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
Dear José
Maybe you are mistaking ecutwfc (in namelist ) with conv_thr
(in namelist ). 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
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
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
mailto:jccon...@icp.csic.es>> wrote:
Dear all,
Even decreasing ecutwfc by two orders of magnitude the error
remains
"decreasing" ?
On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra <
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
>
>
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:
