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] 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
Re: [Wien] lapwdm program with B3Pw91 functional
Maybe you forgot to add -so for the second calculation ? Without spin.orbit, your orbital moment will always be zero (except that a local potential like LDA+U or EECE may introduce under certain conditions an artificial orbital moment). Am 08.12.2013 08:31, schrieb Majid Yazdani: Dear Prof. Tran Thanks for your help. I have problem with the case with alpha=0.1 when I use (l,s)-index=2 to calculate the spin contribution I drive good result [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case2]$ x lapwdm -up -p -so -c [yazdani@cm6 case2]$ cat case2.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) = S(dzeta) c= 1.0 atom Lup dn total :XOP001 0 0.49010 0.0 0.49007 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 2.49998-2.49998 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ grepline :MMI001 case2.scf 1 in 1 files: case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1=0.98485 [yazdani@cm6 case2]$ but when I chenge the (l,s)-index to 3 to drive the Orb contribution [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$x lapwdm -up -p -so -c [yazdani@cm6 case2]$ cat case2.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 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0 0.0 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1 in 1 files: case2.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207 [yazdani@cm6 case2]$ So I thinks that SCF and case.indmc are true. please help me thanks M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani yk.ma...@gmail.com mailto:yk.ma...@gmail.com wrote: I'm sorry It's a mistake in writing. I also check my calculations with (l,s)-index=2 to calculate the spin contribution. the spin contribution is not zero. but the orb contribution is zero with (l,s)-index=3 On Sat, Dec 7, 2013 at 5:34 PM, t...@theochem.tuwien.ac.at mailto:t...@theochem.tuwien.ac.at wrote: case1.indmc and case2.indmc are not the same: 1 2 versus 1 3 in the 4th line. On Sat, 7 Dec 2013, Majid Yazdani wrote: Dear Prof. Tran thanks for your reply 1) you are running the two SCF calculations with the same and proper case.indmc In brief, make sure that case.indmc is always correct. I checked the case.indmc. this file is same for two calculations( alpha=0.2 and alpha=0.1). [yazdani@case1]$ cat case1.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ [yazdani@cm6 case1]$ cat case1.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case1]$ [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$ 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k I run the lapwdm similar to the log file for both that is: Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c I also cheked other calculation that it's structure is different (but only in the lattice parameter namely the original structure is pressured) and see this problem again. struct file is same for both alpha=0.1 and 0.2.
[Wien] lapwdm program with B3Pw91 functional
Dear WIEN2k developers and users I'm studying a magnetic case by B3Pw91 hybrid functional. In the UG B3PW91 is defined as follows: B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece So I change the indxc to 18 in the case.in0 file [yazdani@cm6 ]$ cat case.in0 TOT 18(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) NR2V IFFT (R2V) 90 90 902.00 1min IFFT-parameters, enhancement factor, iprint [yazdani@cm6 ]$ and at the first I use alpha=0.2 in my calculations. [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ then run the program with this command: runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is a section of the log Sat Aug 31 09:26:38 IRDT 2013 (x) lapw0 -p Sat Aug 31 09:27:58 IRDT 2013 (x) lapw1 -up -p Sat Aug 31 09:32:24 IRDT 2013 (x) lapw1 -dn -p Sat Aug 31 09:35:36 IRDT 2013 (x) lapwso -up -orb -p Sat Aug 31 09:40:09 IRDT 2013 (x) lapw2 -up -p -c -so Sat Aug 31 09:43:41 IRDT 2013 (x) sumpara -up -d Sat Aug 31 09:43:42 IRDT 2013 (x) lapw2 -dn -p -c -so Sat Aug 31 09:46:28 IRDT 2013 (x) sumpara -dn -d Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -up Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c Sat Aug 31 09:46:46 IRDT 2013 (x) sumpara -du -d Sat Aug 31 09:46:46 IRDT 2013 (x) lapw2 -c -up -so -p -eece Sat Aug 31 09:47:43 IRDT 2013 (x) sumpara -up -eece -d Sat Aug 31 09:47:43 IRDT 2013 (x) lapw2 -c -dn -so -p -eece Sat Aug 31 09:48:43 IRDT 2013 (x) sumpara -dn -eece -d Sat Aug 31 09:48:43 IRDT 