[Pw_forum] no scf started for huge system

[Paolo Giannozzi]

On Thu, Jul 9, 2015 at 12:38 PM, Ludwig, Stephan <
stephan.ludwig at pi1.physik.uni-stuttgart.de> wrote:


> Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)
>
> NL pseudopotentials 20098.38 Mb ( 935488, 1408)
>
Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)
>

You are trying to run a job with 935488 plane waves, 526 bands, 1408
projectors, PER PROCESS. These are sensible numbers for a 250-atom unit
cell, but you have to run such a job in parallel, distributing plane waves
across processors (something that you are clearly NOT doing)

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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