[Pw_forum] testing HSE for BCC Fe

Nicola Marzari nicola.marzari at epfl.ch
Fri Sep 9 11:55:26 CEST 2016

On 09/09/2016 11:37, dario rocca wrote:
> -If you changed the default values of some variables such as Precfock or
> Nkred in Vasp the computational parameters are not anymore the same in
> Vasp and QE.

Ciao Dario,

all true, but at the end what counts for a expert in DFT but not in
computational implementations is "time-to-accurate-solution".

This latter requires time in itself to establish (i.e. what are the 
that give me a converged result - say, for non symmetric configurations,
with forces that are converged to .XXX eV/A), but for a DFT
scientist that is a  user of codes, rather than a developer of codes,
the question above (let's call it TASK "time-to-accurate-solution
knowing own CPU budget") is a very important one.


Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project

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