[CP2K-user] [CP2K:17352] Stuck on "SCF WAVEFUNCTION OPTIMIZATION"

[Jürg Hutter]

Hi

take into account that depending on you basis set and other system parameters:

time 1. SCF (PBE)  <<< time 1.SCF (B3LYP)

it can be 100x or even more.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Mrinmoy Mandal <mrinmoymandal143 at gmail.com>
Sent: Friday, July 22, 2022 7:15 AM
To: cp2k
Subject: [CP2K:17350] Stuck on "SCF WAVEFUNCTION OPTIMIZATION"

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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