[Wien] lapwdm program with B3Pw91 functional
Majid Yazdani
yk.majid at gmail.com
Sun Dec 8 08:31:10 CET 2013
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 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 2
[yazdani at cm6 case2]$ x lapwdm -up -p -so -c
[yazdani at cm6 case2]$ cat case2.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) = S(dzeta)
c= 1.00000
atom L up dn total
:XOP001 0 0.49010 0.00000 0.49007 0.00000
:XOP001 1 0.00000 0.00000 0.00000 0.00000
:XOP001 2 2.49998 -2.49998 0.00000 0.00000
:XOP001 3 0.00000 0.00000 0.00000 0.00000
[yazdani at cm6 case2]$
[yazdani at cm6 case2]$ grepline :MMI001 "case2.scf" 1
in 1 files:
case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.98485
[yazdani at cm6 case2]$
but when I chenge the (l,s)-index to 3 to drive the Orb contribution
[yazdani at cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani at cm6 case2]$x lapwdm -up -p -so -c
[yazdani at cm6 case2]$ cat case2.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 case2]$
[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
[yazdani at 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 <yk.majid at 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, <tran at 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 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.
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>
>>>
>>>
>>>
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>
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