with PrO2 optimize Igot thie msg what is the probleme FORTRAN STOP DSTART ENDS 19.4u 0.0s 1:32.27 21.1% 0+0k 3136+14216io 12pf+0w Invalid null command. FORTRAN STOP DSTART ENDS 19.4u 0.1s 1:32.47 21.1% 0+0k 320+15928io 0pf+0w hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END ** Address Error ** End of diagnostics stop error ERROR status in LaO2_vol__-5.0 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd: band structure dependence on symmetry and complex calculation
Dear sir, i have not get any comments on my previous mail. So, forwarding the same for your reference. regards, venkatesh. -- Forwarded message -- From: venkatesh chandragiri venkyphysicsi...@gmail.com Date: Sun, Jun 30, 2013 at 12:22 AM Subject: Re: [Wien] band structure dependence on symmetry and complex calculation To: wien@zeus.theochem.tuwien.ac.at Dear Xavier and Blaha, thanks for your reply. Yes, a dense quantity of bands is also seen in the primitive structure of Fe2VAl which has around 16 atoms. As Peter Blaha suggested, back folding of bands is only the reason due to large unit cell in the primitive case. Now, i want to remove this back folding of bands. Because it creates confuse when comparing the band structures while doping. Is it possible to remove the back folding by modifying the k-path or by any other means...? If yes, can you please help to do that... Please, have a look into this article PHYSICAL REVIEW B 78, 165117 (2008 ). Here, i am providing a good example where the authors of this article have worked on the same structure with doping of Nb in place of V-atom and compare all band structures with doping effect. Although, they made 2x2x2 super cell from the space group (225), the bands are looks in indirect way at gamma and X point which is opposite to my observation. Does you have any idea, what they might did to avoid the band folding effects. Looking forward to your valuable suggestions... regards, Ch. venkatesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] L'approximation MBJ
SVP je cherche des documents sur l'approximation MBJ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fwd: band structure dependence on symmetry and complex calculation
There is no automatic way to do the unfolding. However, if you are interested only in 2 bands, you can do this by hand. Maybe you get already the solution from the irreducible representations, but then you have to understand group theory and sub/supergroup relations. A more direct way is plotting the wavefunctions (lapw7, switch off APW+lo for this analysis) for one eigenvalue after the other and remember what gamma or X means in terms of a Bloch state. A original Gamma point will have the same phase (sign of the wavefunction) in all original unit cells; a original X-point (which is now of course also at gamma) will have different phases in the first or second original unit cell. To make this more clear a simple 1D-example of a 1D H-atom chain with one atom/cell. The ground state at Gamma looks like (plotting 4 unit cells): | | | | | | + + + + + the ground state at X has a phase factor exp(2pi/a*0.5 *r). Its wave function looks therefore like: + - + - + Now double the cell in this direction (2 H atoms/cell). You will now find 2 bands at Gamma, but there wavefunctions will look like above and thus you know that the second eigenvalue is the backfolded X-point. On 07/02/2013 10:16 AM, venkatesh chandragiri wrote: Dear sir, i have not get any comments on my previous mail. So, forwarding the same for your reference. regards, venkatesh. -- Forwarded message -- From: *venkatesh chandragiri* venkyphysicsi...@gmail.com mailto:venkyphysicsi...@gmail.com Date: Sun, Jun 30, 2013 at 12:22 AM Subject: Re: [Wien] band structure dependence on symmetry and complex calculation To: wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Dear Xavier and Blaha, thanks for your reply. Yes, a dense quantity of bands is also seen in the primitive structure of Fe2VAl which has around 16 atoms. As Peter Blaha suggested, back folding of bands is only the reason due to large unit cell in the primitive case. Now, i want to remove this back folding of bands. Because it creates confuse when comparing the band structures while doping. Is it possible to remove the back folding by modifying the k-path or by any other means...? If yes, can you please help to do that... Please, have a look into this article PHYSICAL REVIEW B 78, 165117 (2008 ). Here, i am providing a good example where the authors of this article have worked on the same structure with doping of Nb in place of V-atom and compare all band structures with doping effect. Although, they made 2x2x2 super cell from the space group (225), the bands are looks in indirect way at gamma and X point which is opposite to my observation. Does you have any idea, what they might did to avoid the band folding effects. Looking forward to your valuable suggestions... regards, Ch. venkatesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] L'approximation MBJ
