On Mon, Nov 12, 2012 at 9:13 AM, Sakhrawi Taoufek wrote:
> Dear all,
>
> i want to fix the volume and each time calculate the total energy to optimize
> the lattice parameter, there is any idea how to proceed.
>
> what do you mean by "fixing" the volume?
if you do a regular single point calculat
t; *Envoy? le :* Lundi 12 novembre 2012 9h22
> *Objet :* Re: [Pw_forum] fix volume
>
> On Mon, 2012-11-12 at 08:13 +, Sakhrawi Taoufek wrote:
>
>> i want to fix the volume and each time calculate the total energy to
> optimize the lattice parameter,
>> there is
On Mon, 2012-11-12 at 08:13 +, Sakhrawi Taoufek wrote:
> i want to fix the volume and each time calculate the total energy to optimize
> the lattice parameter,
> there is any idea how to proceed.
$ grep -i volume PW/Doc/INPUT_PW.def
shape = all axis and angles, keeping the
I read the file, but I have not figured out how to fix the volume myself then i
each time extract the total energy
De?: Paolo Giannozzi
??: Sakhrawi Taoufek ; PWSCF Forum
Envoy? le : Lundi 12 novembre 2012 9h22
Objet?: Re: [Pw_forum] fix volume
On Mon
Dear all,
i want to fix the volume and each time calculate the total energy to optimize
the lattice parameter, there is any idea how to proceed.
each suggestion will be appreciated.
Sakhraoui
Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Phys
