[CP2K-user] [CP2K:17350] Stuck on "SCF WAVEFUNCTION OPTIMIZATION"
Mrinmoy Mandal
mrinmoymandal143 at gmail.com
Fri Jul 22 05:15:28 UTC 2022
Hello All
I am very new to CP2K.
When I changed my QM/MM input file at the position of XC_FUNCTIONAL to
B3LYP from PBE, the CP2K output stuck on "SCF WAVEFUNCTION OPTIMIZATION" ,
without any further error.
Could you guys please help me to solve the problem. This is very urgent.
Best,
Mandal
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