[QE-users] energy calculation

[Bruno Dandogbessi]

Please, I would rather suggest to spy the suggested ecut in your
pseudopotentials files and from there you could have an idea on how you
might conduct your test for checking and others..

Best Wishes!

Bruno, IMSP-Benin

On Fri, Jan 10, 2020 at 8:53 AM Tone Kokalj <tone.kokalj at ijs.si> wrote:

> On 2020-01-10 04:18, Pooja Vyas wrote:
> > The process gets terminated by itself.
>
> Insufficient memory?
>
> > Can it be because of large cutoff and large kpoints?
>
> Yes, reduce the cutoff. Try using something like:
>
> ecutwfc = 30.0
> ecutrho = 240.0
>
> and
>
> K_POINTS (gamma)
>
>
> But you should make a test which cutoff is OK for the pseudopotentials
> you are using and how dense k-point grid you need.
>
> Best regards,
> Tone Kokalj
>
>
>
>
> >
> > On Thu, 9 Jan 2020, 5:44 pm Paolo Giannozzi, <p.giannozzi at gmail.com>
> > wrote:
> >
> >> On Thu, Jan 9, 2020 at 10:45 AM Pooja Vyas
> >> <poojavyas1251995 at gmail.com> wrote:
> >>
> >>> But the iteration does not start and the calculation doesn't
> >>> proceed and gets stuck at the following point:
> >>
> >> the calculation proceeds, if you have enough memory:
> >>
> >>> Estimated total dynamical RAM >      31.02 GB
> >>
> >> but it takes time. With your k-point grid and cutoff, on 8
> >> processors, something in the order of 10' before the first iteration
> >> starts, 15' more for the first iteration.
> >>
> >> Paolo
> >>
> >> Check: negative core charge=   -0.000001
> >>
> >> Initial potential from superposition of free atoms
> >>
> >> starting charge  511.82530, renormalised to  512.00000
> >>
> >> negative rho (up, down):  5.921E-03 0.000E+00
> >> Starting wfcs are  448 randomized atomic wfcs
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> >> --
> >>
> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >> Phone +39-0432-558216, fax +39-0432-558222
> >>
> >> _______________________________________________
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> >
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