[Wien] lapwdm program with B3Pw91 functional

Peter Blaha pblaha at theochem.tuwien.ac.at
Sun Dec 8 17:26:50 CET 2013


Maybe you forgot to add   -so  for the second calculation ?

Without spin.orbit, your orbital moment will always be zero (except that a local potential
like LDA+U or EECE may introduce under certain conditions an artificial
orbital moment).

Am 08.12.2013 08:31, schrieb Majid Yazdani:
> 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 <mailto: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 <mailto: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 <mailto: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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------


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