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Ni 28 ! Definition of material
GGA-PBE scalarrelativistic loggrid 2000 ! All-electrons calc.: GGA+scalar-relativstic - log.grid with 2000 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
0.5 ! 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
0. ! 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
0. ! Reference energy for this new d partial wave (Ryd)
n ! Do we add an additional s partial wave ? no
bloechl ! Scheme for PS partial waves and projectors
3 0. troulliermartins ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
2 ! Option for ABINIT file creation
default ! All parameters set to default for ABINIT file
0 ! End of file
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