[CP2K-user] Restarting cell/geo opt project

kazimieras tamoliunas k.tam... at gmail.com
Fri Jun 7 14:53:07 UTC 2019


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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