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
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