[CP2K-user] Pseudopotetial optimization using the basis functions from BASIS_MOLOPT

bogdan.... at o2online.de bogdan.... at o2online.de
Fri Apr 5 07:25:30 UTC 2019


Am Donnerstag, 4. April 2019 15:37:19 UTC+2 schrieb bog... at o2online.de:
> Hello,
> I tried for the test purpose to optimize pseudopotential of carbon for PBE 
> using the basis set from the file BASIS_MOLOPT.
> And at the start of the POWELL procedure I got completely wrong atomic 
> energies.
> Could You please help me, to find the error in my input?
> Many thanks in advance
> Bogdan Yavorskyy.
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