Jan 19, 2024 · Now for NPAR , VASP wiki recommendation is to set NPAR = square root of (number of processor cores) , keep that recommendation in mind but you should also know ...

Aug 3, 2024 · Hello VASP community, I am currently working on a project that involves using the RMM-DIIS algorithm for molecular dynamics (IBRION=5).

Mar 10, 2024 · In this note, I will be discussing how to optimize VASP's parallelism. I will mainly focus on how to properly set the KPAR and NCORE tags on pure MPI ...

Oct 16, 2024 · VASP makes use of parallel machines splitting the calculation into many tasks, that communicate with each other using MPI.

Dec 15, 2023 · NPAR=4 causes VASP to create 4 band groups within each k-point group, and dis- tribute the workload for the bands as evenly as possible among the band groups.

Apr 30, 2024 · VASP5 can perform an analogous form of parrellisation using the NPAR tag in the INCAR , however. For more information on how to use NPAR see VASP's ...

Mar 28, 2024 · This code projects the VASP Kohn-Sham wave fuctions onto atomic Bader volumes and calculates the corresponding density of states (DOS) within these volumes.

Oct 9, 2024 · VaspJob now includes the auto_npar and auto_gamma options, which automatically optimizes the NPAR setting to be sqrt(number of cores) as per the VASP ...

Oct 6, 2024 · There are a number of possibilities causing this error outside of your calculation, such as limitations in the environment where you're running your calc etc.

Oct 22, 2024 · This package implements modules for input and output to and from VASP. It imports the key classes form both vasp_input and vasp_output.