[Pw_forum] Qe-6.1 giving different energy values on different PCs
p.giannozzi at gmail.com
Mon Jul 31 09:27:38 CEST 2017
You sent two different runs: the starting configuration for the job running
on 70 CPUs was closer to convergence than the one on 24 CPUs. Of course the
former performs more iterations than the latter in the same maximum allowed
You shouldn't use 'cg' diagonalization unless you have a specific reason to.
On Sun, Jul 30, 2017 at 7:05 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> On Sun, Jul 30, 2017 at 7:02 PM, Rajesh <creativeidleminds at gmail.com>
> Why this is happening? Is it some memory shortage?
> didn't you read (or didn't you understand) this?
>> if you want to have a meaningful answer you need to provide some useful
>>> information. At the very least, the full output in all the different cases.
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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