[Wien] mbj scf error

[Hajar Nejati]

Thank you very much Dr. Blaha
my problem is solved with your guidance.
best wishes for you


________________________________
 From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Wednesday, February 27, 2013 9:13 AM
Subject: Re: [Wien] mbj scf error
 
2 possible explanations:

i) the mixing is too large and the scf-cycle diverges. eventually redo 
the whole procedure with an even smaller mixing (0.01)
Monitor :DIS or :PLAN   it must not get too large.

ii) the value in case.grr gets unphysically. Check the mBJ parameters in 
your scf file (:GRR). If grr (or c) gets too large, use the trick I 
mentioned previously (take graphite grr).

Am 27.02.2013 09:33, schrieb Hajar Nejati:
> dear Dr.Blaha
> I performed your guidance step by step:
> First I did  "restore_lapw" the PBE calculation and run  ONE cycle using
> PBE. Then I switched to mBJ and did one cycle (-i 1). I did NOT get NaNs.
>   grep :DIS in case.scf :
> :DIS  :  CHARGE DISTANCE       ( 0.1919842 for atom    1 spin 1)
> 0.1474900
> :DIS  :  CHARGE DISTANCE       ( 0.1769903 for atom    1 spin 1)
> 0.1394753
> Then I changed mixing in case.inm to PRATT  with mixing 0.03 and run mbj
> scf, but SECLR4 - Error appeared after 6 cycles.
> Is there a key point that I didnot consider?! what is necessary to tell
> you for helping me?
> ...
> in cycle 5    ETEST: 1.6890906950000000   CTEST: .6411202
>   LAPW0 END
>   LAPW0 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
> LAPW2 - FERMI; weighs written
>   LAPW2 END
>   LAPW2 END
>   LAPW2 END
>   LAPW2 END
>   SUMPARA END
>   SUMPARA END
>   CORE  END
>   MIXER END
>   MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 6    ETEST: 1.8364420500000000   CTEST: .7543255
>   LAPW0 END
>   LAPW0 END
> SECLR4 - Error
> SECLR4 - Error
> SECLR4 - Error
> SECLR4 - Error
>     stop error
>
> ------------------------------------------------------------------------
> **
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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