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
<jccon...@icp.csic.es <mailto:jccon...@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/
<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 <jccon...@icp.csic.es>
<mailto:jccon...@icp.csic.es>
Responder a: Quantum ESPRESSO users Forum
<users@lists.quantum-espresso.org>
<mailto:users@lists.quantum-espresso.org>
Para: Quantum ESPRESSO users Forum
<users@lists.quantum-espresso.org>
<mailto:users@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@lists.quantum-espresso.org
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--
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
