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|
&input
title='F'
prefix='F/ld1',
zed=9,
config='[He] 2s2 2p5 3d-2'
iswitch=3,
dft='PBE'
nld=3,
eminld=-4,
emaxld=4,
deld=0.01d0,
rlderiv=1.65,
/
&inputp
pseudotype=3,
nlcc=.true.,
new_core_ps = .true.
rcore=0.8
lloc=2,
file_pseudopw='F.pbe-paw_kj.UPF'
zval=7
lpaw=.true.
lnc2paw=.false.
which_augfun ='BESSEL'
rmatch_augfun= 1.0000
author='"Lorenzo Paulatto" <paulatto@sissa.it>'
tm=.true.
file_screen='F/ld1.scr'
!nX n l occ nrg rmin rcut
/
5
2S 1 0 2.00 0.00 1.00 1.45
2S 1 0 0.00 0.05 1.00 1.45
2P 2 1 5.00 0.00 1.00 1.60
2P 2 1 0.00 0.10 1.00 1.60
3D 3 2 -2.00 0.15 1.30 1.30
&test
ecutmin = 10
ecutmax = 60
decut=2
/
2
2S 1 0 2.00 0.00 1.00 1.60
2P 2 1 5.00 0.00 1.00 1.60
|
