[Wien] lapw0 hang with mbj calculation for slab

[tran at theochem.tuwien.ac.at]

Hi,

Most likely the problem is due to the Newton iteration procedure in brj.f
which does not stop. Replace this subroutine by the one that I attached
(it is based on an analytical representation of the solution).

By the way, it is nonsense to calculate the average of grad rho/rho when
there is vacuum. So, fix the value of c to the one obtained for the bulk.

F. Tran

On Fri, 18 Oct 2013, alpa dashora wrote:

> 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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