[Wien] lapw0 hang with mbj calculation for slab

[Peter Blaha]

Switch to PBE for one iteration.
Increase  IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce RKMAX)

Am 18.10.2013 05:55, schrieb alpa dashora:
> Dear Prof. Blaha and Wien2k users,
>
> I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the
> vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem.
>
> Please suggest any other solution for this error or any other method to calculate the correct band gap.
>
> Thanks in advance.
>
> With kind regards,
>
> --
> Alpa Dashora
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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