5.15 DOSCAR file

The file DOSCAR contains the DOS and integrated DOS The units are ``number of states/unit cell''. For dynamic simulations and relaxations, an averaged DOS and an averaged integrated DOS is written to the file. For a description of how the averaging is done see 7.18, 7.32). The first few lines of the DOSCAR file are made up by a header, which is followed by NDOS lines holding three data

 energy     dos     integrated_dos

For spin-polarized calculations each line holds five data

 energy     dos(up) dos(dwn)  integrated_dos(up) integrated_dos(dwn)

If RWIGS (Wigner Seitz radii, see section 7.29) is set in the INCAR file, a l- and site-projected DOS is calculated and also written to the file DOSCAR. One set of data is written for each ion, each set of data holds NDOS lines with the following data

 energy s-dos p-dos d-dos

and

 energy s-dos(up) p-dos(up) d-dos(up) s-dos(dwn) p-dos(dwn) d-dos(dwn)

for the non spin-polarized and spin polarized case respectively. The units of the l- and site projected DOS are states/atom. Please mind, that the site projected DOS is not evaluated in the parallel version if NPAR 1.

Mind: For relaxations the DOSCAR is usually useless. If you want to get an accurate DOS for the final configuration copy CONTCAR to POSCAR and make another static (ISTART=1; NSW=0) calculation.