[Wien] lapwdm program with B3Pw91 functional
Majid Yazdani
yk.majid at gmail.com
Sat Dec 7 13:46:55 CET 2013
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 at 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 at cm6 ]$
[yazdani at cm6 case1]$ cat case1.indmc
-9.0
1
1 4 0,1,2,3
1 2
[yazdani at cm6 case1]$
[yazdani at 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 at cm6 case2]$
[yazdani at cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani at 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.
------------------------------------------------------------------
I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1
and 0.2
and see that lapwdm works very well for both alpha parameters.
[yazdani at cm6 test1]$ more test1.struct
TITLE s-o calc. M|| 0.00 0.00
1.00
F
1
RELA
6.700000 6.700000 6.700000 90.000000 90.000000
90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ni NPT= 781 R0=.000050000 RMT= 2.35000 Z:
28.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
[yazdani at cm6 test1]$ more test1.ineece
-9.0 1 emin natom
1 1 2 iatom nlorb lorb
HYBR HYBR / EECE mode
0.2 amount of exact exchange
[yazdani at cm6 test1]$
[yazdani at cm6 test1]$ cat test1.indmc
-9.0
1
1 3 0,1,2
1 3
[yazdani at cm6 test1]$
[yazdani at cm6 test1]$ cat test1.scfdmup
Spin-polarized + s-o calculation, M|| 0.000 0.000 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
:XOP 1 0 0.00000 0.00000 0.00000
:XOP 1 1 -0.00215 0.00554 0.00340
:XOP 1 2 -0.01463 0.20013 0.18550
[yazdani at cm6 test1]$
[yazdani at cm6 test1]$ grepline :ORB001 "test1.scf" 1
in 1 files:
test1.scf::ORB001: ORBITAL MOMENT: -0.00000 -0.00000 0.18550 PROJECTION
ON M 0.18550
[yazdani at cm6 test1]$
[yazdani at cm6 test1]$ cd ../test2/
[yazdani at cm6 test2]$ cat test2.ineece
-9.0 1 emin natom
1 1 2 iatom nlorb lorb
HYBR HYBR / EECE mode
0.1 amount of exact exchange
[yazdani at cm6 test2]$
[yazdani at cm6 test2]$ cat test2.indmc
-9.0
1
1 3 0,1,2
1 3
[yazdani at cm6 test2]$
[yazdani at cm6 test2]$ cat test2.scfdmup
Spin-polarized + s-o calculation, M|| 0.000 0.000 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
:XOP 1 0 0.00000 0.00000 0.00000
:XOP 1 1 -0.00228 0.00344 0.00116
:XOP 1 2 -0.01746 0.10759 0.09013
[yazdani at cm6 test2]$
[yazdani at cm6 test2]$ grepline :ORB001 "test2.scf" 1
in 1 files:
test2.scf::ORB001: ORBITAL MOMENT: -0.00000 -0.00000 0.09013 PROJECTION
ON M 0.09013
[yazdani at cm6 test2]$
So I'm sure that this problem is not related to the alpha parameter or
lapwdm.
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 ORB when grep it.
[yazdani at 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
what's your suggestion?
thanks very much.
M. Yazdani
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Majid Yazdani Kachoei,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
On Sat, Dec 7, 2013 at 1:35 PM, <tran at theochem.tuwien.ac.at> wrote:
> Hi,
>
> Any value between 0 and 1 for alpha in case.ineece can be chosen.
> For your problem with lapwdm I don't really know, but you have to make
> sure that:
> 1) you are running the two SCF calculations with the same and proper
> case.indmc
> 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
>
> In brief, make sure that case.indmc is always correct.
>
> F. Tran
>
>
> On Sat, 7 Dec 2013, Majid Yazdani wrote:
>
> 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
>>
>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>> Majid Yazdani Kachoei,
>>
>> Department of Physics, Faculty of Science,
>>
>> University of Isfahan (UI), Hezar Gerib Avenue,
>>
>> 81744 Isfahan, Iran.
>>
>>
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