<div dir="ltr"><div>I'm sorry<br></div><div>It's a mistake in writing.<br></div><div>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<br>
<br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Dec 7, 2013 at 5:34 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">case1.indmc and case2.indmc are not the same: "1 2" versus "1 3" in the<br>
4th line.<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Sat, 7 Dec 2013, Majid Yazdani wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof. Tran<br>
thanks for your reply<br>
> 1) you are running the two SCF calculations with the same and proper<br>
case.indmc<br>
> In brief, make sure that case.indmc is always correct.<br>
I checked the case.indmc. this file is same for two calculations( alpha=0.2 and alpha=0.1).<br>
[yazdani@case1]$ cat case1.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 ]$<br>
[yazdani@cm6 case1]$ cat case1.indmc<br>
-9.0<br>
1<br>
1 4 0,1,2,3<br>
1 2<br>
[yazdani@cm6 case1]$<br>
[yazdani@cm6 case2]$ cat case2.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 case2]$<br>
[yazdani@cm6 case2]$ cat case2.indmc<br>
-9.0<br>
1<br>
1 4 0,1,2,3<br>
1 3<br>
[yazdani@cm6 case2]$<br>
> 2) you modified case.indmc and not case.indm since apparently your<br>
calculation is complex (-c), which means that this is case.indmc<br>
which is read by WIEN2k<br>
I run the lapwdm similar to the log file for both<br>
that is:<br>
Sat Aug 31 09:46:29 IRDT 2013> (x) lapwdm -up -p -so -c<br>
<br>
<br>
<br>
I also cheked other calculation that it's structure is different (but only in the lattice parameter namely the original structure is pressured) and see this<br>
problem again.<br>
<br>
struct file is same for both alpha=0.1 and 0.2.<br>
<br>
------------------------------<u></u>------------------------------<u></u>------<br>
I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1 and 0.2<br>
and see that lapwdm works very well for both alpha parameters.<br>
[yazdani@cm6 test1]$ more test1.struct<br>
TITLE <u></u> s-o calc. M|| 0.00 0.00 1.00 <br>
F 1 <u></u> <br>
RELA <u></u> <u></u> <br>
6.700000 6.700000 6.700000 90.000000 90.000000 90.000000 <br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT=-2<br>
Ni NPT= 781 R0=.000050000 RMT= 2.35000 Z: 28.00000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
16 NUMBER OF SYMMETRY OPERATIONS<br>
[yazdani@cm6 test1]$ more test1.ineece<br>
-9.0 1 emin natom<br>
1 1 2 iatom nlorb lorb<br>
HYBR HYBR / EECE mode<br>
0.2 amount of exact exchange<br>
[yazdani@cm6 test1]$<br>
[yazdani@cm6 test1]$ cat test1.indmc<br>
-9.0<br>
1<br>
1 3 0,1,2<br>
1 3<br>
[yazdani@cm6 test1]$<br>
[yazdani@cm6 test1]$ cat test1.scfdmup<br>
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000<br>
Calculation of <X>, X=c*Xr(r)*Xls(l,s)<br>
Xr(r) = I <u></u> <br>
Xls(l,s) = L(dzeta) <u></u> <u></u> <br>
c= 1.00000<br>
atom L up dn total<br>
:XOP 1 0 0.00000 0.00000 0.00000<br>
:XOP 1 1 -0.00215 0.00554 0.00340<br>
:XOP 1 2 -0.01463 0.20013 0.18550<br>
[yazdani@cm6 test1]$<br>
[yazdani@cm6 test1]$ grepline :ORB001 "test1.scf" 1<br>
in 1 files:<br>
test1.scf::ORB001: ORBITAL MOMENT: -0.00000 -0.00000 0.18550 PROJECTION ON M 0.18550<br>
[yazdani@cm6 test1]$<br>
[yazdani@cm6 test1]$ cd ../test2/<br>
[yazdani@cm6 test2]$ cat test2.ineece<br>
-9.0 1 emin natom<br>
1 1 2 iatom nlorb lorb<br>
HYBR HYBR / EECE mode<br>
0.1 amount of exact exchange<br>
[yazdani@cm6 test2]$<br>
[yazdani@cm6 test2]$ cat test2.indmc<br>
-9.0<br>
1<br>
1 3 0,1,2<br>
1 3<br>
[yazdani@cm6 test2]$<br>
[yazdani@cm6 test2]$ cat test2.scfdmup<br>
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000<br>
Calculation of <X>, X=c*Xr(r)*Xls(l,s)<br>
Xr(r) = I <u></u> <br>
Xls(l,s) = L(dzeta) <u></u> <u></u> <br>
c= 1.00000<br>
atom L up dn total<br>
