<pre><br>Dear wien2k user,<br><br> <br>I follow this suggestion but it doesn't work . Same thing running after<br>that programme aborted. I am waiting for your kind reply . <br><br><br><br>Thanks and Regards
<br><span class="sg"><br> swarup saha</span><br><br><br><br><br><br><br><br>Hi<br>I am not sure, but I guess that you don't need to rename the case.inorb to<br>case.inorbc. Try to run wien with case.inorb
, the case.indmc is OK!<br>Regards<br>Ricardo<br>-- <br> -------------------------------------------------------------------------<br>----- Ing. Quím. Ricardo Faccio<br><br> Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
<br> Facultad de Química, Universidad de la República<br> Av. Gral. Flores 2124, C.C. 1157<br> C.P. 11800, Montevideo, Uruguay.<br> E-mail: <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">rfaccio at fq.edu.uy
</a><br> Phone: 598 2 9241860 Int. 109<br> 598 2 9290705<br> Fax: 598 2 9241906<br> Web: <a href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</a><br><br>
><i> Dear wien2k user,<br></i>><i> I am doing calculation of FeCr2S4 structure. For<br></i>><i> lsda + u calculation i used case.indmc and case.inorbc<br></i>><i> case.indmc<br></i>
><i> -9. Emin cutoff energy<br></i>><i> 2 number of atoms for which density matrix is<br></i>><i> calculated<br></i>><i> 1 1 2 index of 1st atom, number of L's, L1
<br></i>><i> 2 1 2 dtto for 2nd atom, repeat NATOM times<br></i>><i> 0 0 r-index, (l,s)index<br></i>><i><br></i>><i><br></i>><i> case.inorbc<br></i>><i> 1 2 0 nmod, natorb, ipr
<br></i>><i> PRATT 1.0 BROYD/PRATT, mixing<br></i>><i> 1 1 2 iatom nlorb, lorb<br></i>><i> 2 1 2 iatom nlorb, lorb<br></i>><i> 1 nsic 0..AFM, 1..SIC, 2..HFM
<br></i>><i> 1.56 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and<br></i>><i> J=0<br></i>><i> 0.61 0.00 U J<br></i>><i><br></i>><i> This U and J value collected from published paper .
<br></i>><i><br></i>><i> I used<br></i>><i> nohup runsp_lapw -dm -orb -p -I -i 60 -cc 0.0000001 & also<br></i>><i> nohup runsp_lapw -orb -p -I -i 60 -cc 0.0000001 &<br></i>>><i> (init_lapw) options:
<br></i>><i> Sun Jun 17 22:36:24 IST 2007> (x) nn -f FeCr2S4<br></i>><i> Sun Jun 17 22:36:25 IST 2007> (x) nn<br></i>><i> Sun Jun 17 22:36:30 IST 2007> (x) sgroup<br></i>><i> Sun Jun 17 22:36:34 IST 2007> (x) symmetry
<br></i>><i> Sun Jun 17 22:36:38 IST 2007> (x) lstart<br></i>><i> Sun Jun 17 22:36:56 IST 2007> (x) kgen<br></i>><i> Sun Jun 17 22:37:04 IST 2007> (x) dstart<br></i>><i> Sun Jun 17 22:37:09 IST 2007> (x) dstart -up
<br></i>><i> Sun Jun 17 22:37:12 IST 2007> (x) dstart -dn<br></i>>><i> (runsp_lapw) options: -orb -p -I -i 60 -cc 0.0000001<br></i>><i> Sun Jun 17 22:38:33 IST 2007> (x) lapw0 -p<br></i>><i> Sun Jun 17 22:38:38 IST 2007> (x) lapw1 -up -p -orb
<br></i>><i> Sun Jun 17 22:44:57 IST 2007> (x) lapw1 -dn -p -orb<br></i>><i> Sun Jun 17 22:51:14 IST 2007> (x) lapw2 -up -p<br></i>><i> Sun Jun 17 22:52:17 IST 2007> (x) sumpara -up -d<br></i>><i> Sun Jun 17 22:52:17 IST 2007> (x) sumpara_vresp -up -d
<br></i>><i> Sun Jun 17 22:52:17 IST 2007> (x) lapw2 -dn -p<br></i>><i> Sun Jun 17 22:53:15 IST 2007> (x) sumpara -dn -d<br></i>><i> Sun Jun 17 22:53:15 IST 2007> (x) sumpara_vresp -dn -d<br></i>><i><br>
</i>><i> after this uporb.error files write 'Error in Vorb' and aborted the job.<br></i>><i> I dont understand what it means and does not figure out what is the<br></i>><i> problem.<br></i>><i> Can anybody help me to solve this problem.
<br></i>><i><br></i>><i> Thanks and Regards,<br></i>><i><br></i>><i><br></i>><i> Swarup Saha</i></pre>