<div dir="ltr">Hi Plucinski,,<br><br>you set nmod to 0 for correlation.St it to 1.<br>========================<br>case.inorb<br>
1 1 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 1 2 iatom nlorb, lorb<br>
0 nsic 0..AFM, 1..SIC, 2..HFM<br>
0.15 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
========================================================<br><br>O A Yassin<br>----------------<br><br><div class="gmail_quote">2010/6/22 Lukasz Plucinski <span dir="ltr"><<a href="mailto:pluto@physics.ucdavis.edu">pluto@physics.ucdavis.edu</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Wien experts, se<br>
<br>
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.<br>
<br>
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.<br>
<br>
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.<br>
<br>
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 ?<br>
<br>
Here are me input files (case.struct file attached):<br>
<br>
<br>
case.indm<br>
-9. Emin cutoff energy<br>
1 number of atoms for which density matrix is calculated<br>
1 1 2 index of 1st atom, number of L's, L1<br>
0 0 r-index, (l,s)index <br>
<br>
I would appreciate some hint, so tomorrow I could continue with some fresh ideas :)<br>
<br>
Regards,<br><font color="#888888">
Lukasz<br>
</font><br>LSMO<br>
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m<br>
MODE OF CALC=RELA unit=ang<br>
7.332140 7.332140 7.332140 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 2<br>
Mn1 NPT= 781 R0=0.00010000 RMT= 1.9300 Z: 25.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
MULT= 3 ISPLIT=-2<br>
-2: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
-2: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
O 1 NPT= 781 R0=0.00010000 RMT= 1.7100 Z: 8.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
0.0000000 1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM 3: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
MULT= 1 ISPLIT= 2<br>
La1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 56.7<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
48 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
2<br>
-1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
3<br>
1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
4<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
5<br>
0 0 1 0.00000000<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
6<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
7<br>
0 0-1 0.00000000<br>
1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
8<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
9<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
-1 0 0 0.00000000<br>
10<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
11<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
1 0 0 0.00000000<br>
12<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
13<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
14<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
15<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
16<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
0-1 0 0.00000000<br>
17<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
18<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
19<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0 1 0 0.00000000<br>
20<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
21<br>
0 0 1 0.00000000<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
22<br>
0 0-1 0.00000000<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
23<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
24<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
25<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
26<br>
1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
27<br>
-1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
28<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
29<br>
0 0-1 0.00000000<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
30<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
31<br>
0 0 1 0.00000000<br>
-1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
32<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
33<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
1 0 0 0.00000000<br>
34<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
35<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
-1 0 0 0.00000000<br>
36<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
37<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
38<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
39<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
40<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0 1 0 0.00000000<br>
41<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
42<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
43<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
0-1 0 0.00000000<br>
44<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
45<br>
0 0-1 0.00000000<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
46<br>
0 0 1 0.00000000<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
47<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
48<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Prof Dr Osama Ali Yassin<br>Professor of Solid State Physics and ICTP regular associate<br>Department of Physics, Faculty of Science<br>Taibah University<br>Almadeenah Almonawarh<br>
K. of Saudi Arabia<br>
</div>