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

[Marcella Iannuzzi]

Hello 

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

   - MULTIPLE_UNIT_CELL 
   <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html#list_MULTIPLE_UNIT_CELL>

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

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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