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 > >
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