[Pw_forum] Restarting on the geometry only

[Paolo Giannozzi]

On Sun, 2014-12-14 at 10:06 +0100, Pascal BOULET wrote:

> The 'restart' option fails with error message:
> read_rho_xml : error  > dimensions do not match
> I guess it is caused by the change in the number of k-points in the
> input file (?)

no, it is caused by a mismatch between FFT dimensions in the two runs.

Currently you cannot restart from a calculation performed with a
different number of k-points, but you can restart from the last 
geometry and charge density (if the FFT grid is the same in the
previous calculation). The safest way is to take output positions
from the last scf step in geometry optimization, plug them back 
into the input; set startingpot to 'file'; set restart_mode to
'from_scratch'. 

Paolo

> How can I restart on the geometry only? Should I change something in
> the code? If so, could you tell me what to change and where?
> 
> 
> Thank in advance
> Pascal
> 
> 
> >-----------------
> Pascal Boulet
> Aix-Marseille University 
> MADIREL Laboratory
> Avenue Normandie-Niemen 
> 13397 Marseille Cedex 20 
> Email: pascal.boulet at univ-amu.fr 
> Tel. +33 413 55 18 10 
> Fax +33 413 55 18 50
> 
> 
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