1 &input 2 title='S' 3 prefix='S/ld1', 4 zed=16, 5 config='[Ne] 3s2 3p4 3d-2' 6 iswitch=3, 7 dft='PBE' 8 nld=3, 9 eminld=-4, 10 emaxld=4, 11 deld=0.01d0, 12 rlderiv=1.65, 13 / 14 &inputp 15 pseudotype=3, 16 nlcc=.true., 17 new_core_ps = .true. 18 rcore = 1.2 19 lloc=2, 20 file_pseudopw='S.pbe-paw_kj.UPF' 21 zval=6 22 lpaw=.true. 23 lnc2paw=.false. 24 which_augfun ='BESSEL' 25 rmatch_augfun= 1.4000 26 author='"Lorenzo Paulatto" <paulatto@sissa.it>' 27 tm=.true. 28 !bessel_vloc=.true. 29 file_screen='S/ld1.scr' 30!nX n l occ nrg rmin rcut 31 / 325 333S 1 0 2.00 0.00 1.50 1.60 343S 1 0 0.00 0.55 1.50 1.60 353P 2 1 4.00 0.00 1.50 1.60 363P 2 1 0.00 0.40 1.50 1.60 373D 3 2 -2.00 0.30 1.60 1.60 38