[Wien] Same problem when running LSDA + U

[swarup saha]

Dear wien2k user,


I follow this suggestion but it doesn't work . Same thing running after
that programme aborted.  I am waiting for your kind reply .



Thanks and Regards

                    swarup saha







Hi
I am not sure, but I guess that you don't need to rename the case.inorb to
case.inorbc. Try to run wien with case.inorb, the case.indmc is OK!
Regards
Ricardo
-- 
  -------------------------------------------------------------------------
-----   Ing. Quím. Ricardo Faccio

  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
  Phone: 598 2 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm

>* Dear wien2k user,
*>*                           I am doing calculation of FeCr2S4 structure. For
*>* lsda + u calculation i used  case.indmc  and  case.inorbc
*>* case.indmc
*>*  -9.                      Emin cutoff energy
*>*  2                       number of atoms for which density matrix is
*>* calculated
*>*  1  1  2      index of 1st atom, number of L's, L1
*>*  2  1  2      dtto for 2nd atom, repeat NATOM times
*>*  0 0           r-index, (l,s)index
*>*
*>*
*>* case.inorbc
*>*  1  2  0                     nmod, natorb, ipr
*>* PRATT  1.0                    BROYD/PRATT, mixing
*>*   1 1 2                          iatom nlorb, lorb
*>*   2 1 2                          iatom nlorb, lorb
*>*   1                              nsic 0..AFM, 1..SIC, 2..HFM
*>*    1.56 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
*>* J=0
*>*    0.61 0.00        U J
*>*
*>* This U and J value collected  from   published  paper  .
*>*
*>* I used
*>* nohup runsp_lapw -dm -orb -p -I -i 60 -cc 0.0000001 &  also
*>* nohup runsp_lapw -orb -p -I -i 60 -cc 0.0000001 &
*>>*   (init_lapw) options:
*>* Sun Jun 17 22:36:24 IST 2007> (x) nn -f FeCr2S4
*>* Sun Jun 17 22:36:25 IST 2007> (x) nn
*>* Sun Jun 17 22:36:30 IST 2007> (x) sgroup
*>* Sun Jun 17 22:36:34 IST 2007> (x) symmetry
*>* Sun Jun 17 22:36:38 IST 2007> (x) lstart
*>* Sun Jun 17 22:36:56 IST 2007> (x) kgen
*>* Sun Jun 17 22:37:04 IST 2007> (x) dstart
*>* Sun Jun 17 22:37:09 IST 2007> (x) dstart -up
*>* Sun Jun 17 22:37:12 IST 2007> (x) dstart -dn
*>>*   (runsp_lapw) options: -orb -p -I -i 60 -cc 0.0000001
*>* Sun Jun 17 22:38:33 IST 2007> (x) lapw0 -p
*>* Sun Jun 17 22:38:38 IST 2007> (x) lapw1 -up -p -orb
*>* Sun Jun 17 22:44:57 IST 2007> (x) lapw1 -dn -p -orb
*>* Sun Jun 17 22:51:14 IST 2007> (x) lapw2 -up -p
*>* Sun Jun 17 22:52:17 IST 2007> (x) sumpara -up -d
*>* Sun Jun 17 22:52:17 IST 2007> (x) sumpara_vresp -up -d
*>* Sun Jun 17 22:52:17 IST 2007> (x) lapw2 -dn -p
*>* Sun Jun 17 22:53:15 IST 2007> (x) sumpara -dn -d
*>* Sun Jun 17 22:53:15 IST 2007> (x) sumpara_vresp -dn -d
*>*
*>* after this  uporb.error files write 'Error in Vorb'  and  aborted the job.
*>*   I dont understand what it means and does not figure out what is the
*>* problem.
*>*   Can anybody help me to solve this problem.
*>*
*>* Thanks and Regards,
*>*
*>*
*>*                                  Swarup Saha*
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