[Pw_forum] small energy difference in B1 and B2 structure

[Eyvaz Isaev]

Hi, 

Just to add to Stefano's reply:

In fact, the difference is quite large. Let us to calculate:

(290.2578-290.20279)*13.6055*11600 = 8682K!!!

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Thu, 1/1/09, Bipul Rakshit <bipulrr at gmail.com> wrote:

> From: Bipul Rakshit <bipulrr at gmail.com>
> Subject: [Pw_forum] small energy difference in B1 and B2 structure
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Thursday, January 1, 2009, 6:22 PM
> Dear PWscf user,
> First of all Happy New year to all of you.
> 
> I am doing electronic calculation of ScSb in B1 and B2
> phase. From the
> calculation, I am getting the following results.
> 
> ScSb(B1)    a0=11.019 Bohr, E0= -290.2578 Ry
> 
> ScSb(B2)    a0=6.834 Bohr, E0= -290.20279 Ry
> 
> As you can see the energy difference is very small for
> large volume
> compression. Why this happen? The input file for B1 and B2
> is attached.
> Kindly check it and suggest me what mistake I am doing.
> with regards.
> 
> -- 
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum