Tag: GEO_OPT

Dear all, I have been trying to optimize a unit cell of the 2D semiconductor CrSBr using GPW method implemented in CP2K. The initial cell parameters were a = 3.6 A, b = 4.8 A and c = 25.0 A (obtained from previous calculations with Quantum Espresso and in good…

Getting CP2K to print the COLVAR info – Matter Modeling Stack Exchange …

Dear CP2K users, I’m struggling with convergence for bulk Fe, i.e. 3x3x3 supercell containing 54 Fe atoms. I wanted to simulate adsorption of different organic molecules on Fe(100) slab later, so this is my starting point. During GEO_OPT or CELL_OPT runs I sporadically encounter SCF issues like this: …    33 Broy./Diag….

Introduction This tutorial is designed to illustrate how to relax the structureof a system (without changing the cell dimensions) using CP2K. Weuse the relaxation of a water (H\(_2\)O) molecule as an example. The example files are contained in geometry_optimisation.tgz that comes with this tutorial. The calculation was carried out with…

Hello All, I created a Ti2CO2 monolayer (MXene)  that I will attach as an xyz file. I want to run GEO_OPT on this structure with periodic boundary conditions only in the XY directions. In my output RESULTS file  the first SCF converges in 106 steps, but then the file is…