Terminal output

The standard output of VASP has several sections. Some examples for each are given below:

No of nodes, MPI ranks, OpenMP threads, and parallelization

The first output details rank, threading, and parallelization information. E.g with OpenMP threading:

running   16 mpi-ranks, with    4 threads/rank, on    1 nodes
distrk:  each k-point on    4 cores,    4 groups
distr:  one band on    1 cores,    4 groups

or without OpenMP threading, but NCORE set:

running   16 mpi-ranks, with    1 threads/rank, on    1 nodes
distrk:  each k-point on    4 cores,    4 groups
distr:  one band on    2 cores,    2 groups

Version number, build date, and executable type

Note that both the standard and the noncollinear version print out "complex", while the gamma-only version prints "gamma-only": vasp_std and vasp_ncl:

vasp.6.4.3 19Mar24 (build Sep 03 2024 17:30:01) complex

vasp_gam:

vasp.6.5.0 16Dec24 (build Feb 28 2025 14:30:48) gamma-only

Structure information

POSCAR found type information on POSCAR CoSiTi
POSCAR found :  3 types and       4 ions

ScaLAPACK

This line is present if VASP is installed with ScaLAPACK, which is a requirement for VASP 6.

scaLAPACK will be used

LDA part of correlation

The following line prints the implementation selected for the LDA XC energy. E.g.:

LDA part: xc-table for (Slater+PW92), standard interpolation

or

LDA part: xc-table for (Slater(with rela. corr.)+CA(PZ))
, standard interpolation

Reading the WAVECAR header

If a WAVECAR is present, the header is read now

found WAVECAR, reading the header

If the no of k-points changed, a warning is printed here

number of k-points has changed, file:    20 present:     8
trying to continue reading WAVECAR, but it might fail

Warning: In the case a WAVECAR is read in, but the number of k-points NK1 has changed to NK2, the orbitals of the last k-point of the WAVECAR will be used for all remaining k-points if NK2>NK1. If NK2<NK1, the first NK2 k-points from the WAVECAR will be mapped to the new k-points. In both cases the coordinates of k-points are not considered. Thus, if the no of k-points changes, it is not recommended to restart from a WAVECAR, but from a CHARGCAR file.

Input file check

If the input files POSCAR, INCAR, and KPOINTS are consistent, the following line is printed

POSCAR, INCAR and KPOINTS ok, starting setup