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 < [email protected]> 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 < > [email protected]> 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 <[email protected]> >> <[email protected]> >> Responder a: Quantum ESPRESSO users Forum >> <[email protected]> <[email protected]> >> Para: Quantum ESPRESSO users Forum <[email protected]> >> <[email protected]> >> >> 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 >> >> >> >> >> -- >> El software de antivirus Avast ha analizado este correo electrónico en busca >> de virus.https://www.avast.com/antivirus >> >> >> >> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient> >> Libre >> de virus. www.avast.com >> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient> >> <#m_1717585735936729812_m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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 > [email protected]https://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 [email protected] > 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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