[Wien] lapw0 hang with mbj calculation for slab

[NACIR M. TIT]

Can you please remove my name (my email address= ntit at uaeu.ac.ae) from your mailing List. Please do. I would appreciate that very much. Thanks!

**********************************
Dr. Nacir Tit
Professor of Computational Physics
Physics Department
UAE University
Al-Ain
United Arab Emirates
Tel: +971 3 7136 326
Fax: +971 3 7671 291
Email: ntit at uaeu.ac.ae
**********************************
________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pblaha at theochem.tuwien.ac.at]
Sent: Friday, October 18, 2013 3:36 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapw0 hang with mbj calculation for slab

For mBJ it is ALWAYS a good idea to use a larger IFFTfactor (complete
cycle).

For a surface, case.in0_grr should not be present.

However, you need a file case.grr (normally prepared when case.in0_grr
is present). This file (or the corresponding   avrg [(grad rho)/rho]
value) should be taken from a corresponding bulk calculation.

On 10/18/2013 12:37 PM, alpa dashora wrote:
> 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 <mailto: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
>     Tel: +43-1-5880115671
>     Fax: +43-1-5880115698
>     email: pblaha at theochem.tuwien.ac.at
>     <mailto:pblaha at theochem.tuwien.ac.at>
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>
>
>
> --
> Alpa Dashora
>
>
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--

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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