On 05/25/2011 02:53 PM, Emine Kucukbenli wrote:
> I was thinking that you were trying to optimize the calculation
> parameters however with this post I am lost.I will give a generic
> answer:
>
> Before starting to work on a system, you need to optimize the
> calculation parameters, much like an ex
On 05/25/2011 01:15 AM, mohnish pandey wrote:
> Dear Hongsheng!
> The flag is "calculation" = 'scf' for single point energy
> calculation. But I will suggest you if you want to test the
> convergence for structure then you must relax the atomic position as
> well as cell volume, because the si
Dear Hongsheng Zhao
> 2- If I can run a series of single-point energy calculations w.r.t
> different cut-off energies, k-point samplings, fine grids, cell size,
> and etc. Then look for when the energies, forces and stresses are all
> converged adequately. In this way, I'll achieve the same aim a
Hongsheng:
It's just calculation='scf' in &CONTROL
http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2933659
Mike
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/
On 26-May-2011, at 12:49 AM, Hongsheng Zhao wrote:
> Hi all,
>
> I've learned that the single point energy calculati
Hi all,
I've learned that the single point energy calculation should be the
most appropriate method for any type of convergence testings (whether
that be k-point, cutoff, fine grid or cell size). I want to know if
there are keywords/flags within PWSCF for single point energy calculation?
Regard
Dear Hongsheng!
The flag is "calculation" = 'scf' for single point energy calculation. But
I will suggest you if you want to test the convergence for structure then
you must relax the atomic position as well as cell volume, because the
single point energy calculation will not relax the stress and
