1 &input 2 title='Be' 3 prefix='Be/ld1', 4 zed=4, 5 config='[He] 2s2 2p0 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=1.40 19 lloc=2, 20 file_pseudopw='Be.pbe-paw_kj.UPF' 21 zval=2 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 file_screen='Be/ld1.scr' 29!nX n l occ nrg rmin rcut 30 / 315 322S 1 0 2.00 0.00 1.50 1.60 332S 1 0 0.00 1.05 1.50 1.60 342P 2 1 0.00 0.00 1.50 1.60 352P 2 1 0.00 0.10 1.50 1.60 363D 3 2 -2.00 0.15 1.60 1.60 37