Dear José
Maybe you are mistaking ecutwfc (in namelist &system) with conv_thr
(in namelist &electrons). The former is the wavefunction cutoff (in
Ry). Its generally meaningful values, depending on pseudopotential
type, are in a 25~250 Ry range. Thus your 1.0D-8 value is absurdly
small. The latter is the convergence threshold for wavefunctions in
the iterative scf steps. Its default value is 1.0D-6 and may be
lowered down to 1.0D-10 for different kinds of general-purpose
calculation.
Without seeing sssp convergence tests, I would expect for your
pseudopotentials values around
ecutwfc=40~60 Ry
ecutrho=320~600 Ry
HTH
Giuseppe
Quoting José Carlos Conesa Cegarra <[email protected]>:
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] <mailto:[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/
<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]>
<mailto:[email protected]>
Responder a: Quantum ESPRESSO users Forum
<[email protected]>
<mailto:[email protected]>
Para: Quantum ESPRESSO users Forum
<[email protected]>
<mailto:[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
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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
_______________________________________________
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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
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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