Ce sont quelques articles sur MBJ: http://publik.tuwien.ac.at/files/PubDat_175662.pdf http://publik.tuwien.ac.at/files/PubDat_197196.pdf http://publik.tuwien.ac.at/files/PubDat_207439.pdf http://prb.aps.org/abstract/PRB/v82/i20/e205102 http://prb.aps.org/abstract/PRB/v87/i7/e075121 http://prb.aps.org/abstract/PRB/v87/i7/e075121 http://link.aip.org/link/doi/10.1063/1.4798706 et le guide de l'utilisateur: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf On Tue, 2 Jul 2013, Sameh noui wrote: SVP je cherche des documents sur l'approximation MBJ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] L'approximation MBJ
Bonjour, Vous pouvez trouver l'information sur mBJ sur page 53 du manuel de wien2k, mais je pense que vous devez suivre les phases de la programma init_mbj_lapw manuellement parce que init_mbj_lapw n'existe pas. Si vous posez votre question en anglais il'y a plus de réponses. Regards, Michael Sluydts Op 2/07/2013 10:55, Sameh noui schreef: SVP je cherche des documents sur l'approximation MBJ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Exchange functional
Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Exchange functional
Hi, with wien2k it is possible to do calculations with a functional which is similar (but not exactly the same) to the Sx-LDA functional of Bylander and Kleinman [PRB 41, 7868 (1990)]. To do such calculations you have to follow the steps explained in pages 50-54 and 104-106 of the userguide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf In your case you have to choose: indxc=5 in case.in0 indxc=51 in case.in0_grr alpha=1 in case.inhf The screening parameter lambda is calculated automatically in the Sx-LDA functional, but not in wien2k where it is a parameter chosen by the user (in case.inhf). Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA) are between 1 and 3 orders of magnitude more expensive than LDA/GGA calculations. F. Tran On Tue, 2 Jul 2013, wasim raja Mondal wrote: Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] L'approximation MBJ
This work may be of interest. http://prb.aps.org/abstract/PRB/v86/i19/e195106 José A. Camargo Martínez Estudiante Doctorado en Ciencias - Física DEPARTAMENTO DE FÍSICA CINVESTAV - MÉXICO D.F. De: Sameh noui sameh.n...@gmail.com Para: wien@zeus.theochem.tuwien.ac.at Enviado: Martes 2 de julio de 2013 3:55 Asunto: [Wien] L'approximation MBJ SVP je cherche des documents sur l'approximation MBJ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error with case.irrepup/dn
Dear wien2k users, I have problem while plotting the band structure with x irrep up/dn calculation. I have run the both x irrep up/dn, x lapw2 -qtl up/dn to plot band character plots. However, after editing the case.insp, i am getting the following error when i try to run x spaghatti up/dn. number of k-points read in case.vector= 152 forrtl: severe (64): input conversion error, unit 30, file /home/venkatesh/Fe2VAl111_SP_F/Fe2VAl111_SP_F.irrepup Image PCRoutineLine Source spaghetti 0049AEFA Unknown Unknown Unknown spaghetti 004999F6 Unknown Unknown Unknown spaghetti 00477650 Unknown Unknown Unknown spaghetti 0046128E Unknown Unknown Unknown spaghetti 004607CF Unknown Unknown Unknown spaghetti 0042E71E Unknown Unknown Unknown spaghetti 0042BF18 Unknown Unknown Unknown spaghetti 0041BE67 MAIN__261 spag.f spaghetti 00402C6C Unknown Unknown Unknown libc.so.6 003D66C1ECDD Unknown Unknown Unknown spaghetti 00402B69 Unknown Unknown Unknown 0.036u 0.009s 0:00.04 75.0% 0+0k 0+8io 0pf+0w error: command /usr/local/WIEN2K_12/spaghetti upspaghetti.def failed -- Further, if i remove the case.irreup/dn files from the working folder, i could able to run the x spaghatti up/dn without any error and plotting of band structure was also observed. So, can you kindly suggest me possible reason for the above mentioned error and its possible solution. thanks in advance regards, Ch. venkatesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] How to use LDA+U
Hi. I need to know how to use LDA+U method for exchange and correlation and when it is suitable to use? Regards: Yasir Ali___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
