[Wien] Optimization of volumen + TB-MBJ potential.

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Wed May 25 20:57:29 CEST 2011


The problem comes probably from the subroutine brj.f (the Newton
algorithm can not find the solution to the equation).
Does the problem appear for all volumes? Maybe you could send a zip file
which contains all input files such that we can test it ourself.

But, beside this I do not recommend to do structure optimization with
TB-MBJ. Instead, you should do the structure optimization with a GGA
(e.g., WC or PBE) and then use TB-MBJ only for the optimized volume.
TB-MBJ is a potential which was developed for the band structure and not
for the geometrical properties.

F. Tran 

On Wed, 25 May 2011, Jose Alfredo Camargo Martinez wrote:

> I have a difficulty to perform the optimization of volumen in the silicon (also 
> on Ge) using the TB-MBJ potential.
> 
> I run Optimize.job, but in one of the cycles get stuck in lapw0!
> 
> Can you help with this, any ideas?
> 
> PDTA: There appears no error, just stagnate in one cycle
> 
>  José A. Camargo Martínez


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