[Wien] lapwdm program with B3Pw91 functional
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Sat Dec 7 15:04:23 CET 2013
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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