orbitals restart history

Ondrej Marsalek ondrej.... at gmail.com
Wed Sep 10 16:21:29 CEST 2008


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
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dimer.inp
Type: chemical/x-gamess-input
Size: 2909 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080910/8f54b0a0/attachment.inp>


More information about the CP2K-user mailing list