Calculation of orbital potential for spin block: up Type of potential: LDA+U Vorb applied to atom 1 orbit. numbers 2 Hybrid potential with 0.2000 of Fock exchange Exact exchange or hybrid metod for atom 1 1 1 0 1.605586 iat, atom, k, F^k Slater integral from lapw0, Ry 1 1 2 0.717305 1 1 4 0.441181 1 1 6 0.315085 1 1 1 0 0 -3.611740 -4.815653 iatorb, type, lm1, l, m, fexck, fvxck 1 1 2 2 0 0.054035 0.072047 1 1 3 2 2 0.013638 0.018184 1 1 4 -2 2 -0.006620 -0.008827 1 1 5 4 0 0.146014 0.194685 1 1 6 4 2 0.039603 0.052803 1 1 7 -4 2 -0.069588 -0.092784 1 1 8 4 4 -0.041226 -0.054968 1 1 9 -4 4 -0.112085 -0.149446 1 1 -3.345055 -4.460073 iatorb, type, integral of Exc, integral of Vxc end of OP input STRUCT file read VSP read Atom 1 L= 2 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 0.000000 Atom 1 density matrix for spin up , L= 2 Real part 0.67297 0.00000 -0.01161 0.00000 0.05667 0.00000 0.76094 0.00000 0.05399 0.00000 -0.01161 0.00000 0.38173 0.00000 -0.01161 0.00000 0.05399 0.00000 0.76094 0.00000 0.05667 0.00000 -0.01161 0.00000 0.67297 Imaginary part 0.00000 0.00000 -0.03706 0.00000 -0.15460 0.00000 0.00000 0.00000 0.07865 0.00000 0.03706 0.00000 0.00000 0.00000 -0.03706 0.00000 -0.07865 0.00000 0.00000 0.00000 0.15460 0.00000 0.03706 0.00000 0.00000 Atom 1 density matrix for spin down, L= 2 Real part 0.67298 0.00000 -0.01177 0.00000 0.05670 0.00000 0.76093 0.00000 0.05400 0.00000 -0.01177 0.00000 0.38168 0.00000 -0.01177 0.00000 0.05400 0.00000 0.76093 0.00000 0.05670 0.00000 -0.01177 0.00000 0.67298 Imaginary part 0.00000 0.00000 -0.03697 0.00000 -0.15461 0.00000 0.00000 0.00000 0.07865 0.00000 0.03697 0.00000 0.00000 0.00000 -0.03697 0.00000 -0.07865 0.00000 0.00000 0.00000 0.15461 0.00000 0.03697 0.00000 0.00000 atom 1 L= 2 projection of L on M= 0.000000 natom 2 PRATT Pratt mixing of old and new potential, coef.= 1.0000 nspin1 0.64991 nspin2 0.64990 nspintot 0.64990 0 1.605586 k, F^k 2 0.717305 k, F^k 4 0.441181 k, F^k 6 0.315085 k, F^k Ecorr 0.21634 Mult 2 ExHF -2.19110 ExcDFT -3.34505 Tr(rho.VHF) -4.38220 Tr(rho.VDFT) -4.45446 :EORB: 0.432677 Atom 1 spin up potential real part (Ry) M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Potential imaginary part (Ry) M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 0.00000 0.00000 PRATT mixing scheme with 1.000