:XOP 1 0 0.00000 0.00000 0.00000<br>
:XOP 1 1 -0.00228 0.00344 0.00116<br>
:XOP 1 2 -0.01746 0.10759 0.09013<br>
[yazdani@cm6 test2]$<br>
[yazdani@cm6 test2]$ grepline :ORB001 "test2.scf" 1<br>
in 1 files:<br>
test2.scf::ORB001: ORBITAL MOMENT: -0.00000 -0.00000 0.09013 PROJECTION ON M 0.09013<br>
[yazdani@cm6 test2]$<br>
So I'm sure that this problem is not related to the alpha parameter or lapwdm.<br>
Can this problem be related to the SCF calculations? while clculations have been done very well and I don't see any error during SCF calculations and I see the<br>
ORB when grep it.<br>
[yazdani@cm6 case2]$ grepline :ORB001 "case2.scf" 1<br>
in 1 files:<br>
case2.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207<br>
what's your suggestion?<br>
thanks very much.<br>
M. Yazdani<br>
<br>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_<u></u>/_/_/_/_/_/_/_/_/_/_/<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.<br>
<br>
<br>
On Sat, Dec 7, 2013 at 1:35 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
Hi,<br>
<br>
Any value between 0 and 1 for alpha in case.ineece can be chosen.<br>
For your problem with lapwdm I don't really know, but you have to make<br>
sure that:<br>
1) you are running the two SCF calculations with the same and proper<br>
case.indmc<br>
2) you modified case.indmc and not case.indm since apparently your<br>
calculation is complex (-c), which means that this is case.indmc<br>
which is read by WIEN2k<br>
<br>
In brief, make sure that case.indmc is always correct.<br>
<br>
F. Tran<br>
<br>
On Sat, 7 Dec 2013, Majid Yazdani wrote:<br>
<br>
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 ]$<br>
then run the program with this command:<br>
runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.00001<br>
this is a section of the log<br>
Sat Aug 31 09:26:38 IRDT 2013> (x) lapw0 -p<br>
Sat Aug 31 09:27:58 IRDT 2013> (x) lapw1 -up -p<br>
Sat Aug 31 09:32:24 IRDT 2013> (x) lapw1 -dn -p<br>
Sat Aug 31 09:35:36 IRDT 2013> (x) lapwso -up -orb -p<br>
Sat Aug 31 09:40:09 IRDT 2013> (x) lapw2 -up -p -c -so<br>
Sat Aug 31 09:43:41 IRDT 2013> (x) sumpara -up -d<br>
Sat Aug 31 09:43:42 IRDT 2013> (x) lapw2 -dn -p -c -so<br>
Sat Aug 31 09:46:28 IRDT 2013> (x) sumpara -dn -d<br>
Sat Aug 31 09:46:29 IRDT 2013> (x) lcore -up<br>
Sat Aug 31 09:46:29 IRDT 2013> (x) lcore -dn<br>
> (runeece_lapw) options: -so -p<br>
Sat Aug 31 09:46:29 IRDT 2013> (x) lapwdm -up -p -so -c<br>
Sat Aug 31 09:46:46 IRDT 2013> (x) sumpara -du -d<br>
Sat Aug 31 09:46:46 IRDT 2013> (x) lapw2 -c -up -so -p -eece<br>
Sat Aug 31 09:47:43 IRDT 2013> (x) sumpara -up -eece -d<br>
Sat Aug 31 09:47:43 IRDT 2013> (x) lapw2 -c -dn -so -p -eece<br>
Sat Aug 31 09:48:43 IRDT 2013> (x) sumpara -dn -eece -d<br>
Sat Aug 31 09:48:43 IRDT 2013> (x) lapw0 -p -eece<br>
Sat Aug 31 09:50:23 IRDT 2013> (x) orb -up -p<br>
Sat Aug 31 09:50:24 IRDT 2013> (x) orb -dn -p<br>
Sat Aug 31 09:50:24 IRDT 2013> (x) mixer -eece -orb<br>
<br>
after doing calculations with this alpha parameter I determine the magnetic moment and cotibution of each orbital in it.<br>
so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for spin and (l,s)-index=3 for orbital moment respectively.<br>
then run lapwdm with this command:<br>
x lapwdm -up -p -so -c<br>
after doing the lapwdm program i extract the results from case.scfdmup<br>
<br>
then in order to reduce the HF energy contribution I use alpha=0.1 in the case.ineece<br>
[yazdani@cm6 ]$ 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>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_<u></u>/_/_/_/_/_/_/_/_/_/_/<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.<br>
<br>
<br>
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</blockquote>
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