[QE-developers] ESM examples does not reproduce the reference results

[Paolo Giannozzi]

This is what I get, and it seems ok. I found differences with reference
.esm files only for the pbc case. Don't know why.

Paolo

On Wed, Jun 27, 2018 at 12:33 PM, Seyed Javad Azimi <
j.azimi at email.kntu.ac.ir> wrote:

> Dear Developers,
>
> I have noticed that the ESM example in qe/PW and qe/NEB does not reproduce
> the reference results for calculated potentials in .esm files and the
> divergency is huge.
> The reference results were calculated with 6.1 but the next releases of qe
> (also 6.3-rc2) does not produce compatible results with reference .esm
> files (the .out files are compatible).
> I have checked with various compilers and libraries and here I have
> attached one executed with gfortran + internal BLAS/LAPACK.
>
> Maybe it needs a small fix !
>
> Best,
> Javad
>
> --
> Seyed Javad Azimi
> PhD student | Physics Department
> K. N. Toosi University of Technology, Tehran, Iran.
> Università di Modena e Reggio Emilia, Modena, Italia.
>
> --
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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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