*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7356.0161679291077 (Hartree) NormRD=76469.7883148737310 SCF= 2 Eeigen=-7296.2574929031625 (Hartree) NormRD=77588.2538026180991 SCF= 3 Eeigen=-7297.1293919669451 (Hartree) NormRD=77423.3811666548572 SCF= 4 Eeigen=-7553.4000282146635 (Hartree) NormRD=26319.5563574871303 SCF= 5 Eeigen=-7608.2526285147751 (Hartree) NormRD=8474.8770393883497 SCF= 6 Eeigen=-7158.3981864198940 (Hartree) NormRD=2930.6095243964032 SCF= 7 Eeigen=-6704.9923811292201 (Hartree) NormRD=949.9227908052852 SCF= 8 Eeigen=-6778.9936404056889 (Hartree) NormRD=326.2729240970060 SCF= 9 Eeigen=-6710.1984444785930 (Hartree) NormRD=115.1719549054307 SCF= 10 Eeigen=-6702.9900034710226 (Hartree) NormRD= 40.4163047947152 SCF= 11 Eeigen=-6693.7315447023620 (Hartree) NormRD= 14.2483791981361 SCF= 12 Eeigen=-6690.9156287334235 (Hartree) NormRD= 5.0203360024199 SCF= 13 Eeigen=-6688.5528292203053 (Hartree) NormRD= 1.7723201498767 SCF= 14 Eeigen=-6687.6470599462118 (Hartree) NormRD= 0.6258127876919 SCF= 15 Eeigen=-6686.9865105840463 (Hartree) NormRD= 0.2212454176582 SCF= 16 Eeigen=-6686.7009115168685 (Hartree) NormRD= 0.0782496368745 SCF= 17 Eeigen=-6686.5094898334919 (Hartree) NormRD= 0.0276999029917 SCF= 18 Eeigen=-6686.4197910034809 (Hartree) NormRD= 0.0098100567737 SCF= 19 Eeigen=-6686.3623071608636 (Hartree) NormRD= 0.0034766421127 SCF= 20 Eeigen=-6686.3335395936238 (Hartree) NormRD= 0.0012326789465 SCF= 21 Eeigen=-6686.3159602207397 (Hartree) NormRD= 0.0004372934096 SCF= 22 Eeigen=-6686.3067170411678 (Hartree) NormRD= 0.0001551944183 SCF= 23 Eeigen=-6686.3011995330162 (Hartree) NormRD= 0.0000551015134 SCF= 24 Eeigen=-6686.2982095346624 (Hartree) NormRD= 0.0000195705576 SCF= 25 Eeigen=-6686.2964521991098 (Hartree) NormRD= 0.0000069531853 SCF= 26 Eeigen=-6686.2954867994049 (Hartree) NormRD= 0.0000024711047 SCF= 27 Eeigen=-6686.2949233611998 (Hartree) NormRD= 0.0000008784348 SCF= 28 Eeigen=-6686.2946097469912 (Hartree) NormRD= 0.0000003123488 SCF= 29 Eeigen=-6686.2944232451027 (Hartree) NormRD= 0.0000001110796 SCF= 30 Eeigen=-6686.2943209752766 (Hartree) NormRD= 0.0000000395095 SCF= 31 Eeigen=-6686.2942614427557 (Hartree) NormRD= 0.0000000140523 SCF= 32 Eeigen=-6686.2942339016336 (Hartree) NormRD= 0.0000000049996 SCF= 33 Eeigen=-6686.2942159292670 (Hartree) NormRD= 0.0000000017789 SCF= 34 Eeigen=-6686.2942070355375 (Hartree) NormRD= 0.0000000006330 SCF= 35 Eeigen=-6686.2942015872813 (Hartree) NormRD= 0.0000000002253 SCF= 36 Eeigen=-6686.2941998360147 (Hartree) NormRD= 0.0000000001249 SCF= 37 Eeigen=-6686.2941995458350 (Hartree) NormRD= 0.0000000001109 SCF= 38 Eeigen=-6686.2941995119463 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-6686.2941995072233 (Hartree) NormRD= 0.0000000001091 SCF= 40 Eeigen=-6686.2941995024994 (Hartree) NormRD= 0.0000000001089 SCF= 41 Eeigen=-6686.2941994978128 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-6686.2941994931016 (Hartree) NormRD= 0.0000000001085 SCF= 43 Eeigen=-6686.2941994884068 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-6686.2941994837192 (Hartree) NormRD= 0.0000000001080 SCF= 45 Eeigen=-6686.2941994790235 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1769.8177497204433 n= 2 l= 0 -290.8878063863746 n= 2 l= 1 -259.9464834467341 n= 3 l= 0 -63.9713577083708 n= 3 l= 1 -54.3729544888977 n= 3 l= 2 -41.0288971393049 n= 4 l= 0 -12.6487097546332 n= 4 l= 1 -9.4868606021174 n= 4 l= 2 -4.9445330516647 n= 4 l= 3 -0.0668483265763 n= 5 l= 0 -1.6120649381128 n= 5 l= 1 -0.8591742893915 n= 6 l= 0 -0.1118726522897 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6686.2941994790235 Ekin = 11621.7419163094019 EHart = 4222.2460701500477 Exc = -235.1895089708071 Eec = -26440.4536991944005 Etot = Ekin + EHart + Exc + Eec Etot = -10831.6552217057579 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.61044455554798 l mu 0 1 -0.11294270441519 l mu 0 2 0.24974511611465 l mu 0 3 0.81436675324517 l mu 0 4 1.58418557119722 l mu 1 0 -0.85725419848139 l mu 1 1 0.00735750765742 l mu 1 2 0.39274016170626 l mu 1 3 0.99524376649767 l mu 1 4 1.79556904593295 l mu 2 0 -0.03809881073927 l mu 2 1 0.22628608612235 l mu 2 2 0.68766796753182 l mu 2 3 1.34570486583568 l mu 2 4 2.18884170936129 l mu 3 0 -0.05412592303053 l mu 3 1 0.25019957996095 l mu 3 2 0.65314540286079 l mu 3 3 1.23400169542243 l mu 3 4 2.01157477393074 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5