[Wien] Fwd: Fwd: Problem when running LSDA + U

[swarup saha]

Dear Sir,
            I calculate LSDA+ U for Ni only for testing which works well
using same procedure. I follow your suggesion and change the value in Ry in
case.indmc. But it is not working for FeCr2S4 compound.
 For running this compound  i used
   instgen_lapw
   init_lapw
   then i copy FeCr2S4.inorb  FeCr2S4.indmc
   after that runsp_lapw -orb -I -i 20 -cc 0.00001
 which is not working .   orb programme is not working .



 In case of Ni  1 scf cycle
 runsp_lapw -orb -I -i 1
LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
LAPWDM END
LAPWDM END
 CORE  END
 CORE  END
 MIXER END  all programme is running
For FeCr2S4
    runsp_lapw -orb -I -i 1
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

 I tried all possible way but i dont figure what is the problem.
  Please help.
 Swarup


---------- Forwarded message ----------
From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
Date: Jun 19, 2007 11:09 AM
Subject: Re: [Wien] Fwd:  Problem when running LSDA + U
To: wien at zeus.theochem.tuwien.ac.at


Might not be connected to your current problem (which is probably due
to some mistake you make in the sequence of steps, hard to say what),
but your values for U look weird for Fe and Cr:

>    1.56 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
>    0.61 0.00        U J

wien2k needs U in Ry, are you sure the values you get from that
reference are not in eV?

Stefaan




Quoting swarup saha <saha18swarup at gmail.com>:

> Dear Souraya,
>                      When I check the file then case.dmatup and
> case.dmatdnfile has no data and for
> running LSDA + U this file is necessary. I checked also other posible way
> but it is not creating . I run both serially and parallel way. But its not
> working .
>       Can you help me.
>
>     Swarup
>
>
>
>
>
> ---------- Forwarded message ----------
> From: Souraya GOUMRI-SAID <goumri-said at univ-paris12.fr>
> Date: Jun 18, 2007 7:44 PM
> Subject: [Wien] Problem when running LSDA + U
> To: wien at zeus.theochem.tuwien.ac.at
>
> Dear Saha,
>
> I have examined you input files case.inorbc and case.indmc.  The intrduced
> data about orbitals and atoms are correct.
>
> You have two solutions :
>
> 1- Try in the bigining to use only case.inorb and case.indm ( without c)
>
> 2- If you still have the same pb, try to run you LDA+U calculation without
-
> p. Sometimes parallel running doesn't work with AFM and LDA+U
calculations.
>
>
> I hope it will hel you,
>
> 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


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