[CP2K-user] B3LYP calculation for Cd and Se atoms

Mohammad Shakiba mshakiba.... at gmail.com
Tue Oct 22 07:45:55 UTC 2019

Hello everyone,

I wanted to optimize the CdSe quantum dots (optimized with PBE functional) 
using B3LYP but there is no BLYP pseudo potential for Cd atom in the 
potential files. Also, I cannot find any other basis, except for MOLOPT 
basis sets, for Cd and Se atoms and the calculation seems to be very costly 
(about 6 hours per one OT/DIIS while 15 sec for PBE). Is there any way that 
I can perform B3LYP calculation? I have recompiled my cp2k with libint, 
libxc and elpa but there was no improvement. My input is attached.

Thanks in advance.
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