[QE-users] scf calculation end without a crash file

[Z. Khatibi]

Hi Zeeshan,

Thanks for the suggestion.
The memory problem seems to be the reason for the sudden termination of the
calculation although I expected a memory error in the calculation log file.
I reduced the k mesh to one point in the reciprocal space and ran the
calculation with LDA and PBE exchange-correlation functionals (See files
kp111-lda.out and  kp111-pbe.out in
https://drive.google.com/drive/folders/1trdcWUw7GKSw0zLQouxygpaKwOl7_2KM?usp=sharing).
The calculation converges for LDA functional. This seems to be
a handwaving solution for my problem. Now my question is how can I converge
the scf calculation for the PBE pseudopotential?

Best,
--
Z. Khatibi
School of Physics
Trinity College Dublin


On Sun, May 23, 2021 at 5:17 AM Zeeshan Ahmad <azeeshan at uchicago.edu> wrote:

> Hi,
>
> Your memory requirement from output file seems too high >4-5 GB per
> process. Are you sure you have that much memory? You can try running with
> reduced k point parallelization to reduce memory requirement.
>
>
> Zeeshan
>
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
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