[Wien] mbj scf error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Feb 27 18:13:20 CET 2013
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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