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 ...

Mar 10, 2024 · ... {NPAR}$) and $\texttt{KPAR}$. Picking the optimal number of MPI ranks depends on how many atoms/electrons your system has, the number of bands you're ...

Jan 19, 2024 · I am using VASP/5.4.4, one node is equal to 40 core. So for calculations, I used 3 nodes, what should be the NCORE and NPAR for INCAR file?

Oct 20, 2023 · The GPU port of VASP requires the use of real-space-projection operators (i.e., LREAL= Auto | .TRUE.). LCALCEPS=.TRUE. NCORE ≠ 1 (or equivalently: NPAR ...

Dec 18, 2023 · Hi there, I am posting for error when I calculating lattice dynamics using vasp 6.3.1 or 6.4.2. When I set IBRION=8, in the output file it shows "VASP ...

Mar 16, 2024 · This notebook compares the performance of the VASP TiO2 benchmark (pure DFT) between ARCHER and different configurations on ARCHER2. ... NPAR KPAR Bands 2 48 1 48 ...

Mar 28, 2024 · DOS Projection in Bader Volumes. This code projects the VASP Kohn-Sham wave fuctions onto atomic Bader volumes and calculates the corresponding density of ...

Oct 4, 2023 · Convergence testing of ground-state energy with respect to ENCUT (plane wave kinetic energy cutoff) (i.e. basis set size) and k-point density (specified in ...

Mar 2, 2024 · I'm currently working on phonon calculations using Phonopy and VASP DFPT approach with a 2x2x1 supercell. ... NPAR parallelization. Usually the INCAR file ...

Apr 16, 2024 · This work tackles the performance and energy consumption analysis of a legacy scientific application, the VASP (Vienna Ab-initio Simulation Package), an ap.