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
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 wer
On Mon, 2011-12-05 at 17:13 +0800, Lily Anh wrote:
>
> 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.
velocity re
? ? ? ?88
? ? ? reading namelist ions"
How to fix this?
Lily
From: Paolo Giannozzi
To: Lily Anh ; PWSCF Forum
Sent: Monday, 5 December 2011, 23:10
Subject: Re: [Pw_forum] vc-md temperature increases
On Mon, 2011-12-05 at 17:13 +0800, Lily Anh wrote:
>
On Dec 6, 2011, at 2:49 , Lily Anh wrote:
> I added the following lines in the &ions section:
>
> ntcheck=100, ! temperature is checked every ntcheck
> timesteps
> ntimes=10 ! maximum number of velocity rescaling
>
> and the calculation crashes "from read_namelists
