Dear Wien2k users and Dr. Gerhard,<div><br></div><div>Thank you for your quick reply, </div><div>I have followed all the steps of initso_lapw and than run_lapw -so</div><div>I got convergence without any error.</div><div><br>
</div><div>Than I have followed the steps using w2web for energy bands.</div><div><br></div><div>Is it the correct way to include SO in calculation?</div><div><br></div><div>Thank you in advance.<br><div><br><div class="gmail_quote">
On Mon, Aug 8, 2011 at 11:11 PM, Gerhard Fecher <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
did you do all steps from w2web ?<br>
<br>
seems you did not call lapwso<br>
<br>
my suggestion use w2web and follow it strictly<br>
<br>
Ciao<br>
Gerhard<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;alpa dashora [<a href="mailto:dashoralpa@gmail.com">dashoralpa@gmail.com</a>]<br>
Gesendet: Dienstag, 9. August 2011 07:28<br>
Bis: <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
Betreff: [Wien] Fwd: Energy bands with SO<br>
<div><div></div><div class="h5"><br>
Dear Wien2k Users,<br>
<br>
I am trying to perform the band structure calculation of LiAuSe with and without spin orbital coupling. I have included spin orbital coupling for Au and Se atoms in case.inso and case.inorb files. I got the convergence. The total energy reduces after SO.<br>
Without SO: Total Energy= -85935.836283 Ry<br>
With SO: Total Energy=-85935.864070 Ry<br>
The energy bands for LiAuSe with SO, does not change.<br>
<br>
After convergence, I have followed the following steps:<br>
<br>
X lapw1 –band –orb<br>
X spaghetti –so<br>
<br>
The energy bands are similar to without SO energy bands. I am unable to reproduce the published results (PRL 106, 156402 (2011)).<br>
<br>
I am also inclosing herewith the case.struct and case.scf files. The structure of other input files are as follows:<br>
<br>
Case.in1<br>
WFFIL (WFPRI, SUPWF)<br>
<br>
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>
<br>
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
<br>
0 0.30 0.000 CONT 1<br>
<br>
0 -3.49 0.005 STOP 1<br>
<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
<br>
1 0.30 0.000 CONT 1<br>
<br>
1 -3.77 0.005 STOP 1<br>
<br>
2 0.30 0.010 CONT 1<br>
<br>
0 0.30 0.000 CONT 1<br>
<br>
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
<br>
2 0.30 0.000 CONT 1<br>
<br>
2 -3.57 0.005 STOP 1<br>
<br>
0 -1.01 0.010 CONT 1<br>
<br>
0 0.30 0.000 CONT 1<br>
<br>
1 0.30 0.000 CONT 1<br>
<br>
K-VECTORS FROM UNIT:4 -9.0 2.0 emin/emax window<br>
<br>
Case.inso<br>
<br>
<br>
WFFIL<br>
<br>
4 1 0 llmax,ipr,kpot<br>
<br>
-10.0000 1.50000 emin,emax (output energy window)<br>
<br>
0. 0. 1. direction of magnetization (lattice vectors)<br>
<br>
2 number of atoms for which RLO is added<br>
<br>
2 -3.77 0.005 STOP tom number,e-lo,de (case.in1), repeat NX times<br>
<br>
3 0.30 0.000 CONT<br>
<br>
1 1 number of atoms for which SO is switch off; atoms<br>
<br>
Case.inorb:<br>
<br>
<br>
1 2 1 nmod, natorb, ipr<br>
<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
<br>
2 1 1 iatom nlorb, lorb<br>
<br>
3 1 1 iatom nlorb, lorb<br>
<br>
1 nsic 0..AFM, 1..SIC, 2..HFM<br>
<br>
0.50 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
<br>
0.5 0.00<br>
<br>
Please suggest me the correct steps to reproduce the published results.<br>
<br>
Thank you in advance,<br>
--<br>
Alpa Dashora<br>
<br>
<br>
<br>
</div></div>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote></div><br><br clear="all"><br>-- <br>Alpa Dashora<br>
</div></div>