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

[tran at theochem.tuwien.ac.at]

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