[CP2K-user] [CP2K:18300] Convergence issue on MgO cell optimization with def2-TZVP basis set

myyang yumingyang.61 at gmail.com
Tue Jan 10 03:16:50 UTC 2023

I am new to cp2k, and I would like to do a cell optimization on MgO 
primitive cell with def2-TZVP basis set (to do some comparation with other 
all-electron calculation). The input file is mainly generated from Multiwfn 
3.8 dev, with OUTER_SCF and settings related to smear added by myself. I 
use a 4*4*4 supercell with gamma point to avoid Cholesky decompose issue. 
However, SCF convergence suffers from oscillation. Below is my input file.
Could someone give me some advice? I would really appreciate it.

Ming-Yu Yang

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