! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine tabd (nt, occ_loc) !----------------------------------------------------------------------- ! ! This routine is a table (far from being complete) for the total number ! of localized electrons in transition metals or rare earths ! (PPs usually are built on non physical configurations) ! USE kinds, ONLY: DP USE uspp_param, ONLY: upf implicit none real(DP) :: occ_loc ! output: the total number of d electrons integer :: nt SELECT CASE( TRIM(ADJUSTL(upf(nt)%psd)) ) ! ! TRANSITION METALS ! CASE( 'V', 'Nb', 'Ta' ) occ_loc = 3.d0 ! CASE( 'Cr', 'Mo', 'W' ) occ_loc = 5.d0 ! CASE( 'Mn', 'Tc', 'Re' ) occ_loc = 5.d0 ! CASE( 'Fe', 'Ru', 'Os' ) occ_loc = 6.d0 ! CASE( 'Co', 'Rh', 'Ir' ) occ_loc = 7.d0 ! CASE( 'Ni', 'Pd', 'Pt' ) occ_loc = 8.d0 ! CASE( 'Cu', 'Ag', 'Au' ) occ_loc = 10.d0 ! CASE( 'Zn', 'Cd', 'Hg' ) occ_loc = 10.d0 ! ! RARE EARTHS ! CASE( 'Ce', 'Th' ) occ_loc = 2.d0 ! CASE( 'Pr', 'Pa' ) occ_loc = 3.d0 ! CASE( 'Nd', 'U' ) occ_loc = 4.d0 ! CASE( 'Pm', 'Np' ) occ_loc = 5.d0 ! CASE( 'Sm', 'Pu' ) occ_loc = 6.d0 ! CASE( 'Eu', 'Am' ) occ_loc = 6.d0 ! CASE( 'Gd', 'Cm' ) occ_loc = 7.d0 ! CASE( 'Tb', 'Bk' ) occ_loc = 8.d0 ! CASE( 'Dy', 'Cf' ) occ_loc = 9.d0 ! CASE( 'Ho', 'Es' ) occ_loc =10.d0 ! CASE( 'Er', 'Fm' ) occ_loc =11.d0 ! CASE( 'Tm', 'Md' ) occ_loc =12.d0 ! CASE( 'Yb', 'No' ) occ_loc =13.d0 ! CASE( 'Lu', 'Lr' ) occ_loc =14.d0 ! ! OTHER ELEMENTS ! CASE( 'C' ) occ_loc = 2.d0 ! CASE( 'N' ) occ_loc = 3.d0 ! CASE( 'O' ) occ_loc = 4.d0 ! CASE( 'H' ) occ_loc = 1.d0 ! ! NOT INSERTED ! CASE DEFAULT occ_loc = 0.d0 call errore ('tabd', 'pseudopotential not yet inserted', 1) ! END SELECT return end subroutine tabd