Re: [Wien] lapwdm program with B3Pw91 functional
You should probably repeat this. I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment (at least as some spin-moment is still present) Dear Peter thanks for your reply Maybe you forgot to add -so for the second calculation ? no I didn't forget -so. I check the log file. this file shows that there is -so switch in SCF calculations (I putted a section of this file in my first email). I run the lapwdm program similar to log that is: x lapwdm -up -p -so -c program is done with any error.(i check it again) but when I check the case.scfdmup see that orb contribution is zero [yazdani@cm6 case]$ cat case.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP001 3 0.0 0.0 0.0 0.0 :XOP002 3 0.0 0.0 0.0 0.0 [yazdani@cm6case]$ while when I grep the ORB001 in the scf file see that orbital magnetic moment isn't zero. I also follow similar process for the alpha=0.2 and see non zero orb contribution in the case.scfdmup. As I said in the second email I run this program for the Ni as sample and drive non zero orb contribution. I see this problem for my case with B3Pw91 with alpha=0.1 functional. -- 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] lapwdm program with B3Pw91 functional
Dear Peter You should probably repeat this. what's your purpose? I must repeat which calculations? scf or lapwdm? I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment why do you have this believe? base on my results? or other things? thanks On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You should probably repeat this. I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment (at least as some spin-moment is still present) Dear Peter thanks for your reply Maybe you forgot to add -so for the second calculation ? no I didn't forget -so. I check the log file. this file shows that there is -so switch in SCF calculations (I putted a section of this file in my first email). I run the lapwdm program similar to log that is: x lapwdm -up -p -so -c program is done with any error.(i check it again) but when I check the case.scfdmup see that orb contribution is zero [yazdani@cm6 case]$ cat case.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP001 3 0.0 0.0 0.0 0.0 :XOP002 3 0.0 0.0 0.0 0.0 [yazdani@cm6case]$ while when I grep the ORB001 in the scf file see that orbital magnetic moment isn't zero. I also follow similar process for the alpha=0.2 and see non zero orb contribution in the case.scfdmup. As I said in the second email I run this program for the Ni as sample and drive non zero orb contribution. I see this problem for my case with B3Pw91 with alpha=0.1 functional. -- 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 ___ 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] lapwdm program with B3Pw91 functional
Make any magnetic calculation with a finite spin moment and spin-orbit in any DFT approximation. It will give you a non-zero orbital moment. Maybe you have made an error in some input file. On 12/09/2013 01:26 PM, Majid Yazdani wrote: Dear Peter You should probably repeat this. what's your purpose? I must repeat which calculations? scf or lapwdm? I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment why do you have this believe? base on my results? or other things? thanks On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: You should probably repeat this. I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment (at least as some spin-moment is still present) Dear Peter thanks for your reply Maybe you forgot to add -so for the second calculation ? no I didn't forget -so. I check the log file. this file shows that there is -so switch in SCF calculations (I putted a section of this file in my first email). I run the lapwdm program similar to log that is: x lapwdm -up -p -so -c program is done with any error.(i check it again) but when I check the case.scfdmup see that orb contribution is zero [yazdani@cm6 case]$ cat case.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP001 3 0.0 0.0 0.0 0.0 :XOP002 3 0.0 0.0 0.0 0.0 [yazdani@cm6case]$ while when I grep the ORB001 in the scf file see that orbital magnetic moment isn't zero. I also follow similar process for the alpha=0.2 and see non zero orb contribution in the case.scfdmup. As I said in the second email I run this program for the Ni as sample and drive non zero orb contribution. I see this problem for my case with B3Pw91 with alpha=0.1 functional. -- 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.at mailto:bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/theochem/ --__--__-- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 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 -- 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] berryphase
Dear Shahrbano, Do you think that the intermediate is necessary? By transition I meant transition between lambda0 as the centrosymmetric phase and lambda1 as the noncentrosymmetic phase. You do not have to calculate intermediate structures, but Eq. (2) in Phys. Rev. B, 1993, 47, 1651-1654 implies that they exist. Thank you Oleg ___ 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] lapwdm program with B3Pw91 functional
Dear Peter Thank you for your reply. According to your confidence, I decided to do my calculations again. Thanks very much. On Mon, Dec 9, 2013 at 4:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Make any magnetic calculation with a finite spin moment and spin-orbit in any DFT approximation. It will give you a non-zero orbital moment. Maybe you have made an error in some input file. On 12/09/2013 01:26 PM, Majid Yazdani wrote: Dear Peter You should probably repeat this. what's your purpose? I must repeat which calculations? scf or lapwdm? I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment why do you have this believe? base on my results? or other things? thanks On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: You should probably repeat this. I can hardly believe that changing alpha to 0.1 makes the orbital moment exactly zero. Even plain GGA should give you some moment (at least as some spin-moment is still present) Dear Peter thanks for your reply Maybe you forgot to add -so for the second calculation ? no I didn't forget -so. I check the log file. this file shows that there is -so switch in SCF calculations (I putted a section of this file in my first email). I run the lapwdm program similar to log that is: x lapwdm -up -p -so -c program is done with any error.(i check it again) but when I check the case.scfdmup see that orb contribution is zero [yazdani@cm6 case]$ cat case.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP001 3 0.0 0.0 0.0 0.0 :XOP002 3 0.0 0.0 0.0 0.0 [yazdani@cm6case]$ while when I grep the ORB001 in the scf file see that orbital magnetic moment isn't zero. I also follow similar process for the alpha=0.2 and see non zero orb contribution in the case.scfdmup. As I said in the second email I run this program for the Ni as sample and drive non zero orb contribution. I see this problem for my case with B3Pw91 with alpha=0.1 functional. -- 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.at mailto:bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/theochem/ --__ --__-- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 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 -- 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 ___ 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] prob MBJ, energy not converged
Hi all, i'm using wien2k11, i got this error when i tried to use the MBJ-GGA calculation, after 40 cycle energy not converged !!! ___ 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] prob MBJ, energy not converged
By default, the program only runs up to 40 cycles unless you use the switch -i NUMBER as described in the Wien2k 13.1 usersguide on page 60 [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]. P.S. Wien2k 13.1 recommends by default -i 80 (80 cycles) for mBJ, and version 11 is kind of dangerous to use because of bugs that have been fixed in the latest version [http://www.wien2k.at/reg_user/updates/]. On 12/9/2013 10:18 AM, Mourad Guezlane wrote: Hi all, i'm using wien2k11, i got this error when i tried to use the MBJ-GGA calculation, after 40 cycle energy not converged !!! ___ 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
