[Wien] LSMO GGA+U
Lukasz Plucinski
pluto at physics.ucdavis.edu
Wed Jun 23 18:10:25 CEST 2010
Dear Prof. Yassin, and WIEN experts,
I guess you mean I should change "nsic" from "0" to "1". Actually I
realized this already yesterday, and it makes my band structure more
similar to Chikamatsu et al., however, there are still clear differences
mainly in the oxygen derived bands.
Does it make sense at all to switch on "+U" for oxygen and La in the
case of cubic LSMO ?
Regards,
Lukasz
Osama Yassin wrote:
> Hi Plucinski,,
>
> you set nmod to 0 for correlation.St it to 1.
> ========================
> case.inorb
> 1 1 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 1 1 2 iatom nlorb, lorb
> 0 nsic 0..AFM, 1..SIC, 2..HFM
> 0.15 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
> ========================================================
>
> O A Yassin
> ----------------
>
> 2010/6/22 Lukasz Plucinski <pluto at physics.ucdavis.edu
> <mailto:pluto at physics.ucdavis.edu>>
>
> Dear Wien experts, se
>
> I am trying to do my first "+U" calculation on the example of
> LSMO. I did regular GGA calculation few weeks ago with all
> parameters default, only 8 Ry cutoff and 0.05 mixing. The
> comparison of other published results is very good.
>
> Today I tried to do GGA+U. After correcting simple mistakes (e.g.
> giving U in eV instead of Ry) I guess I am more or less ok now,
> however, I am still very far from the result of Fig. 2 from
> Chikamatsu et al. PRB73 195195 (2006), actually my band structure
> still looks almost like regular GGA, similar to Kotani J. Phys.:
> Condens. Matter 21 (2009) 266002.
>
> I use w2web. I am doing regular initialization but with 8 Ry
> cutoff, and 0.05 mixing, then I also initialize for
> spin-polarized. When starting SCF cycle I am aksed for inorb and
> indm files, then I run SCF with "spin-polarized" and "Orbital pot
> LDU+U" checked. Then I do Tasks/Bandstructure and follow there,
> -orb switches are already there.
>
> At the moment I am trying to switch "+U" of 2eV (0.15 Ry) only for
> d orbitals of Mn -- maybe this is my mistake ?
>
> Here are me input files (case.struct file attached):
>
>
> case.indm
> -9. Emin cutoff energy
> 1 number of atoms for which density matrix
> is calculated
> 1 1 2 index of 1st atom, number of L's, L1
> 0 0 r-index, (l,s)index
>
> I would appreciate some hint, so tomorrow I could continue with
> some fresh ideas :)
>
> Regards,
> Lukasz
>
> LSMO
> P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
> MODE OF CALC=RELA unit=ang
> 7.332140 7.332140 7.332140 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Mn1 NPT= 781 R0=0.00010000 RMT= 1.9300 Z: 25.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 3 ISPLIT=-2
> -2: X=0.00000000 Y=0.50000000 Z=0.00000000
> -2: X=0.00000000 Y=0.00000000 Z=0.50000000
> O 1 NPT= 781 R0=0.00010000 RMT= 1.7100 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> ATOM 3: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 2
> La1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 56.7
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 3
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 4
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 5
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 6
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 7
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 8
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 9
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 10
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 11
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 12
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 13
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 14
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 15
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 16
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> 17
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 18
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 19
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> 20
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 21
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 22
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 23
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 24
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 25
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 26
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 27
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 28
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 29
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 30
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 31
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 32
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 33
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 34
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 35
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 36
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 37
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 38
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 39
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 40
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> 41
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 42
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 43
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> 44
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 45
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 46
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 47
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 48
>
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>
>
>
> --
> Prof Dr Osama Ali Yassin
> Professor of Solid State Physics and ICTP regular associate
> Department of Physics, Faculty of Science
> Taibah University
> Almadeenah Almonawarh
> K. of Saudi Arabia
> ------------------------------------------------------------------------
>
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