*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< 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 7 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 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=-458.2800545146083 (Hartree) NormRD= 0.9509280849194 SCF= 2 Eeigen=-457.7643001569228 (Hartree) NormRD= 0.8592515590260 SCF= 3 Eeigen=-457.6934583228568 (Hartree) NormRD= 0.8401268617885 SCF= 4 Eeigen=-455.0205509019312 (Hartree) NormRD= 0.1813441458552 SCF= 5 Eeigen=-453.9930191777166 (Hartree) NormRD= 0.0411415092343 SCF= 6 Eeigen=-453.9353085469733 (Hartree) NormRD= 0.0019283792169 SCF= 7 Eeigen=-453.8689166035940 (Hartree) NormRD= 0.0000635276421 SCF= 8 Eeigen=-453.8945000662942 (Hartree) NormRD= 0.0000029126926 SCF= 9 Eeigen=-453.8770990878326 (Hartree) NormRD= 0.0000002337820 SCF= 10 Eeigen=-453.8878012966779 (Hartree) NormRD= 0.0000000661567 SCF= 11 Eeigen=-453.8814635895511 (Hartree) NormRD= 0.0000000227852 SCF= 12 Eeigen=-453.8853447063534 (Hartree) NormRD= 0.0000000098722 SCF= 13 Eeigen=-453.8828366969124 (Hartree) NormRD= 0.0000000038291 SCF= 14 Eeigen=-453.8844110164401 (Hartree) NormRD= 0.0000000028525 SCF= 15 Eeigen=-453.8832904190743 (Hartree) NormRD= 0.0000000007624 SCF= 16 Eeigen=-453.8839429479402 (Hartree) NormRD= 0.0000000002509 SCF= 17 Eeigen=-453.8836316040343 (Hartree) NormRD= 0.0000000000154 SCF= 18 Eeigen=-453.8836501280715 (Hartree) NormRD= 0.0000000000074 SCF= 19 Eeigen=-453.8836503248197 (Hartree) NormRD= 0.0000000000073 SCF= 20 Eeigen=-453.8836504066511 (Hartree) NormRD= 0.0000000000073 SCF= 21 Eeigen=-453.8836504883188 (Hartree) NormRD= 0.0000000000072 SCF= 22 Eeigen=-453.8836505698198 (Hartree) NormRD= 0.0000000000072 SCF= 23 Eeigen=-453.8836506511537 (Hartree) NormRD= 0.0000000000072 SCF= 24 Eeigen=-453.8836507323201 (Hartree) NormRD= 0.0000000000072 SCF= 25 Eeigen=-453.8836508133237 (Hartree) NormRD= 0.0000000000071 SCF= 26 Eeigen=-453.8836508941664 (Hartree) NormRD= 0.0000000000071 SCF= 27 Eeigen=-453.8836509748419 (Hartree) NormRD= 0.0000000000071 SCF= 28 Eeigen=-453.8836510553535 (Hartree) NormRD= 0.0000000000070 SCF= 29 Eeigen=-453.8836511357025 (Hartree) NormRD= 0.0000000000070 SCF= 30 Eeigen=-453.8836512158844 (Hartree) NormRD= 0.0000000000070 SCF= 31 Eeigen=-453.8836512959075 (Hartree) NormRD= 0.0000000000070 SCF= 32 Eeigen=-453.8836513757682 (Hartree) NormRD= 0.0000000000069 SCF= 33 Eeigen=-453.8836514554616 (Hartree) NormRD= 0.0000000000069 SCF= 34 Eeigen=-453.8836515350008 (Hartree) NormRD= 0.0000000000069 SCF= 35 Eeigen=-453.8836516143713 (Hartree) NormRD= 0.0000000000068 SCF= 36 Eeigen=-453.8836516935822 (Hartree) NormRD= 0.0000000000068 SCF= 37 Eeigen=-453.8836517726366 (Hartree) NormRD= 0.0000000000068 SCF= 38 Eeigen=-453.8836518515280 (Hartree) NormRD= 0.0000000000068 SCF= 39 Eeigen=-453.8836519302588 (Hartree) NormRD= 0.0000000000067 SCF= 40 Eeigen=-453.8836520088284 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -161.0745335360800 n= 2 l= 0 -17.3550828474080 n= 2 l= 1 -14.2408385913316 n= 3 l= 0 -1.9810816858854 n= 3 l= 1 -1.2089482259766 n= 3 l= 2 -0.0979230832202 n= 4 l= 0 -0.1328059415061 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -453.8836520088284 Ekin = 766.5759003922582 EHart = 320.6769098663248 Exc = -37.1429801462471 Eec = -1812.6730445974697 Etot = Ekin + EHart + Exc + Eec Etot = -762.5632144851338 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.97946681537517 l mu 0 1 -0.13440682544912 l mu 0 2 0.25591977626568 l mu 0 3 0.85900092242075 l mu 0 4 1.68804485090596 l mu 1 0 -1.20686514596457 l mu 1 1 -0.01024645333524 l mu 1 2 0.38208313254660 l mu 1 3 1.00858002243386 l mu 1 4 1.85405500330622 l mu 2 0 -0.09620008134342 l mu 2 1 0.19176809671980 l mu 2 2 0.64369321029737 l mu 2 3 1.31317664271150 l mu 2 4 2.20096924732923 l mu 3 0 0.30160202633599 l mu 3 1 0.75482568932256 l mu 3 2 1.37818343434645 l mu 3 3 2.17896315178627 l mu 3 4 3.16764223893400 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5