*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 2.00000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.20000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.18000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-401.4210258879053 (Hartree) NormRD= 0.0294692726736 SCF= 2 Eeigen=-400.9939635264021 (Hartree) NormRD= 0.0201726940249 SCF= 3 Eeigen=-400.9838533718837 (Hartree) NormRD= 0.0200412385377 SCF= 4 Eeigen=-399.4397093578842 (Hartree) NormRD= 0.0053681131242 SCF= 5 Eeigen=-398.8498019403049 (Hartree) NormRD= 0.0005512898040 SCF= 6 Eeigen=-398.7040929360685 (Hartree) NormRD= 0.0000351042046 SCF= 7 Eeigen=-398.6432434438715 (Hartree) NormRD= 0.0000012804755 SCF= 8 Eeigen=-398.6409267471243 (Hartree) NormRD= 0.0000000787963 SCF= 9 Eeigen=-398.6362284216032 (Hartree) NormRD= 0.0000000074240 SCF= 10 Eeigen=-398.6376500945366 (Hartree) NormRD= 0.0000000018548 SCF= 11 Eeigen=-398.6367699507057 (Hartree) NormRD= 0.0000000004038 SCF= 12 Eeigen=-398.6371728238915 (Hartree) NormRD= 0.0000000001012 SCF= 13 Eeigen=-398.6370905515464 (Hartree) NormRD= 0.0000000000700 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -143.8517203371494 n= 2 l= 0 -14.8916511693703 n= 2 l= 1 -12.1284991659544 n= 3 l= 0 -1.5548521322665 n= 3 l= 1 -0.8875591315811 n= 3 l= 2 0.0420941061840 n= 4 l= 0 -0.0234108379224 n= 4 l= 1 0.1161405921401 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -398.6370905515464 Ekin = 674.0670299675086 EHart = 288.4601870386363 Exc = -34.3092019072913 Eec = -1604.2419882417275 Etot = Ekin + EHart + Exc + Eec Etot = -676.0239731428741 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.55400074697888 l mu 0 1 -0.06211887535973 l mu 0 2 0.53837197803787 l mu 0 3 1.47423203471142 l mu 0 4 2.74154043649690 l mu 1 0 -0.88492819979997 l mu 1 1 0.12019155166127 l mu 1 2 0.82907397009266 l mu 1 3 1.90292382131704 l mu 1 4 3.29876881851141 l mu 2 0 0.04361256123924 l mu 2 1 0.42621131574106 l mu 2 2 1.21417128841435 l mu 2 3 2.37996117461240 l mu 2 4 3.89779983011276 l mu 3 0 0.49849315033057 l mu 3 1 1.21569054976055 l mu 3 2 2.19336439394425 l mu 3 3 3.48792524248765 l mu 3 4 5.12345596984492 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5