<div dir="ltr"><div><span class=""> Dear WIEN2k developers and users <br>I'm studying a magnetic case by B3Pw91 hybrid functional.<br><br>In the UG B3PW91 is defined as follows:<br>"B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece"<br>
So I change the indxc to 18 in the case.in0 file <br>[yazdani@cm6 ]$ cat case.in0<br>TOT 18 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)<br>NR2V IFFT (R2V)<br> 90 90 90 2.00 1 min IFFT-parameters, enhancement factor, iprint<br>
[yazdani@cm6 ]$ <br>and at the first I use alpha=0.2 in my calculations.<br>[yazdani@cm6 ]$ cat case.ineece <br>-9.0 2 emin natom<br>1 1 3 iatom nlorb lorb<br>2 1 3 iatom nlorb lorb<br>HYBR HYBR / EECE mode<br>
0.2 amount of exact exchange<br>[yazdani@cm6 ]$ <br>then run the program with this command:<br>runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.00001<br>this is a section of the log<br>Sat Aug 31 09:26:38 IRDT 2013> (x) lapw0 -p<br>
Sat Aug 31 09:27:58 IRDT 2013> (x) lapw1 -up -p<br>Sat Aug 31 09:32:24 IRDT 2013> (x) lapw1 -dn -p<br>Sat Aug 31 09:35:36 IRDT 2013> (x) lapwso -up -orb -p<br>Sat Aug 31 09:40:09 IRDT 2013> (x) lapw2 -up -p -c -so<br>
Sat Aug 31 09:43:41 IRDT 2013> (x) sumpara -up -d<br>Sat Aug 31 09:43:42 IRDT 2013> (x) lapw2 -dn -p -c -so<br>Sat Aug 31 09:46:28 IRDT 2013> (x) sumpara -dn -d<br>Sat Aug 31 09:46:29 IRDT 2013> (x) lcore -up<br>
Sat Aug 31 09:46:29 IRDT 2013> (x) lcore -dn<br>> (runeece_lapw) options: -so -p<br>Sat Aug 31 09:46:29 IRDT 2013> (x) lapwdm -up -p -so -c<br>Sat Aug 31 09:46:46 IRDT 2013> (x) sumpara -du -d<br>Sat Aug 31 09:46:46 IRDT 2013> (x) lapw2 -c -up -so -p -eece<br>
Sat Aug 31 09:47:43 IRDT 2013> (x) sumpara -up -eece -d<br>Sat Aug 31 09:47:43 IRDT 2013> (x) lapw2 -c -dn -so -p -eece<br>Sat Aug 31 09:48:43 IRDT 2013> (x) sumpara -dn -eece -d<br>Sat Aug 31 09:48:43 IRDT 2013> (x) lapw0 -p -eece<br>
Sat Aug 31 09:50:23 IRDT 2013> (x) orb -up -p<br>Sat Aug 31 09:50:24 IRDT 2013> (x) orb -dn -p<br>Sat Aug 31 09:50:24 IRDT 2013> (x) mixer -eece -orb<br><br>after doing calculations with this alpha parameter I determine the magnetic moment and cotibution of each orbital in it.<br>
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.<br>then run lapwdm with this command:<br> x lapwdm -up -p -so -c<br></span></div><span class="">after doing the lapwdm program i extract the results from case.scfdmup<br>
</span><div><span class=""><br>then in order to reduce the HF energy contribution I use alpha=0.1 in the case.ineece <br>[yazdani@cm6 ]$ cat case.ineece <br>-9.0 2 emin natom<br>1 1 3 iatom nlorb lorb<br>2 1 3 iatom nlorb lorb<br>
HYBR HYBR / EECE mode<br>0.1 amount of exact exchange<br>[yazdani@cm6 ]$ <br><br>and performed calculations with this alpha parameter<br>runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.00001<br> this is the log file<br>
Sat Nov 16 15:02:16 IRST 2013> (x) lapw0 -p<br>Sat Nov 16 15:05:34 IRST 2013> (x) lapw1 -up -p<br>Sat Nov 16 15:10:02 IRST 2013> (x) lapw1 -dn -p<br>Sat Nov 16 15:14:28 IRST 2013> (x) lapwso -up -orb -p<br>Sat Nov 16 15:17:38 IRST 2013> (x) lapw2 -up -p -c -so<br>
Sat Nov 16 15:20:58 IRST 2013> (x) sumpara -up -d<br>Sat Nov 16 15:20:59 IRST 2013> (x) lapw2 -dn -p -c -so<br>Sat Nov 16 15:24:17 IRST 2013> (x) sumpara -dn -d<br>Sat Nov 16 15:24:18 IRST 2013> (x) lcore -up<br>
Sat Nov 16 15:24:18 IRST 2013> (x) lcore -dn<br>> (runeece_lapw) options: -so -p<br>Sat Nov 16 15:24:18 IRST 2013> (x) lapwdm -up -p -so -c<br>Sat Nov 16 15:24:34 IRST 2013> (x) sumpara -du -d<br>Sat Nov 16 15:24:34 IRST 2013> (x) lapw2 -c -up -so -p -eece<br>
Sat Nov 16 15:27:45 IRST 2013> (x) sumpara -up -eece -d<br>Sat Nov 16 15:27:45 IRST 2013> (x) lapw2 -c -dn -so -p -eece<br>Sat Nov 16 15:30:54 IRST 2013> (x) sumpara -dn -eece -d<br>Sat Nov 16 15:30:54 IRST 2013> (x) lapw0 -p -eece<br>
Sat Nov 16 15:33:58 IRST 2013> (x) orb -up -p<br>Sat Nov 16 15:33:58 IRST 2013> (x) orb -dn -p<br>Sat Nov 16 15:33:59 IRST 2013> (x) mixer -eece -orb<br>Sat Nov 16 15:33:59 IRST 2013> (x) lapw0 -p<br> <br>then I try to drive the orbital contributions in the magnetic moment with lapwdm program, similar to previuos calculations. <br>
So change the case.indmc as follows for orbital moment<br>[yazdani@cm6 ]$ cat case.indmc<br>-9.0<br>1<br>1 4 0,1,2,3<br>1 3<br>[yazdani@cm6 ]$ <br><br> But when i open the case.scfdmup see that the portion of all orbitals is zero<br>
[yazdani@cm6 ]$ cat case.scfdmup<br> Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000<br> Calculation of <X>, X=c*Xr(r)*Xls(l,s)<br> Xr(r) = I<br> Xls(l,s) = L(dzeta)<br> c= 1.00000<br> atom L up dn total<br>
:XOP001 0 0.00000 0.00000 0.00000 0.00000<br>:XOP001 1 0.00000 0.00000 0.00000 0.00000<br>:XOP001 2 0.00000 0.00000 0.00000 0.00000<br>:XOP001 3 0.00000 0.00000 0.00000 0.00000<br>
[yazdani@cm6 ]$<br>while when i grep the ORB see that orbital moment is not zero<br>[yazdani@cm6]$ grepline :ORB001 "case.scf" 1<br>in 1 files:<br>case.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207<br>
[yazdani@cm6 ]$<br> I<br>Is this tru to use alpha=0.1 in the case.indm? while UG says that it must be 0.2.<br>if yes so what is the problem?<br>if no so why I see no error durig the clculations and I see that the eece program is work very well<br>
please help me <br>thanks<br>M. Yazdani<br><br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br><br>Majid Yazdani Kachoei,<br><br>Department of Physics, Faculty of Science,<br><br>University of Isfahan (UI), Hezar Gerib Avenue,<br>
<br>81744 Isfahan, Iran.<span></span></span></div></div>