*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C4.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00100 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.0791319229422 (Hartree) NormRD= 0.0085959337150 SCF= 2 Eeigen=-21.2047596642881 (Hartree) NormRD= 0.0075522384604 SCF= 3 Eeigen=-21.1634082405984 (Hartree) NormRD= 0.0065968108677 SCF= 4 Eeigen=-20.8562970703615 (Hartree) NormRD= 0.0016151092513 SCF= 5 Eeigen=-20.6389904058699 (Hartree) NormRD= 0.0002528336047 SCF= 6 Eeigen=-20.5386921819278 (Hartree) NormRD= 0.0000581972769 SCF= 7 Eeigen=-20.5007195983798 (Hartree) NormRD= 0.0000103557696 SCF= 8 Eeigen=-20.4950182921214 (Hartree) NormRD= 0.0000003606380 SCF= 9 Eeigen=-20.4940021815229 (Hartree) NormRD= 0.0000000141931 SCF= 10 Eeigen=-20.4937516933003 (Hartree) NormRD= 0.0000000006318 SCF= 11 Eeigen=-20.4937084800812 (Hartree) NormRD= 0.0000000000259 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.7862677446532 n= 2 l= 0 -0.3915008870573 n= 2 l= 1 -0.0690856083300 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20.4937084800812 Ekin = 37.7271185396867 EHart = 18.3877952433348 Exc = -4.8566351216220 Eec = -88.6025946463075 Etot = Ekin + EHart + Exc + Eec Etot = -37.3443159849079 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.39011018277569 l mu 0 1 0.81130901707249 l mu 0 2 2.63388291061935 l mu 0 3 5.04881131905110 l mu 0 4 8.02725844734673 l mu 1 0 -0.07095129904452 l mu 1 1 0.94202058205912 l mu 1 2 2.74310228860246 l mu 1 3 5.34301720803864 l mu 1 4 8.65059461770629 l mu 2 0 0.76646021065997 l mu 2 1 2.19405339417730 l mu 2 2 4.35499830994870 l mu 2 3 7.26701161561373 l mu 2 4 10.91056279359088 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5