*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 10000 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 1.70000 local.origin.ratio 2.00000 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 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 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=-454.7297485072565 (Hartree) NormRD= 0.0084016682001 SCF= 2 Eeigen=-454.2253744847705 (Hartree) NormRD= 0.0066156300800 SCF= 3 Eeigen=-454.2064954781529 (Hartree) NormRD= 0.0065234197107 SCF= 4 Eeigen=-452.8659949365821 (Hartree) NormRD= 0.0023230372170 SCF= 5 Eeigen=-452.1135079138612 (Hartree) NormRD= 0.0006966415075 SCF= 6 Eeigen=-452.1155356972080 (Hartree) NormRD= 0.0000112312667 SCF= 7 Eeigen=-452.0922106006205 (Hartree) NormRD= 0.0000007237688 SCF= 8 Eeigen=-452.0987778387292 (Hartree) NormRD= 0.0000000439583 SCF= 9 Eeigen=-452.0951618471192 (Hartree) NormRD= 0.0000000095469 SCF= 10 Eeigen=-452.0972244940787 (Hartree) NormRD= 0.0000000023916 SCF= 11 Eeigen=-452.0960323838088 (Hartree) NormRD= 0.0000000009230 SCF= 12 Eeigen=-452.0967749176625 (Hartree) NormRD= 0.0000000003069 SCF= 13 Eeigen=-452.0963765305569 (Hartree) NormRD= 0.0000000000691 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.2503545975209 n= 2 l= 0 -17.2165524341682 n= 2 l= 1 -14.2480110020161 n= 3 l= 0 -1.9863085191842 n= 3 l= 1 -1.2345922798573 n= 3 l= 2 -0.1255882243968 n= 4 l= 0 -0.1449527433862 n= 4 l= 1 -0.0237847697869 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -452.0963765305569 Ekin = 756.4534494626754 EHart = 318.8658145593599 Exc = -36.9245396178843 Eec = -1797.4309925818791 Etot = Ekin + EHart + Exc + Eec Etot = -759.0362681777281 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14451344230022 l mu 0 1 0.24492949030278 l mu 0 2 0.81806822774567 l mu 0 3 1.52365067319260 l mu 0 4 2.33586248730494 l mu 1 0 -1.23250717356962 l mu 1 1 -0.02296914706809 l mu 1 2 0.36910318396784 l mu 1 3 0.99514073476951 l mu 1 4 1.84036112028753 l mu 2 0 -0.12384051537699 l mu 2 1 0.17691618359879 l mu 2 2 0.62684376896132 l mu 2 3 1.29108268900222 l mu 2 4 2.17065744103473 l mu 3 0 0.29256137223513 l mu 3 1 0.76115224577949 l mu 3 2 1.42559373817737 l mu 3 3 2.28198248251795 l mu 3 4 3.31810105611407 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5