Restarting MD run using OT does not use saved wave functions
Christopher O'Brien
cjobr... at gmail.com
Sat Aug 1 05:38:41 UTC 2015
I have been using CP2K to make very long DFT/MD runs that must be stopped
and restarted. I am restarting the calculations using the '-read_restart'
command-line option of CP2K. When restarting runs using OT for the SCF
calculations, I notice that the first SCF-cycle after restarting does not
converge, even after 100 steps.
This indicates that CP2K is not reading the WFN file upon restarting. Thnd
restarts proceed smoothly.
How can OT be made to read the WFN file?
My observations:
- Manually telling CP2K to use the WFN file results in errors. It says
that the number of MOs do not match what is in the WFN file.
- Using diagonalization algorithms for SCF, this behavior does not occur
and restarts proceed smoothly.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150731/06f31439/attachment.htm>
More information about the CP2K-user
mailing list