[Pw_forum] Restarting nscf/bands calculation

[Paolo Giannozzi]

I am quite sure that both calculations='nscf' and 'bands' can be restarted,
using option restart_mode='restart', if properly stopped by setting a CPU
time limit, or manually by an appropriate "prefix".EXIT file. If you do not
need wavefunctions for further usage, disk_io='none' should prevent writing
to file. From file Doc/release-notes:

Incompatible changes in 5.1 version:
[...] Restart mechanism of pw.x changed a lot. It works ONLY if you stop
     the code cleanly with the prefix.EXIT file, or by setting
"max_seconds";
     disk_io='high' no longer needed (use it ONLY if tight with memory)
     Restarting from hard crashes is no longer supported.

Paolo

On Thu, Jul 2, 2015 at 9:14 PM, Debnath Talukdar <
debnath.talukdar at students.iiserpune.ac.in> wrote:

> Dear all,
>           I am trying to do bands calculation of 6x6 germanene monolayer
> over 100 k points along high symmetry line of hexagonal BZ. Last year I
> tried to do it using espresso-5.0.2. At that time I saw that if I give
> calculation='bands' then it can not be restarted but if I gave
> calculation='nscf' then it restarted. But for now in espresso-5.1 I am
> unable to restart though I gave calculation='nscf' instead of
> calculation='bands' for my above band structure calculation. It is very
> difficult to handle  this type of calculation if I cannot able to restart
> it. It takes calculation over 40 k points in 24 hours. It also creates
> around 300 GB disk space. Could anybody gives me proper suggestion that I
> can able to restart  nscf calculation and manage this large amount of disk
> space for a single calculation.
>
>
>
>
>
>
> Thanks in advance
> debnath
>
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-- 
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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