[Wien] lapwdm program with B3Pw91 functional
Majid Yazdani
yk.majid at gmail.com
Sun Dec 8 03:27:38 CET 2013
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.
>>
>>
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>>
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