Dear all,
Indeed I mistakedly confounded the conv_thr and ecutwfc values. Looking
at the instructions I see now that ecutwfc is a value in Rydbergs. One
reason for my mistake is that the ecutwfc values suggested for Co and Sn
in the pseudos I used are 0.00 Ry; I did not go further, if I had looked
for the pseudos of Ge and N I would have seen that the suggested values
are around 40 Ry.
I will change the ecutwfc values to an average of those given by
Giuseppe, and might test a few others.
Thanks to all,
José C. Conesa
El 15/02/2021 a las 12:46, Giuseppe Mattioli escribió:
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 <jccon...@icp.csic.es>:
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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Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766
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