[QE-users] energy calculation

[Pooja Vyas]

The process gets terminated by itself. May be due to long time it takes.
Can it be because of large cutoff and large kpoints?

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
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> --
> 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200110/ed34dd4f/attachment.html>