[Wien] Need help

[tran at theochem.tuwien.ac.at]

Hi,

Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually
speed up the calculation, you have to consider two things:

1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.)
which are set to values that are more than what you really need?
I'm thinking about the k-mesh in particular.

2) The possibility to run your calculation in parallel (with -p).

F. Tran

On Tue, 29 Apr 2014, Ahmed Subhi wrote:

> Dear Developers and users,
> I am a new user of wien2k, I got a problem, I am running SCF calculation for
> 7 days, but only four cycles was achieved. Where my compound have 34 atoms.
> My question is this normal?
> Any response is appreciated.
> 
> With regards
> 
>     Ahmed Subhi Jbara
>    Physics Department
>        Science College
>  Al-Muthanna University
>        Samawah - Iraq
> 
> 
>