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

[Paolo Giannozzi]

Same results in serial execution and with a different compiler. There are
also some differences for the case bc3 at large |z| (> 5).

Paolo

On Wed, Jun 27, 2018 at 2:40 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>
>


-- 
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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