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 <[email protected]> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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