[QE-users] read ions position from previous runs

Dr. Thomas Brumme thomas.brumme at uni-leipzig.de
Sun Dec 16 11:19:34 CET 2018

One can use restart_mode='restart' together with startingpot='atomic'  
and startingwfc='atomic+random'... This will trick the code to use the  
positions but starting with the standard starting potential and wave  
functions. But be careful: the code also reads in other variables such  
as electric field or similar... Give it a try :)


Zitat von Paolo Giannozzi <p.giannozzi at gmail.com>:

> There is a variable "ion_positions" that could be used for the purpose you
> mention, but this is not currently implemented
> Paolo
> On Sat, Dec 15, 2018 at 10:05 PM Shenli Zhang <shlzhang at ucdavis.edu> wrote:
>> Dear QE users,
>> I'm wondering if there is a way to just import atom's positions from a
>> previous run without rewriting the charge density and wavefunction
>> information at the same time?
>> Thank you so much!
>> --
>> Shenli Zhang
>> Graduate Student of Materials Science
>> University of California, Davis
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> --
> 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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