1 &input 2 title='Cu' 3 prefix='Cu/ld1', 4 zed=29, 5 config='[Ar] 4s1.0 3d10.0 4p0.0 5p-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=1.6 19 lloc= 1, 20 file_pseudopw='Cu.pbe-paw_kj.UPF' 21 zval=11 22 lpaw=.true. 23 lnc2paw=.false. 24 which_augfun ='BESSEL' 25 rmatch_augfun= 2.0000 26 author='"Lorenzo Paulatto" <paulatto@sissa.it>' 27 tm = .true. 28 file_screen='Cu/ld1.scr' 29!nX n l occ nrg rmin rcut 30 / 317 323D 3 2 10.00 0.00 2.00 2.10 333D 3 2 0.00 0.15 2.00 2.10 344S 1 0 1.00 0.00 2.00 2.10 354S 1 0 0.00 0.20 2.00 2.10 364P 2 1 0.00 0.00 2.00 2.30 374P 2 1 0.00 0.50 2.00 2.30 385P 2 1 -2.00 0.60 2.20 2.20 39