*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K11.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.565 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 11.00000 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=-351.2482553055514 (Hartree) NormRD= 0.0198009177794 SCF= 2 Eeigen=-350.8920935498986 (Hartree) NormRD= 0.0194475233454 SCF= 3 Eeigen=-350.9801696694108 (Hartree) NormRD= 0.0171819875719 SCF= 4 Eeigen=-351.6707588200051 (Hartree) NormRD= 0.0045992682670 SCF= 5 Eeigen=-351.3457090855908 (Hartree) NormRD= 0.0005537761265 SCF= 6 Eeigen=-351.3677172121900 (Hartree) NormRD= 0.0000361333114 SCF= 7 Eeigen=-351.3565150480704 (Hartree) NormRD= 0.0000016044885 SCF= 8 Eeigen=-351.3692939163819 (Hartree) NormRD= 0.0000001045430 SCF= 9 Eeigen=-351.3673975473217 (Hartree) NormRD= 0.0000000126116 SCF= 10 Eeigen=-351.3698087897422 (Hartree) NormRD= 0.0000000033151 SCF= 11 Eeigen=-351.3688483772470 (Hartree) NormRD= 0.0000000009309 SCF= 12 Eeigen=-351.3694645332271 (Hartree) NormRD= 0.0000000002753 SCF= 13 Eeigen=-351.3691741683777 (Hartree) NormRD= 0.0000000000435 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.4764709080982 n= 2 l= 0 -12.8594036090394 n= 2 l= 1 -10.3023721846294 n= 3 l= 0 -1.2930389001525 n= 3 l= 1 -0.7065520695719 n= 4 l= 0 -0.0913711171808 n= 4 l= 1 -0.0242324999988 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -351.3691741683777 Ekin = 596.4122760357279 EHart = 257.3354932363869 Exc = -31.6496044953941 Eec = -1420.5937336756926 Etot = Ekin + EHart + Exc + Eec Etot = -598.4955688989719 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.29240706267886 l mu 0 1 -0.09906050523503 l mu 0 2 0.07244794042026 l mu 0 3 0.32423106581341 l mu 0 4 0.67519226748534 l mu 1 0 -0.70538857365816 l mu 1 1 -0.02381697419449 l mu 1 2 0.14974432867786 l mu 1 3 0.42547180774425 l mu 1 4 0.80225780023096 l mu 2 0 0.03064428100081 l mu 2 1 0.16569199985931 l mu 2 2 0.38339250220760 l mu 2 3 0.70207995945644 l mu 2 4 1.11920135180499 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5