*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 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 0.50000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19124.4890575192585 (Hartree) NormRD=155823.7974558313144 SCF= 2 Eeigen=-15164.8794587035245 (Hartree) NormRD=212694.7505594541435 SCF= 3 Eeigen=-12159.8595029428852 (Hartree) NormRD=208635.2589175116154 SCF= 4 Eeigen=-12186.5188267179710 (Hartree) NormRD=186351.0577955565241 SCF= 5 Eeigen=-12393.2200082270174 (Hartree) NormRD=41506.2619523918765 SCF= 6 Eeigen=-11226.4312381208838 (Hartree) NormRD=5003.2107371876100 SCF= 7 Eeigen=-11067.5369000122973 (Hartree) NormRD=314.5236612235228 SCF= 8 Eeigen=-11313.6952411661332 (Hartree) NormRD= 29.3551088588404 SCF= 9 Eeigen=-11044.4437696517689 (Hartree) NormRD= 18.4994241640147 SCF= 10 Eeigen=-11472.1725040940983 (Hartree) NormRD= 26.9780860472665 SCF= 11 Eeigen=-11262.3318158824877 (Hartree) NormRD= 1.2876232243773 SCF= 12 Eeigen=-11194.1028457898701 (Hartree) NormRD= 0.1307624349991 SCF= 13 Eeigen=-11178.7400565211374 (Hartree) NormRD= 0.0507160913189 SCF= 14 Eeigen=-11177.9735121555932 (Hartree) NormRD= 0.0086429252173 SCF= 15 Eeigen=-11177.6017139741998 (Hartree) NormRD= 0.0003135411469 SCF= 16 Eeigen=-11176.6222034387320 (Hartree) NormRD= 0.0001233849716 SCF= 17 Eeigen=-11177.9816602698811 (Hartree) NormRD= 0.0002371475006 SCF= 18 Eeigen=-11177.3222919307937 (Hartree) NormRD= 0.0000075072001 SCF= 19 Eeigen=-11177.1854390234894 (Hartree) NormRD= 0.0000010990536 SCF= 20 Eeigen=-11177.1607071442049 (Hartree) NormRD= 0.0000002756226 SCF= 21 Eeigen=-11177.1624960066074 (Hartree) NormRD= 0.0000000166356 SCF= 22 Eeigen=-11177.1651059440374 (Hartree) NormRD= 0.0000000026926 SCF= 23 Eeigen=-11177.1624249795532 (Hartree) NormRD= 0.0000000010009 SCF= 24 Eeigen=-11177.1642057589961 (Hartree) NormRD= 0.0000000006723 SCF= 25 Eeigen=-11177.1616812110260 (Hartree) NormRD= 0.0000000011250 SCF= 26 Eeigen=-11177.1628937792248 (Hartree) NormRD= 0.0000000000242 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8584436184728 n= 2 l= 0 -494.9494167026309 n= 2 l= 1 -430.9076556914129 n= 3 l= 0 -118.0254854815032 n= 3 l= 1 -99.3413074983341 n= 3 l= 2 -77.6063506236212 n= 4 l= 0 -24.9330313702710 n= 4 l= 1 -18.8039627260652 n= 4 l= 2 -11.0370457025496 n= 4 l= 3 -2.7688607630530 n= 5 l= 0 -3.6868567144136 n= 5 l= 1 -2.0687234352920 n= 5 l= 2 -0.2460205511350 n= 6 l= 0 -0.2179370903826 n= 6 l= 1 -0.0107248963198 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11177.1628937792248 Ekin = 20234.4744451305814 EHart = 7158.4866315244226 Exc = -249.1537792585175 Eec = -45411.2904300944429 Etot = Ekin + EHart + Exc + Eec Etot = -18267.4831326979547 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21751098392748 l mu 0 1 0.23606480959124 l mu 0 2 0.89773591772763 l mu 0 3 1.76682186047316 l mu 0 4 2.75124624824766 l mu 1 0 -0.00992688511766 l mu 1 1 0.42294899622430 l mu 1 2 1.12709301398770 l mu 1 3 2.02670554684000 l mu 1 4 3.09760102851095 l mu 2 0 -0.24448847850430 l mu 2 1 0.23403719372698 l mu 2 2 0.78751275872808 l mu 2 3 1.60703018317790 l mu 2 4 2.67411062482980 l mu 3 0 0.36432569756053 l mu 3 1 0.90383265172854 l mu 3 2 1.69263951309829 l mu 3 3 2.73117648157555 l mu 3 4 3.99271470173338 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5