[Pw_forum] error in restarting pw.x

[Federico Iori]

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" <p.giannozzi at gmail.com> 
Para: "PWSCF Forum" <pw_forum at pwscf.org> 
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 < 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 


	
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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