[Wien] Fwd: 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


---------- Forwarded message ----------
From: Ricardo Faccio <rfaccio at fq.edu.uy>
Date: Jun 18, 2007 3:01 AM
Subject: Re: [Wien] Problem when running LSDA + U
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

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
  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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


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