*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.10000 local.origin.ratio 3.60000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-109.1483330999205 (Hartree) NormRD= 0.0270360978796 SCF= 2 Eeigen=-109.1598128281104 (Hartree) NormRD= 0.0185645289641 SCF= 3 Eeigen=-109.1570819956169 (Hartree) NormRD= 0.0184374939441 SCF= 4 Eeigen=-108.7597012015676 (Hartree) NormRD= 0.0046546292242 SCF= 5 Eeigen=-108.5744769992240 (Hartree) NormRD= 0.0005623493096 SCF= 6 Eeigen=-108.5300302022227 (Hartree) NormRD= 0.0000398474616 SCF= 7 Eeigen=-108.5197528386405 (Hartree) NormRD= 0.0000017301549 SCF= 8 Eeigen=-108.5191599647761 (Hartree) NormRD= 0.0000000607945 SCF= 9 Eeigen=-108.5187554794598 (Hartree) NormRD= 0.0000000019272 SCF= 10 Eeigen=-108.5188606371695 (Hartree) NormRD= 0.0000000001379 SCF= 11 Eeigen=-108.5187987679930 (Hartree) NormRD= 0.0000000000135 SCF= 12 Eeigen=-108.5188026756523 (Hartree) NormRD= 0.0000000000088 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -46.0720449782383 n= 2 l= 0 -2.9042191275785 n= 2 l= 1 -1.7053888930459 n= 3 l= 0 -0.1669705528716 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.5188026756523 Ekin = 199.3262788324847 EHart = 96.0264198942957 Exc = -15.4958807741223 Eec = -479.4345874774436 Etot = Ekin + EHart + Exc + Eec Etot = -199.5777695247855 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.90172901899265 l mu 0 1 -0.17213036606529 l mu 0 2 0.15382689979959 l mu 0 3 0.61724355253571 l mu 0 4 1.27383064197987 l mu 1 0 -1.69965122236395 l mu 1 1 -0.02218796184899 l mu 1 2 0.28138909119978 l mu 1 3 0.77991227189938 l mu 1 4 1.47317677671502 l mu 2 0 0.12686445775061 l mu 2 1 0.43978060726031 l mu 2 2 0.91618058490010 l mu 2 3 1.55361398978511 l mu 2 4 2.35459991348479 l mu 3 0 0.29048632207113 l mu 3 1 0.71570924777420 l mu 3 2 1.30817169131955 l mu 3 3 2.06423426008016 l mu 3 4 2.98241107477088 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5