[Pw_forum] vc-md temperature increases

[Mike Mehl]

Since BCC Fe is magnetic, I suspect you will get better results by adding

     nspin=2,

to your &system block.

On 12/05/2011 04:13 AM, Lily Anh wrote:
> Hi all,
>
> I am running a 'vc-md' calculation with PW.X in QE v4.1.1. The system is
> bcc-Fe supercell of 16 atoms. The target temperature were set to 600 K
> in the input file while the temperature goes up all the way to more than
> 1000 K. I tried with a much larger supercell (128 atoms), this problem
> still happens.
>
> Does anyone know how to fix this?
>
> Many thanks!
> Lily
>
>
>
> I attached my input file here:
>

> &system
> nosym=.t., ibrav = 0, celldm(1) =9.3,nat= 16, nbnd=300,ntyp= 1,
> ecutwfc=40,ecutrho=400,occupations='smearing', smearing='mp', degauss=0.02
> /
> &electrons
> mixing_mode='TF'
> mixing_beta= 0.7
> /


-- 
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC