[CP2K-user] [CP2K:21117] Re: SiO2 - surface optimization

[Frederick Stein]

Dear Bharathy,
Without knowing what the actual error is, I can only guess. Considering 
your input file, there are the following basic issues:
- The 6-311++G(d,p) basis set is meant to be employed in all-electron 
calculations. These have to be activated manually with "METHOD GAPW" in the 
QS section.
- For all-electron calculations, you need all-electron pseudo-potentials 
(see ALL_POTENTIALS in the CP2K data directory).
- If you want to run pseudo-potential calculations instead, use different 
basis sets (for instance in BASIS_MOLOPT* in CP2K's data directory)
- For periodic systems, you have to set the HF section manually with 
"POTENTIAL_TYPE TRUNCATED" in the INTERACTION_POTENTIAL section in the HF 
section. In addition, set the CUTOFF_RADIUS keyword in the same section to 
a bit less than half of the minimum height of the unit cell (beware that 
your cell is non-orthorhombic). This is independent of whether you run 
all-electron or pseudo-potential calculations.
- HF calculations are rather expensive such that there is the general 
recommendation to apply the auxiliary density matrix method. Activate and 
configure the AUXILIARY_DENSITY_MATRIX_METHOD section and add the BASIS 
AUX_FIT <smaller basis set> to your kinds. The smaller basis set should 
contain less diffuse functions than your primary basis set. For 
pseudo-potential calculations, checkout the BASIS_ADMM* files in CP2K's 
data directory. 
- optimize the parameters CUTOFF in the MGRID section, EPS_DEFAULT in the 
QS section and EPS_SCHWARZ in the HF/SCREENING section.
- Start from a pre-converged wave function, for instance using BLYP. You 
can use this calculation also to optimize the CUTOFF and EPS_DEFAULT 
parameters.
Best,
Frederick
BHARATHY R schrieb am Donnerstag, 6. Februar 2025 um 15:51:51 UTC+1:

> Hi everyone, I am new to CP2K and trying to optimize the SiO₂ surface, but 
> I am encountering errors. Can anyone help me with working on solid surfaces 
> in CP2K and optimizing the SiO₂ surface?. I am trying to optimize the SiO₂ 
> surface using the 6-311++G(d,p) basis set and the B3LYP functional.

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