<div>Dear Bharathy,</div><div>Without knowing what the actual error is, I can only guess. Considering your input file, there are the following basic issues:</div><div>- 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.</div><div>- For all-electron calculations, you need all-electron pseudo-potentials (see ALL_POTENTIALS in the CP2K data directory).</div><div>- If you want to run pseudo-potential calculations instead, use different basis sets (for instance in BASIS_MOLOPT* in CP2K's data directory)</div><div>- 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.</div><div>- 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.
<div></div><div>- optimize the parameters CUTOFF in the MGRID section,
EPS_DEFAULT in the QS section and EPS_SCHWARZ in the HF/SCREENING
section.</div>
</div><div>- 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.</div><div>Best,</div><div>Frederick</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">BHARATHY R schrieb am Donnerstag, 6. Februar 2025 um 15:51:51 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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.</blockquote></div>
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