============================================================ | pseudopotential report: version 5.0.1 date 6-25-1993 | ------------------------------------------------------------ | lead ceperley-alder exchange-corr | | z = 82. zv = 14. exfact = 0.00000 | | etot =-120.18074 | | index orbital occupation energy | | 1 520 10.00 -1.56 | | 2 600 2.00 -0.91 | | 3 610 2.00 -0.27 | | keyps = 3 ifpcor = 0 rinner = 1.0000 | | new generation scheme: | | nbeta = 6 kkbeta = 747 rcloc = 2.3000 | | ibeta l epsilon rcut | | 1 0 -0.91 2.50 | | 2 0 1.00 2.50 | | 3 1 -0.27 2.50 | | 4 1 2.00 2.50 | | 5 2 -1.56 2.30 | | 6 2 0.50 2.30 | | lloc = 3 eloc = 0.000 | | ifqopt = 2 nqf = 8 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================