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.
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