Category:Output files: Difference between revisions

The main output file of VASP is the OUTCAR. The vasprun.xml contains similar information but in an xml format. The OSZICAR file contains the total energies of the electronic and ionic SCF steps, and it is useful for the monitoring of the calculation.

When HDF5 support is enabled, a vaspout.h5 file is produced containing the main results of the VASP calculation.

Here is a comprehensive list of all important output files:

BSEFATBAND	BSE eigenvalues used for "fatband" plots.
CHG	Contains charge density, lattice vectors and atomic coordinates. Should be used for visualization.
CHGCAR	Same as CHG but it contains also one-center occupancies. Should be used to restart VASP from existing charge density.
CONTCAR	Is the updated POSCAR file after each calculation, whether ionic movement was performed or not.
DOSCAR	Contains DOS and integrated DOS.
EIGENVAL	Contains Kohn-Sham eigenvalues for each k point after the end of the calculation.
ELFCAR	Contains electron localization function.
IBZKPT	Contains k-point coordinates and weights.
LOCPOT	Contains total local potential in eV.
OSZICAR	Information on each electronic and ionic SCF step.
OUTCAR	Main output file.
PARCHG	Contains partial charge densities.
PCDAT	Contains the pair correlation function.
PROCAR	Contains spd and site-projected wave function character.
PROOUT	Contains projection of wavefunction onto spherical harmonics.
REPORT	Contains output of various molecular dynamics caculations (umbrella integration, etc.).
TMPCAR	Contains wavefunction and ionic positions of previous ionic step.
vasprun.xml	Main output file in xml format.
vaspout.h5	Main output file in hdf5 format. Required for the postprocessing with py4vasp.
vaspwave.h5	Contains charge density and wave functions when output is directed to hdf5.
Wxxxx.tmp	Contains diagonal elements of screened exchange in BSE calculations.
WAVECAR	Binary file containing information such as wave function coefficients, eigenvalues, Fermi weights, etc.
WAVEDER	Contains derivative of wave functions with respect to k point.
WFULLxxxx.tmp	Store full screened exchange in BSE calculations.
XDATCAR	Contains ionic configuration for each output step of molecular dynamics simulations.