[CP2K:1331] orbitals restart history

Laino Teodoro teodor... at gmail.com
Wed Sep 10 16:27:03 CEST 2008


             &PRINT
                 &RESTART
# this is just for logging
                     LOG_PRINT_KEY T
                     FILENAME wfn_history
# you don't need backup_copies if you use a proper  
common_iteration_level
                     BACKUP_COPIES 0
                     &EACH
# this subsection is self-explicative
                         MD 1
                         QS_SCF 0
                     &END EACH
# this asks to write the restart file once the iteration cycle is  
identified as the last one (converged WFN)
                     ADD_LAST NUMERIC
# this will give a full set of restart files labelled according the  
MD step.
                     COMMON_ITERATION_LEVEL 1
                 &END RESTART_HISTORY
# you don't need the restart_history
                 &RESTART_HISTORY OFF
                 &END
             &END PRINT

of course try it  (didn't test it .. but should be ok)
for more information please have a look at:

__ROOT__%FORCE_EVAL%DFT%SCF%PRINT%RESTART

teo

On 10 Sep 2008, at 16:21, Ondrej Marsalek wrote:

> hi,
>
> i can't figure out how to use the setting
>
> __ROOT__%FORCE_EVAL%DFT%SCF%PRINT%RESTART_HISTORY
>
> could you please help me? i attach a sample input file in which i try
> to use it. the expected result is a set of orbital restart files (a
> converged one for each md step) in the working directory. the actual
> result is no files with the requested filename at all. there is the
> default wfn restart with 3 backups, which is obviously not what i
> wanted.
>
> thanks for any hints,
> ondrej
>
> >
> <dimer.inp>




More information about the CP2K-user mailing list