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&input
title='Li-1s'
prefix='Li-1s/ld1',
zed=3,
config='1s2 2s1 2p0 3d-2'
iswitch=3,
dft='PBE'
nld=2,
eminld=-4,
emaxld=4,
deld=0.01d0,
rlderiv=2.45,
/
&inputp
pseudotype=3,
nlcc=.false.,
lloc=1,
file_pseudopw='Li.pbe-1s-paw_kj.UPF'
!zval=1
lpaw=.true.
lnc2paw=.false.
which_augfun ='PSQ' !'BESSEL'
rmatch_augfun= 2.0000
author='"Lorenzo Paulatto" <paulatto@sissa.it>'
tm = .true.
file_screen='Li-1s/ld1.scr'
!nX n l occ nrg rmin rcut
/
4
1S 1 0 2.00 0.00 1.00 1.80
2S 1 0 1.00 0.00 1.50 2.10
2S 1 0 0.00 0.05 1.50 2.10
2P 2 1 0.00 0.00 1.65 1.65
|
