[Wien] Fwd: Problem when running LSDA + U

[swarup saha]

Dear wien2k user,
                          I used also case.indm case.inorb . But it not work
. Programme again aborted. I used all possible way but its not work . Tell
me what are the steps for running LSDA + U.  It will be helpful  for  me
whether  i  mistake  any  step  . Then  recheck my calculation.

 swarup


---------- Forwarded message ----------
From: Souraya GOUMRI-SAID <goumri-said at univ-paris12.fr>
Date: Jun 19, 2007 3:21 PM
Subject: [Wien] Problem when running LSDA + U
To: wien at zeus.theochem.tuwien.ac.at

Dear Saha,

I looked in the part of you message.

please can you give the error which appear.

from this section, the problem seems to come from LAPWDM, so try case.indm
and not case.indmc ( without c).



LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
LAPW2 END
after this programme aborted.

   case.inorb
  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
   0.1147  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
J=0
   0.04485 0.00        U J
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

regards,

souraya,


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