[CP2K-user] [CP2K:18302] Re: Convergence issue on MgO cell optimization with def2-TZVP basis set

Marcella Iannuzzi marci.akira at gmail.com
Tue Jan 10 08:39:59 UTC 2023


Since the cell is replicated 4x4x4 also the coordinates need to be 
replicated 4x4x4 with the keyword in the TOPOLOGY section.


Are you sure that you need smearing and G-space mixing? If not it is 
preferable to use OT instead of diagonalization. 

On Tuesday, January 10, 2023 at 4:16:51 AM UTC+1 myyang wrote:

> Hi,
> 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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