[Pw_forum] tetragonal

[Seyed Javad Hashemifar]

Dear Ali

Most likely you have to use option hex because you are listing the obtained
energies as a function of volume not as a function of lattice parameter in
your ev.x input file. As far as I know the option hex is not used only for
hexagonal structures but it is the appropriate option for any structure the
has more than one lattice parameter.

Regards
Javad Hashemifar


On Mon, Jul 13, 2009 at 12:25 PM, ali kazempour <kazempoor2000 at yahoo.com>wrote:

>
> Dear all
> I want to optimize the lattice constant for tetragonal cell. I first start
> with volume=constant and change the value of c/a ,then at next step for
> optimized c/a I changed the value of volume in (-4,-2,0,2,4) percent to
> obtain E(v). Here I want to use murnaghan equation of state by ev.x . Which
> option do I use in first question :Sc or hex?
> Thanks  a lot
> Ali Kazempour
> Physics department, Isfahan University of Technology
> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733
> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
>
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>


-- 
======================================
Seyed Javad  Hashemifar
Physics Department, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel: +98 311 391 2375     Fax:+98 311 3912376
Email:  hashemifar at cc.iut.ac.ir
Homepage:  http://hashemifar.iut.ac.ir
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