Thanks Paolo!
Very clear. I got the point.
Best,
Giacomo
P.S.: I keep you posted about the status of my application at OCSA... ;)
>Messaggio originale
>Da: giannozz at democritos.it
>Data: 04/12/2011 12.44
>A: "giacsport at libero.it", "PWSCF Forum"pwscf.
org>
>Ogg: Re: [
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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lectronic Structure and Phonon Physics
==
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591440(office)
Fax: 86-551-5591434
==
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? ? 0.13842282 Ry ? ?T = 1035.9 K ?Etot = -3974.97466503
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owerPoint attachments
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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
Dear Lily,
Indeed the non magnetic ground state of iron is fcc therefore if you start from
bcc your system is very unhappy.
As suggested by Mike you should set nspin=2. However do not forget that by
doing vc-md you will move atoms according to a given "molecular" temperature
but you will totall
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
