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