[Wien] Fwd: Problem when running LSDA + U

[Stefaan Cottenier]

1) do init_lapw as you did so far.
2) run 1 iteration with runsp
3) look in case.dayfile or :log whether a '-c' appears after lapw2.
4) if a -c appears (=complex calculation), then create a case.indmc  
and a case.inorb (not inorbc or whatever) with the proper content (the  
files you sent before seem OK, it's up to you to choose meaningful  
values for U). If there is no -c, then use case.indm and case.inorb.
5) do 'x lapwdm' with exactly the same options you found after lapw2  
in case.dayfile or :log
6) now use runsp to start your scf-cycle.

This procedure is longer than needed, but safe (if you know in advance  
whether you have a complex case or not, you can immediately put the  
files there and go from step 1 directly to 6 -- it will execute orb  
only from the second iteration onwards).

Stefaan


Quoting swarup saha <saha18swarup at gmail.com>:

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



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm