Got it!
Thanks Paolo.
:)
Federico IORI
Marie Curie Fellow
Laboratoire de Physique des Solides
Bâtiment 510 - Rue André Rivière
91400 Orsay
----- Mensaje original -----
De: "Paolo Giannozzi" <[email protected]>
Para: "PWSCF Forum" <[email protected]>
Enviados: Sábado, 30 de Abril 2016 16:52:41
Asunto: Re: [Pw_forum] error in restarting pw.x
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 < [email protected] >
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
Federico IORI
Marie Curie Fellow
Laboratoire de Physique des Solides
Bâtiment 510 - Rue André Rivière
91400 Orsay
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
--
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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
