[QE-users] Fwd: error with qe 6.5

[Claudio A. Perottoni]

Your are using a too small ecutwfc. The table in
https://www.materialscloud.org/discover/sssp/table/ gives you some
suggested wave function cuttoffs (60 Ry for N, for instance). You may also
try the QE input generator
https://www.materialscloud.org/work/tools/qeinputgenerator
Claudio


On Mon, Feb 15, 2021 at 7:33 AM José Carlos Conesa Cegarra <
jcconesa at icp.csic.es> wrote:

> I mean,
>
> ecutwfc=1.0D-8
>
> JC Conesa
> El 14/02/2021 a las 20:38, Paolo Giannozzi escribió:
>
> "decreasing" ?
>
> On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra <
> jcconesa at icp.csic.es> wrote:
>
>> Dear all,
>>
>> Even decreasing ecutwfc by two orders of magnitude the error remains the
>> same. The PBE pseudopotentials are those included in
>>
>> https://www.materialscloud.org/discover/sssp/table/
>> Please help.
>>
>> -------- Mensaje reenviado --------
>> Asunto: [QE-users] error with qe 6.5
>> Fecha: Fri, 12 Feb 2021 13:49:24 +0100
>> De: José Carlos Conesa Cegarra <jcconesa at icp.csic.es>
>> <jcconesa at icp.csic.es>
>> Responder a: Quantum ESPRESSO users Forum
>> <users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org>
>> Para: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> <users at lists.quantum-espresso.org>
>>
>> Dear all,
>>
>> I have found (several times) this error with qe-6.5:
>>
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      Error in routine allocate_fft (1):
>>      wrong ngm
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>      stopping ...
>>
>> The input file is attached. Please help
>>
>> --
>> José C. Conesa
>> Research Professor
>> Instituto de Catálisis y Petroleoquímica, CSIC
>> Marie Curie, 2; Campus de Cantoblanco
>> 28028 Madrid (Spain)
>> Phone +34 915854766
>>
>>
>>
>>
>> --
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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
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> José C. Conesa
> Research Professor
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie, 2; Campus de Cantoblanco
> 28028 Madrid (Spain)
> Phone +34 915854766
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 

*Claudio A. Perottoni*

Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS - Brazil
http://www.researcherid.com/rid/B-8409-2008
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