[Wien] lapw0 hang with mbj calculation for slab

[alpa dashora]

Dear Prof. Blaha,

Thanks for reply. I am unable to understand the reply. In only one
iteration FFT factor should be 4 or for complete mbj cycle it should be
same or again changed to 2.

Should I remove case.in0_grr file?

Please clear it.
 With regards,



On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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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>>
> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
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> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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-- 
Alpa Dashora
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