[Wien] LSMO GGA+U
Osama Yassin
oyassin63 at gmail.com
Wed Jun 23 12:00:57 CEST 2010
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>
> 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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