[QE-users] Regarding Relaxing atomic positions with version 6.8

[Paolo Giannozzi]

On Wed, Aug 25, 2021 at 12:10 PM Kondaiah Samudrala <konda.physics at gmail.com>
wrote:

>
> This is happening for the past two months for every input structure with
> new intel compilers(2020). If I use internal lapack and blas, then the same
> input is running without any errors.
>

This indicates that the problem is not in QE but in the
compiler/mathematical libraries, especially if it happens for "every input
structure"

Paolo


> But the computational time is very high while using internal lapack and
> blas.
> If need I can share the inputs with you personally for the test run(PS:
> this work is going to publication). I am very confident about my input
> structure but somehow diagonalization process is having some issues (I am
> not a developer but frequent use. If I am wrong consider my apologies).
> Kindly help me in this regard
>
> with Regards
> Konda
>
> Dr. Samudrala Appalakondaiah
> Postdoctoral Researcher
> Department of Physics,
> University of Seoul, Seoul 02504
> South Korea
> Phone no : +821028514541
> Google Scholar ID:
> https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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