[Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

 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 at 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 at cm6 ]$
and at the first I use alpha=0.2 in my calculations.
[yazdani at 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 at 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 at 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 at 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 at cm6 ]$ cat case.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani at cm6 ]$

 But when i open the case.scfdmup see that the portion of all orbitals is
zero
[yazdani at 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 at cm6 ]$
while when i grep the ORB see that orbital moment is not zero
[yazdani at 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 at 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

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Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.
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