2013 (x) lapw0 -p -eece Sat Aug 31 09:50:23 IRDT 2013 (x) orb -up -p Sat Aug 31 09:50:24 IRDT 2013 (x) orb -dn -p Sat Aug 31 09:50:24 IRDT 2013 (x) mixer -eece -orb after doing calculations with this alpha parameter I determine the magnetic moment and cotibution of each orbital in it. so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for spin and (l,s)-index=3 for orbital moment respectively. then run lapwdm with this command: x lapwdm -up -p -so -c after doing the lapwdm program i extract the results from case.scfdmup then in order to reduce the HF energy contribution I use alpha=0.1 in the case.ineece [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 ]$ and performed calculations with this alpha parameter runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is the log file Sat Nov 16 15:02:16 IRST 2013 (x) lapw0 -p Sat Nov 16 15:05:34 IRST 2013 (x) lapw1 -up -p Sat Nov 16 15:10:02 IRST 2013 (x) lapw1 -dn -p Sat Nov 16 15:14:28 IRST 2013 (x) lapwso -up -orb -p Sat Nov 16 15:17:38 IRST 2013 (x) lapw2 -up -p -c -so Sat Nov 16 15:20:58 IRST 2013 (x) sumpara -up -d Sat Nov 16 15:20:59 IRST 2013 (x) lapw2 -dn -p -c -so Sat Nov 16 15:24:17 IRST 2013 (x) sumpara -dn -d Sat Nov 16 15:24:18 IRST 2013 (x) lcore -up Sat Nov 16 15:24:18 IRST 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Nov 16 15:24:18 IRST 2013 (x) lapwdm -up -p -so -c Sat Nov 16 15:24:34 IRST 2013 (x) sumpara -du -d Sat Nov 16 15:24:34 IRST 2013 (x) lapw2 -c -up -so -p -eece Sat Nov 16 15:27:45 IRST 2013 (x) sumpara -up -eece -d Sat Nov 16 15:27:45 IRST 2013 (x) lapw2 -c -dn -so -p -eece Sat Nov 16 15:30:54 IRST 2013 (x) sumpara -dn -eece -d Sat Nov 16 15:30:54 IRST 2013 (x) lapw0 -p -eece Sat Nov 16 15:33:58 IRST 2013 (x) orb -up -p Sat Nov 16 15:33:58 IRST 2013 (x) orb -dn -p Sat Nov 16 15:33:59 IRST 2013 (x) mixer -eece -orb Sat Nov 16 15:33:59 IRST 2013 (x) lapw0 -p then I try to drive the orbital contributions in the magnetic moment with lapwdm program, similar to previuos calculations. So change the case.indmc as follows for orbital moment [yazdani@cm6 ]$ cat case.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 ]$ But when i open the case.scfdmup see that the portion of all orbitals is zero [yazdani@cm6 ]$ 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 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0 0.0 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 ]$ while when i grep the ORB see that orbital moment is not zero [yazdani@cm6]$ grepline :ORB001 case.scf 1 in 1 files: case.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207 [yazdani@cm6 ]$ I Is this tru to use alpha=0.1 in the case.indm? while UG says that it must be 0.2. if yes so what is the problem? if no so why I see no error durig the clculations and I
Re: [Wien] lapwdm program with B3Pw91 functional
Hi, Any value between 0 and 1 for alpha in case.ineece can be chosen. For your problem with lapwdm I don't really know, but you have to make sure that: 1) you are running the two SCF calculations with the same and proper case.indmc 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k In brief, make sure that case.indmc is always correct. F. Tran On Sat, 7 Dec 2013, Majid Yazdani wrote: Dear WIEN2k developers and users I'm studying a magnetic case by B3Pw91 hybrid functional. In the UG B3PW91 is defined as follows: B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece So I change the indxc to 18 in the case.in0 file [yazdani@cm6 ]$ cat case.in0 TOT 18 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) NR2V IFFT (R2V) 90 90 90 2.00 1 min IFFT-parameters, enhancement factor, iprint [yazdani@cm6 ]$ and at the first I use alpha=0.2 in my calculations. [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ then run the program with this command: runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is a section of the log Sat Aug 31 09:26:38 IRDT 2013 (x) lapw0 -p Sat Aug 31 09:27:58 IRDT 2013 (x) lapw1 -up -p Sat Aug 31 09:32:24 IRDT 2013 (x) lapw1 -dn -p Sat Aug 31 09:35:36 IRDT 2013 (x) lapwso -up -orb -p Sat Aug 31 09:40:09 IRDT 2013 (x) lapw2 -up -p -c -so Sat Aug 31 09:43:41 IRDT 2013 (x) sumpara -up -d Sat Aug 31 09:43:42 IRDT 2013 (x) lapw2 -dn -p -c -so Sat Aug 31 09:46:28 IRDT 2013 (x) sumpara -dn -d Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -up Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c Sat Aug 31 09:46:46 IRDT 2013 (x) sumpara -du -d Sat Aug 31 09:46:46 IRDT 2013 (x) lapw2 -c -up -so -p -eece Sat Aug 31 09:47:43 IRDT 2013 (x) sumpara -up -eece -d Sat Aug 31 09:47:43 IRDT 2013 (x) lapw2 -c -dn -so -p -eece Sat Aug 31 09:48:43 IRDT 2013 (x) sumpara -dn -eece -d Sat Aug 31 09:48:43 IRDT 2013 (x) lapw0 -p -eece Sat Aug 31 09:50:23 IRDT 2013 (x) orb -up -p Sat Aug 31 09:50:24 IRDT 2013 (x) orb -dn -p Sat Aug 31 09:50:24 IRDT 2013 (x) mixer -eece -orb after doing calculations with this alpha parameter I determine the magnetic moment and cotibution of each orbital in it. so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for spin and (l,s)-index=3 for orbital moment respectively. then run lapwdm with this command: x lapwdm -up -p -so -c after doing the lapwdm program i extract the results from case.scfdmup then in order to reduce the HF energy contribution I use alpha=0.1 in the case.ineece [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 ]$ and performed calculations with this alpha parameter runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is the log file Sat Nov 16 15:02:16 IRST 2013 (x) lapw0 -p Sat Nov 16 15:05:34 IRST 2013 (x) lapw1 -up -p Sat Nov 16 15:10:02 IRST 2013 (x) lapw1 -dn -p Sat Nov 16 15:14:28 IRST 2013 (x) lapwso -up -orb -p Sat Nov 16 15:17:38 IRST 2013 (x) lapw2 -up -p -c -so Sat Nov 16 15:20:58 IRST 2013 (x) sumpara -up -d Sat Nov 16 15:20:59 IRST 2013 (x) lapw2 -dn -p -c -so Sat Nov 16 15:24:17 IRST 2013 (x) sumpara -dn -d Sat Nov 16 15:24:18 IRST 2013 (x) lcore -up Sat Nov 16 15:24:18 IRST 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Nov 16 15:24:18 IRST 2013 (x) lapwdm -up -p -so -c Sat Nov 16 15:24:34 IRST 2013 (x) sumpara -du -d Sat Nov 16 15:24:34 IRST 2013 (x) lapw2 -c -up -so -p -eece Sat Nov 16 15:27:45 IRST 2013 (x) sumpara -up -eece -d Sat Nov 16 15:27:45 IRST 2013 (x) lapw2 -c -dn -so -p -eece Sat Nov 16 15:30:54 IRST 2013 (x) sumpara -dn -eece -d Sat Nov 16 15:30:54 IRST 2013 (x) lapw0 -p -eece Sat Nov 16 15:33:58 IRST 2013 (x) orb -up -p Sat Nov 16 15:33:58 IRST 2013 (x) orb -dn -p Sat Nov 16 15:33:59 IRST 2013 (x) mixer -eece -orb Sat Nov 16 15:33:59 IRST 2013 (x) lapw0 -p then I try to drive the orbital contributions in the magnetic moment with lapwdm program, similar to previuos calculations. So change the case.indmc as follows for orbital moment [yazdani@cm6 ]$ cat case.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 ]$ But when i open the case.scfdmup see that the portion of all orbitals is zero [yazdani@cm6 ]$ 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 L up dn total :XOP001 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0
Re: [Wien] lapwdm program with B3Pw91 functional
Dear Prof. Tran thanks for your reply 1) you are running the two SCF calculations with the same and proper case.indmc In brief, make sure that case.indmc is always correct. I checked the case.indmc. this file is same for two calculations( alpha=0.2 and alpha=0.1). [yazdani@case1]$ cat case1.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ [yazdani@cm6 case1]$ cat case1.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case1]$ [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$ 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k I run the lapwdm similar to the log file for both that is: Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c I also cheked other calculation that it's structure is different (but only in the lattice parameter namely the original structure is pressured) and see this problem again. struct file is same for both alpha=0.1 and 0.2. -- I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1 and 0.2 and see that lapwdm works very well for both alpha parameters. [yazdani@cm6 test1]$ more test1.struct TITLEs-o calc. M|| 0.00 0.00 1.00 F 1 RELA 6.70 6.70 6.70 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni NPT= 781 R0=.5 RMT= 2.35000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 16 NUMBER OF SYMMETRY OPERATIONS [yazdani@cm6 test1]$ more test1.ineece -9.0 1 emin natom 1 1 2 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ cat test1.indmc -9.0 1 1 3 0,1,2 1 3 [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ cat test1.scfdmup Spin-polarized + s-o calculation, M|| 0.000 0.000 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 :XOP 1 0 0.0 0.0 0.0 :XOP 1 1-0.00215 0.00554 0.00340 :XOP 1 2-0.01463 0.20013 0.18550 [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ grepline :ORB001 test1.scf 1 in 1 files: test1.scf::ORB001: ORBITAL MOMENT: -0.0 -0.0 0.18550 PROJECTION ON M 0.18550 [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ cd ../test2/ [yazdani@cm6 test2]$ cat