[Pw_forum] error in restarting pw.x

[Paolo Giannozzi]

restart_mode='restart' is only for interrupted runs. If you want to start a
structural minimization from the results of a previous scf run, you should
use startingwfc and startingpot ='file'. In principle
restart_mode='restart' should also work, but due to a bad design choice
done years ago (there are two different file formats for wavefunctions, but
nowhere it is written which one is present) the code has to guess where and
how wavefunctions are stored, and sometimes it doesn't guess right

Paolo

On Sat, Apr 30, 2016 at 1:25 PM, Federico Iori <federico.iori at u-psud.fr>
wrote:

> Hi all.
> I did a 'scf' run with pw.x (QE_5.4.0) and now I tryed to restart it to
> relax the coordinates ('relax' run).
>
> I am using
>
> restart_mode='restart'
> wf_collect=.true. (since I changed the number of proc from one run to the
> other)
>
> and do not specified         startingpot   and       startingwfc
>
> I obtained always an error:
>
> "Error in routine read_wavefunctions" (1)
> wavefunctions unit (iunwfc) is not opened
>
> Now I tried specifing starginwfc='atomic+random'  (that is the default)
> and the code is running..
> I do not change neither the k-points neither the cutoff values...
>
> Myabe is something known, but someone has an idea why is this happening?
>
> Thanks
> Federico
>
>
> [image: Université Paris-Sud]
> *Federico IORI*
> Marie Curie Fellow
> Laboratoire de Physique des Solides
> Bâtiment 510 - Rue André Rivière
> 91400 Orsay
>
>
>
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>



-- 
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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