*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-14658.8737988162611 (Hartree) NormRD=215467.8557482087344 SCF= 2 Eeigen=-12535.4108676602700 (Hartree) NormRD=219383.0675262681616 SCF= 3 Eeigen=-12310.4014555032663 (Hartree) NormRD=206196.3682729543361 SCF= 4 Eeigen=-12322.8538879654334 (Hartree) NormRD=199135.6554248592583 SCF= 5 Eeigen=-12638.1008247349218 (Hartree) NormRD=93527.0266065567412 SCF= 6 Eeigen=-12222.3851438453621 (Hartree) NormRD=41009.0575491898780 SCF= 7 Eeigen=-11498.8373547126612 (Hartree) NormRD=20129.5795240649531 SCF= 8 Eeigen=-11375.0760179063745 (Hartree) NormRD=9446.1081827875078 SCF= 9 Eeigen=-11317.4926920931248 (Hartree) NormRD=4446.0553036794518 SCF= 10 Eeigen=-11295.1135139499638 (Hartree) NormRD=2099.8902255572857 SCF= 11 Eeigen=-11289.1642357778292 (Hartree) NormRD=995.3798507118598 SCF= 12 Eeigen=-11289.7190479565143 (Hartree) NormRD=473.4989220742827 SCF= 13 Eeigen=-11292.1259821229942 (Hartree) NormRD=225.9849165086983 SCF= 14 Eeigen=-11294.4515093239133 (Hartree) NormRD=108.1775739909564 SCF= 15 Eeigen=-11296.1017769396203 (Hartree) NormRD= 51.9232011677976 SCF= 16 Eeigen=-11297.0833175025909 (Hartree) NormRD= 24.9803985146141 SCF= 17 Eeigen=-11297.5895808410787 (Hartree) NormRD= 12.0445618171200 SCF= 18 Eeigen=-11297.8089270245255 (Hartree) NormRD= 5.8170476375846 SCF= 19 Eeigen=-11297.8725047877178 (Hartree) NormRD= 2.8137369607875 SCF= 20 Eeigen=-11297.8604285540205 (Hartree) NormRD= 1.3627903926571 SCF= 21 Eeigen=-11297.8158734916196 (Hartree) NormRD= 0.6607822486991 SCF= 22 Eeigen=-11297.7623254606006 (Hartree) NormRD= 0.3206969235985 SCF= 23 Eeigen=-11297.7107114240207 (Hartree) NormRD= 0.1557662602756 SCF= 24 Eeigen=-11297.6656871745763 (Hartree) NormRD= 0.0757073299950 SCF= 25 Eeigen=-11297.6287037272905 (Hartree) NormRD= 0.0368162501413 SCF= 26 Eeigen=-11297.5993302987026 (Hartree) NormRD= 0.0179116760395 SCF= 27 Eeigen=-11297.5764288773789 (Hartree) NormRD= 0.0087175257614 SCF= 28 Eeigen=-11297.5591004248636 (Hartree) NormRD= 0.0042440444651 SCF= 29 Eeigen=-11297.5461187488181 (Hartree) NormRD= 0.0020666671973 SCF= 30 Eeigen=-11297.5364829468890 (Hartree) NormRD= 0.0010065687419 SCF= 31 Eeigen=-11297.5294037179265 (Hartree) NormRD= 0.0004903207464 SCF= 32 Eeigen=-11297.5242390642306 (Hartree) NormRD= 0.0002388722430 SCF= 33 Eeigen=-11297.5204944254165 (Hartree) NormRD= 0.0001163822828 SCF= 34 Eeigen=-11297.5177937091012 (Hartree) NormRD= 0.0000567065377 SCF= 35 Eeigen=-11297.5158547434148 (Hartree) NormRD= 0.0000276309361 SCF= 36 Eeigen=-11297.5144681674301 (Hartree) NormRD= 0.0000134637779 SCF= 37 Eeigen=-11297.5134800438736 (Hartree) NormRD= 0.0000065605633 SCF= 38 Eeigen=-11297.5127780278526 (Hartree) NormRD= 0.0000031967838 SCF= 39 Eeigen=-11297.5122806393629 (Hartree) NormRD= 0.0000015576839 SCF= 40 Eeigen=-11297.5119290961393 (Hartree) NormRD= 0.0000007589902 SCF= 41 Eeigen=-11297.5116811836397 (Hartree) NormRD= 0.0000003698122 SCF= 42 Eeigen=-11297.5115067050683 (Hartree) NormRD= 0.0000001801824 