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

kazimieras tamoliunas k.tam... at gmail.com
Wed Jun 12 09:57:16 UTC 2019


Thank you! That's certainly a big part of my problem, but now i have a few 
other questions:
1. How do I restart the calculation with both the .restart file and with 
restart.wfn file? Or do you say the former file ( the one including atom 
coordinates, velocities, cell parameters, etc ) will be sufficient and i 
will obtain the same wavefunction without an increase in computational cost?
2. I don't need to change initial cell parameters specified in the input 
file?

Regards,
 Kazimieras
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