| O 8 | Generic file name - Atomic charge |
| GGA-PBE loggrid 2001 | Ex-correlation functional ; Use of a logarithmic grid with 2001 points |
| 2 2 0 0 0 | Maximum n quantum numbers for s,p,d,f,g |
| 2 1 4 | n, l, occupation - only for non fully occupied shells (here 2p) |
| 0 0 0 | End occupations of partially occupied shells |
| c | Core state 1s |
| v | Valence state 2s |
| v | Valence state 2p |
| 1 | lmax |
| 1.41 | PAW sphere radius (rc=1.41 bohr) |
| y | do we add a l=0 partial wave ? |
| 2. | Energy for this new l=0 partial wave (2 Ry) |
| n | End of additional l=0 basis functions |
| y | do we add a l=1 partial wave ? |
| 2. | Energy for this new l=1 partial wave (2 Ry) |
| n | End of additional l=1 basis functions |
| VANDERBILT | Use of D. Vanderbilt's scheme to generate projectors |
| 2 0. | Use of Martins-Trouiller scheme to pseudize Vloc with l=2, E=0 Ry |
| 1,41 | Matching radius used to get first l=0 pseudo partial wave |
| 1,41 | Matching radius used to get 2nd l=0 pseudo partial wave |
| 1,41 | Matching radius used to get first l=1 pseudo partial wave |
| 1,41 | Matching radius used to get 2nd l=1 pseudo partial wave |
| 0 | Exit |