SCF= 43 Eeigen=-11297.5113841349503 (Hartree) NormRD= 0.0000000877866 SCF= 44 Eeigen=-11297.5112981764632 (Hartree) NormRD= 0.0000000427689 SCF= 45 Eeigen=-11297.5112379884831 (Hartree) NormRD= 0.0000000208358 SCF= 46 Eeigen=-11297.5111959065325 (Hartree) NormRD= 0.0000000101502 SCF= 47 Eeigen=-11297.5111665241566 (Hartree) NormRD= 0.0000000049445 SCF= 48 Eeigen=-11297.5111460353273 (Hartree) NormRD= 0.0000000024085 SCF= 49 Eeigen=-11297.5111317655501 (Hartree) NormRD= 0.0000000011732 SCF= 50 Eeigen=-11297.5111218385973 (Hartree) NormRD= 0.0000000005714 SCF= 51 Eeigen=-11297.5111149404856 (Hartree) NormRD= 0.0000000002783 SCF= 52 Eeigen=-11297.5111122044927 (Hartree) NormRD= 0.0000000001905 SCF= 53 Eeigen=-11297.5111115763375 (Hartree) NormRD= 0.0000000001726 SCF= 54 Eeigen=-11297.5111114625870 (Hartree) NormRD= 0.0000000001695 SCF= 55 Eeigen=-11297.5111114430929 (Hartree) NormRD= 0.0000000001690 SCF= 56 Eeigen=-11297.5111114306765 (Hartree) NormRD= 0.0000000001686 SCF= 57 Eeigen=-11297.5111114183564 (Hartree) NormRD= 0.0000000001683 SCF= 58 Eeigen=-11297.5111114059637 (Hartree) NormRD= 0.0000000001679 SCF= 59 Eeigen=-11297.5111113936382 (Hartree) NormRD= 0.0000000001676 SCF= 60 Eeigen=-11297.5111113812964 (Hartree) NormRD= 0.0000000001673 SCF= 61 Eeigen=-11297.5111113690000 (Hartree) NormRD= 0.0000000001669 SCF= 62 Eeigen=-11297.5111113566381 (Hartree) NormRD= 0.0000000001666 SCF= 63 Eeigen=-11297.5111113443672 (Hartree) NormRD= 0.0000000001663 SCF= 64 Eeigen=-11297.5111113320836 (Hartree) NormRD= 0.0000000001659 SCF= 65 Eeigen=-11297.5111113197054 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2857.2676840010035 n= 2 l= 0 -502.6051800612613 n= 2 l= 1 -438.5116937654137 n= 3 l= 0 -118.0423006749684 n= 3 l= 1 -99.3457608353210 n= 3 l= 2 -77.8584349911276 n= 4 l= 0 -25.2893757909249 n= 4 l= 1 -19.1269586586623 n= 4 l= 2 -11.2904233180469 n= 4 l= 3 -2.5410790843765 n= 5 l= 0 -3.7007356879434 n= 5 l= 1 -2.0719721007042 n= 5 l= 2 -0.2319261503140 n= 6 l= 0 -0.2112211010536 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11297.5111113197054 Ekin = 20480.5454349200954 EHart = 7179.4707677549686 Exc = -344.8987979522466 Eec = -45679.1270827151238 Etot = Ekin + EHart + Exc + Eec Etot = -18364.0096779923078 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.69910064088218 l mu 0 1 -0.25643308647376 l mu 0 2 0.13251647711651 l mu 0 3 0.59535336939471 l mu 0 4 1.25847355825348 l mu 1 0 -2.06923936256701 l mu 1 1 -0.01725567768259 l mu 1 2 0.30200284085233 l mu 1 3 0.83198363735968 l mu 1 4 1.56589055322372 l mu 2 0 -0.22941974880249 l mu 2 1 0.18353930816041 l mu 2 2 0.58818477773218 l mu 2 3 1.19470626073921 l mu 2 4 1.99150037937754 l mu 3 0 0.29466351425815 l mu 3 1 0.67172066997966 l mu 3 2 1.17250412306684 l mu 3 3 1.81369207276149 l mu 3 4 2.61173704484286 l mu 4 0 0.46514367041689 l mu 4 1 0.97043191154144 l mu 4 2 1.62035204730704 l mu 4 3 2.41190043062273 l mu 4 4 3.34823398925832 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5