Tag: GEO_OPT

The example input of water molecule ran into error

I tried to run the example file online by the command “cp2k.ssmp -o water.out water.inp &’, but the calculations aborted with the following error. Need your help. … …   SCF WAVEFUNCTION OPTIMIZATION   Step     Update method      Time    Convergence         Total energy    Change  …

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GEO_OPT towards higher energy with DFU+U method

Dear CP2K developers and users, I am running a geometry optimization job with DFT+U method. I cannot get convergence with MULLIKEN method but LOWDIN. The force and step criterion is reached, however, the system goes to higher energy during optimization. The output file is attched. I guess the force calculation…

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Unreal cell parameters obtained after CELL_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…

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Getting CP2K to print the COLVAR info

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

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Improving convergence for bulk Iron (bcc Fe)

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….

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howto:geometry_optimisation [CP2K Open Source Molecular Dynamics ] (2022)

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…

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MXene TI2CO2 monolayer GEO_OPT gets stuck

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…

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