Dear Prof. Blaha,<br> Many thanks for your kind concern over the problem of SOC and solving it out. Does it mean that on wien2k 11.1 version, there are some problems on initso_lapw and make_inso_lapw files. I have used the files sent by you and it works well with. Scf cycle is running smoothly now.<br>
By the way (if you find time), few questions are appended below:<br>(i) Do we need to carryout LDA+U calculation in non-spin polarized case for SOC calculations? If so, why?<br>(ii) While performing the spin-polarized LDA+U+SO calculations of any material, you need to perform save_lapw (eg. naio_scf.scf) which generates new scf and struct files. Now, with this saved files, when we perform the DOS calculation through interface, both spin-up and spin-down are shown. In this context, does DOS uses new structure or scf files from LDA+U+SO calculations. <br>
Thank you once again.<br>Best wishes<br>M. P. Ghimire<br><div class="gmail_quote">2012/3/13 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I've checked initso_lapw with this struct file and found several problems<br>
in the current version, which lead to the reported problems.<br>
<br>
Please find new initso_lapw and make_inso_lapw scripts, which should go into<br>
$WIENROOT.<div><br>
<br>
<br>
Am 12.03.2012 06:47, schrieb Madhav Ghimire:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien users,<br>
I have one system with eight atoms. For this, I intend to run spin-orbit coupling to the total atoms present in it. When I chose the default values in *case.inso* for<div><br>
selecting all atoms then it gives the data as appended below<br>
WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of magnetization)<br>
14 number of atoms with RLO<br>
1 -1.80 0.002 CONT atom-number, E-param for RLO<br>
2 -1.80 0.002 CONT atom-number, E-param for RLO<br>
3 -1.80 0.002 CONT atom-number, E-param for RLO<br>
4 -3.45 0.001 STOP atom-number, E-param for RLO<br>
5 -3.45 0.001 STOP atom-number, E-param for RLO<br>
6 0.30 0.000 CONT atom-number, E-param for RLO<br>
6 0.30 0.000 CONT atom-number, E-param for RLO<br>
6 0.30 0.000 CONT atom-number, E-param for RLO<br>
0 7 8 number of atoms without SO, atomnumbers<br></div>
*Now instead of total atom=8, it shows 14 with RLO and rather than having 7 and 8 atoms **in 12 and 13th row**it shows 6 atoms.<div><br>
Similarly, for the 2nd and 3rd column of 14th row, 7 and 8 is shown which in my opinion should be zero because all the atoms are selected with SO.<br>
</div></blockquote>
<br><div><div>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>M. P. Ghimire<br><br>