Ni 28                                       ! Definition of material
GGA-PBE scalarrelativistic loggrid 700      ! All-electrons calc.: GGA+scalar-relativstic - log.grid with 700 pts
4 4 3 0 0 0                                 ! Max. n per angular momentum: 4s 3p 3d
3 2 8                                       ! Partially occupied states: 3d: occ=8
4 1 0                                       !                            4p: occ=0
0 0 0                                       !             End of occupation section
c                                           ! 1s: core state
c                                           ! 2s: core state
c                                           ! 3s: core state
v                                           ! 4s: valence state
c                                           ! 2p: core state
c                                           ! 3p: core state
v                                           ! 4p: valence state
v                                           ! 3d: valence state
2                                           ! Max. l for partial waves basis
2.3                                         ! r_PAW radius
y                                           ! Do we add an additional s partial wave ? yes
3.                                          ! Reference energy for this new s partial wave (Ryd)
n                                           ! Do we add an additional s partial wave ? no
y                                           ! Do we add an additional p partial wave ? yes
4.                                          ! Reference energy for this p new partial wave (Ryd)
n                                           ! Do we add an additional p partial wave ? no
y                                           ! Do we add an additional d partial wave ? yes
1.                                          ! Reference energy for this new d partial wave (Ryd)
n                                           ! Do we add an additional s partial wave ? no
custom rrkj                                 ! Scheme for PS partial waves and projectors
3 0. troulliermartins                       ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
2.2                                         ! r_c matching radius for first  s partial wave
2.2                                         ! r_c matching radius for second s partial wave
2.3                                         ! r_c matching radius for first  p partial wave
2.3                                         ! r_c matching radius for second p partial wave
2.3                                         ! r_c matching radius for first  d partial wave
2.3                                         ! r_c matching radius for second d partial wave
XMLOUT                                      ! Option for XML dataset creation
default                                     ! All parameters set to default for XML dataset
END                                         ! End of file
