Maybe you forgot to add -so for the second calculation ?
Without spin.orbit, your orbital moment will always be zero (except that a
local potential
like LDA+U or EECE may introduce under certain conditions an artificial
orbital moment).
Am 08.12.2013 08:31, schrieb Majid Yazdani:
Dear Prof. Tran
Thanks for your help.
I have problem with the case with alpha=0.1
when I use (l,s)-index=2 to calculate the spin contribution I drive good result
[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 2
[yazdani@cm6 case2]$ x lapwdm -up -p -so -c
[yazdani@cm6 case2]$ cat case2.scfdmup
Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000
Calculation of , X=c*Xr(r)*Xls(l,s)
Xr(r)= I
Xls(l,s) = S(dzeta)
c= 1.0
atom Lup dn total
:XOP001 0 0.49010 0.0 0.49007 0.0
:XOP001 1 0.0 0.0 0.0 0.0
:XOP001 2 2.49998-2.49998 0.0 0.0
:XOP001 3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ grepline :MMI001 "case2.scf" 1
in 1 files:
case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1=0.98485
[yazdani@cm6 case2]$
but when I chenge the (l,s)-index to 3 to drive the Orb contribution
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 case2]$x lapwdm -up -p -so -c
[yazdani@cm6 case2]$ cat case2.scfdmup
Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000
Calculation of , X=c*Xr(r)*Xls(l,s)
Xr(r)= I
Xls(l,s) = L(dzeta)
c= 1.0
atom Lup dn total
:XOP001 0 0.0 0.0 0.0 0.0
:XOP001 1 0.0 0.0 0.0 0.0
:XOP001 2 0.0 0.0 0.0 0.0
:XOP001 3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$
[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
[yazdani@cm6 case2]$
So I thinks that SCF and case.indmc are true.
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.
On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani mailto:yk.ma...@gmail.com>> wrote:
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, mailto: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.
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