test2.ineece -9.0 1 emin natom 1 1 2 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 test2]$ [yazdani@cm6 test2]$ cat test2.indmc -9.0 1 1 3 0,1,2 1 3 [yazdani@cm6 test2]$ [yazdani@cm6 test2]$ cat test2.scfdmup Spin-polarized + s-o calculation, M|| 0.000 0.000 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 :XOP 1 0 0.0 0.0 0.0 :XOP 1 1-0.00228 0.00344 0.00116 :XOP 1 2-0.01746 0.10759 0.09013 [yazdani@cm6 test2]$ [yazdani@cm6 test2]$ grepline :ORB001 test2.scf 1 in 1 files: test2.scf::ORB001: ORBITAL MOMENT: -0.0 -0.0 0.09013 PROJECTION ON M 0.09013 [yazdani@cm6 test2]$ So I'm sure that this problem is not related to the alpha parameter or lapwdm. Can this problem be related to the SCF calculations? while clculations have been done very well and I don't see any error during SCF calculations and I see the ORB when grep it. [yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1 in 1 files: case2.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207 what's your suggestion? thanks very much. M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Sat, Dec 7, 2013 at 1:35 PM, t...@theochem.tuwien.ac.at wrote: Hi, Any value between 0 and 1 for alpha in case.ineece can be chosen. For your problem with lapwdm I don't really know, but you have to make sure that: 1) you are running the two SCF calculations with the same and proper case.indmc 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k In brief, make sure that case.indmc is always correct. F. Tran On Sat, 7 Dec 2013,
Re: [Wien] lapwdm program with B3Pw91 functional
Dear Prof. Tran Thanks for your help. I have problem with the case with alpha=0.1 when I use (l,s)-index=2 to calculate the spin contribution I drive good result [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case2]$ x lapwdm -up -p -so -c [yazdani@cm6 case2]$ cat case2.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) = S(dzeta) c= 1.0 atom Lup dn total :XOP001 0 0.49010 0.0 0.49007 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 2.49998-2.49998 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ grepline :MMI001 case2.scf 1 in 1 files: case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1=0.98485 [yazdani@cm6 case2]$ but when I chenge the (l,s)-index to 3 to drive the Orb contribution [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$x lapwdm -up -p -so -c [yazdani@cm6 case2]$ cat case2.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 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0 0.0 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1 in 1 files: case2.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207 [yazdani@cm6 case2]$ So I thinks that SCF and case.indmc are true. please help me thanks M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani yk.ma...@gmail.com wrote: I'm sorry It's a mistake in writing. I also check my calculations with (l,s)-index=2 to calculate the spin contribution. the spin contribution is not zero. but the orb contribution is zero with (l,s)-index=3 On Sat, Dec 7, 2013 at 5:34 PM, t...@theochem.tuwien.ac.at wrote: case1.indmc and case2.indmc are not the same: 1 2 versus 1 3 in the 4th line. On Sat, 7 Dec 2013, Majid Yazdani wrote: Dear Prof. Tran thanks for your reply 1) you are running the two SCF calculations with the same and proper case.indmc In brief, make sure that case.indmc is always correct. I checked the case.indmc. this file is same for two calculations( alpha=0.2 and alpha=0.1). [yazdani@case1]$ cat case1.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ [yazdani@cm6 case1]$ cat case1.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case1]$ [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$ 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k I run the lapwdm similar to the log file for both that is: Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c I also cheked other calculation that it's structure is different (but only in the lattice parameter namely the original structure is pressured) and see this problem again. struct file is same for both alpha=0.1 and 0.2. -- I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1 and 0.2 and see that lapwdm works very well for both alpha parameters. [yazdani@cm6 test1]$ more test1.struct TITLEs-o calc. M|| 0.00 0.00 1.00 F1 RELA 6.70 6.70 6.70 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni NPT= 781 R0=.5 RMT= 2.35000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 16 NUMBER OF SYMMETRY OPERATIONS [yazdani@cm6 test1]$ more test1.ineece -9.0 1 emin natom
