[CP2K-user] [CP2K:11868] Restarting cell/geo opt project

[Patrick Gono]

Dear Kazimieras,

Make sure that the printing of the .restart file is switched on by
including the section &MOTION &PRINT &RESTART. The resulting file
PROJECT_NAME-1.restart is an input file that is to be used when you want to
restart a calculation, i.e. it contains all the information (atom
coordinates, velocities, temperature, cell parameters, ...) as it was at
the last step of your GEO_OPT, CELL_OPT, MD, ... calculation.

I hope this resolves your issue. If I misunderstood your problem, let me
know.
Yours sincerely,
Patrick Gono

On Fri, 7 Jun 2019 at 16:53, kazimieras tamoliunas <k.tam... at gmail.com>
wrote:

> Hello,
>  I'm having some trouble restarting cell/geo optimization. Whenever i stop
> calculation with "mkdir EXIT" and i restart with the last wavefunction, the
> calculation starts from the first geometry as specified in the input. If i
> try and manually change cell vectors to the ones from last optimization,
> then i don't get the same Volume value, i presumably add errors doing that.
> Does anyone know how to go about this??
> Maybe external cell file, but if that's an option what should be the
> extension.
> I appreciate any comments or possible options!
> Kazimieras
>
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