Dear Users, I met a problem when i tried to construct a NCPP of Al using ld1. In this PP, the 2s and 2p orbitals should be considered as valence orbitals. I used the input file below, but the generated PP did not work well according to my test for the crystal constal and bulk modulus for Al crystal. I found the energies of orbitals in PPs are not equal to the energies of all electron calculation. We can find the information in the output file of ld1.x:
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 2S 1( 2.00) -7.94999 -6.17363 -1.77636 2 1 2P 1( 6.00) -5.11868 -3.82463 -1.29405 2 0 3S 1( 2.00) -0.56982 -0.49211 -0.07771 3 1 3P 1( 1.00) -0.19934 -0.16136 -0.03798 It is shown that the difference is so large. Lorenzo suggested to add more projectors of 3S and 3P, but the problem seems to be there. So, how can i solve this problem? Any suggestion is much appreciated. The input file: &input title='Al', zed=13.0, rel=1, config='[He] 2s2 2p6 3s2 3p1 3d-2' iswitch=3, dft='PBE', / &inputp lloc=2, pseudotype=2, nlcc = .true. tm = .true. , file_pseudopw='Al.pbe-tm-nc.UPF', / 5 2S 1 0 2.00 0.00 2.00 2.00 2P 2 1 6.00 0.00 2.00 2.00 3S 2 0 2.00 0.00 2.40 2.40 3P 3 1 1.00 0.00 2.70 2.70 3D 5 2 -2.00 0.25 2.30 2.30 ------------------------------ ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------