1 &input 2 title='Pd' 3 prefix='Pd/ld1', 4 zed=46, 5 config='[Kr] 5s0 4d10 5p0 4f-2 6s-2 6p-2' 6 iswitch=3, 7 dft='PBE' 8 nld=3, 9 eminld=-4, 10 emaxld=4, 11 deld=0.01d0, 12 rlderiv=2.65, 13 / 14 &inputp 15 pseudotype=3, 16 nlcc=.true., 17 !new_core_ps = .true. 18 rcore=1.8 19 lloc= 1, 20 file_pseudopw='Pd.pbe-paw_kj.UPF' 21 zval=10 22 lpaw=.true. 23 lnc2paw=.false. 24 which_augfun ='BESSEL' 25 rmatch_augfun= 2.3000 26 author='"Lorenzo Paulatto" <paulatto@sissa.it>' 27 tm = .true. 28 file_screen='Pd/ld1.scr' 29!nX n l occ nrg rmin rcut 30 / 317 324D 3 2 10.00 0.00 2.00 2.45 334D 3 2 0.00 0.45 2.00 2.45 345S 1 0 0.00 0.00 2.00 2.45 355S 1 0 0.00 0.15 2.00 2.45 365P 2 1 0.00 0.00 2.00 2.55 375P 2 1 0.00 1.00 2.00 2.55 386P 2 1 -2.00 0.90 2.45 2.45 39