Category:Output files: Difference between revisions
No edit summary |
No edit summary |
||
| Line 12: | Line 12: | ||
| {{FILE|CHGCAR}} || Same as CHG but it contains also one-center occupancies. Should be used to restart VASP from existing charge density. | | {{FILE|CHGCAR}} || Same as CHG but it contains also one-center occupancies. Should be used to restart VASP from existing charge density. | ||
|- | |- | ||
| {{FILE|CONTCAR}} || | | {{FILE|CONTCAR}} || Is the updated {{TAG|POSCAR}} file after each calculation, whether ionic movement was performed or not. | ||
|- | |- | ||
| {{FILE|DOSCAR}} || | | {{FILE|DOSCAR}} || Contains DOS and integrated DOS. | ||
|- | |- | ||
| {{FILE|EIGENVAL}} || | | {{FILE|EIGENVAL}} || Contains Kohn-Sham eigenvalues for each k point after the end of the calculation. | ||
|- | |- | ||
| {{FILE|ELFCAR}} || | | {{FILE|ELFCAR}} || Contains electron localization function. | ||
|- | |- | ||
| {{FILE|IBZKPT}} || | | {{FILE|IBZKPT}} || Contains k-point coordinates and weights. | ||
|- | |- | ||
| {{FILE|LOCPOT}} || | | {{FILE|LOCPOT}} || Contains total local potential in eV. | ||
|- | |- | ||
| {{FILE|OSZICAR}} || | | {{FILE|OSZICAR}} || Information on each electronic and ionic SCF step. | ||
|- | |- | ||
| {{FILE|OUTCAR}} || | | {{FILE|OUTCAR}} || Main output file. | ||
|- | |- | ||
| {{FILE|PARCHG}} || | | {{FILE|PARCHG}} || | ||
Revision as of 13:30, 27 February 2019
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.
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 PCDAT PROCAR PROOUT TMPCAR vasprun.xml Wxxxx.tmp WAVECAR WAVEDER WFULLxxxx.tmp XDATCAR
Pages in category "Output files"
The following 12 pages are in this category, out of 12 total.