Dear all,
I am working on a big structure (384 atoms). I have optimized the atomic
positions and cell parameters at the Gamma point. Now that's done, I would like
to run a SCF calculation with more k-points. The 'restart' option fails with
error message:read_rho_xml : error > dimensions do not matchI guess it is
caused by the change in the number of k-points in the input file (?). Please
correct if I am wrong.
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 advancePascal
>-----------------Pascal Boulet
Aix-Marseille University
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: [email protected]
Tel. +33 413 55 18 10
Fax +33 413 55 18 50
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