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= 1.00000 atom L up dn total :XOP001 0 0.49010 0.00000 0.49007 0.00000 :XOP001 1 0.00000 0.00000 0.00000 0.00000 :XOP001 2 2.49998 -2.49998 0.00000 0.00000 :XOP001 3 0.00000 0.00000 0.00000 0.00000 [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= 1.00000 atom L up dn total :XOP001 0 0.00000 0.00000 0.00000 0.00000 :XOP001 1 0.00000 0.00000 0.00000 0.00000 :XOP001 2 0.00000 0.00000 0.00000 0.00000 :XOP001 3 0.00000 0.00000 0.00000 0.00000 [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 >>> TITLE s-o calc. M|| 0.00 0.00 >>> 1.00 >>> F 1 >>> >>> RELA >>> >>> 6.700000 6.700000 6.700000 90.000000 90.000000 >>> 90.000000 >>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 >>> MULT= 1 ISPLIT=-2 >>> Ni NPT= 781 R0=.000050000 RMT= 2.35000 Z: >>> 28.00000 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> 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= 1.00000 >>> atom L up dn total >>> :XOP 1 0 0.00000 0.00000 0.00000 >>> :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: -0.00000 -0.00000 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= 1.00000 >>> atom L up dn total >>> :XOP 1 0 0.00000 0.00000 0.00000 >>> :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: -0.00000 -0.00000 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, 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 0.00001 >>> 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 0.00001 >>> 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= 1.00000 >>> atom L up dn total >>> :XOP001 0 0.00000 0.00000 0.00000 0.00000 >>> :XOP001 1 0.00000 0.00000 0.00000 0.00000 >>> :XOP001 2 0.00000 0.00000 0.00000 0.00000 >>> :XOP001 3 0.00000 0.00000 0.00000 0.00000 >>> [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 see >>> that the eece program is work very well >>> 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. >>> >>> >>> _______________________________________________ >>> 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 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