Oct 18, 2023 · This algorithm performs standard SCF steps during the direct optimization steps in order to determine an optimal rotation matrix between occupied and unoccupied ...

Jul 16, 2024 · Description: the ALGO tag is a convenient option to specify the electronic minimization algorithm (as of VASP.4.5) and/or to select the type of GW calculations.

Mar 10, 2024 · I've been working on SCF calculations using VASP, and I've noticed that even with the following INCAR settings, I'm not seeing eigenvalues close to 1 or 0 ...

Mar 14, 2024 · “VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.” The approach ...

Oct 9, 2023 · Hi everyone, I'm new to VASP and have been trying to do NEB calculation. I was able to go over all steps, but ended up with weird energies.

Jan 21, 2024 · ... VASP. As I calculated the energies and plotted them I saw that the energy ... IALGO = 38 # Electronic algorithm minimization ADDGRID = .TRUE. # Improve ...

Jul 4, 2024 · Open in Web IDE . Quickly and easily edit multiple files in your project. Edit single file Edit this file only.

Mar 1, 2024 · In the first part we will prepare the mental state by identifying the different steps we need to perform in order to calculate the bulk modulus using VASP.

Sep 20, 2023 · Does anybody here know how to do spin orbital coupling through VASP? Please can anybody send me some important file as INCAR KPOINTS and other files that are ...

Mar 19, 2024 · (This corresponds to an IALGO of 38, 58, 58, 68, 90, respectively). ... LCORR must be set to True (the VASP default) for calculations with IALGO = 58.