*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu10.0 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 2.485 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 10.00000 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=-7356.1314544774114 (Hartree) NormRD=76467.7444432820630 SCF= 2 Eeigen=-7296.4173957437924 (Hartree) NormRD=77587.1047616609576 SCF= 3 Eeigen=-7297.2892590771035 (Hartree) NormRD=77422.2370385617833 SCF= 4 Eeigen=-7553.5601894680703 (Hartree) NormRD=26320.5436903418486 SCF= 5 Eeigen=-7608.4634970449315 (Hartree) NormRD=8474.9906593240958 SCF= 6 Eeigen=-7158.7051316792322 (Hartree) NormRD=2929.7813253930835 SCF= 7 Eeigen=-6705.4311009810117 (Hartree) NormRD=949.7455602730754 SCF= 8 Eeigen=-6779.0729987488348 (Hartree) NormRD=326.2530057991502 SCF= 9 Eeigen=-6710.3422265031004 (Hartree) NormRD=115.1586483924638 SCF= 10 Eeigen=-6703.3267477965182 (Hartree) NormRD= 40.4055375640754 SCF= 11 Eeigen=-6694.2872839918764 (Hartree) NormRD= 14.2430752508568 SCF= 12 Eeigen=-6691.7403801565279 (Hartree) NormRD= 5.0173776290712 SCF= 13 Eeigen=-6689.5643164120447 (Hartree) NormRD= 1.7713368813641 SCF= 14 Eeigen=-6688.8132688764972 (Hartree) NormRD= 0.6254106752832 SCF= 15 Eeigen=-6688.2466279044420 (Hartree) NormRD= 0.2210944908699 SCF= 16 Eeigen=-6688.0280384119706 (Hartree) NormRD= 0.0781946017081 SCF= 17 Eeigen=-6687.8768189270932 (Hartree) NormRD= 0.0276799904424 SCF= 18 Eeigen=-6687.8125135925920 (Hartree) NormRD= 0.0098031363004 SCF= 19 Eeigen=-6687.7708075525870 (Hartree) NormRD= 0.0034742834941 SCF= 20 Eeigen=-6687.7517802313696 (Hartree) NormRD= 0.0012318816382 SCF= 21 Eeigen=-6687.7399829915475 (Hartree) NormRD= 0.0004370290834 SCF= 22 Eeigen=-6687.7343080003902 (Hartree) NormRD= 0.0001551079198 SCF= 23 Eeigen=-6687.7309098835876 (Hartree) NormRD= 0.0000550738668 SCF= 24 Eeigen=-6687.7292137724307 (Hartree) NormRD= 0.0000195619210 SCF= 25 Eeigen=-6687.7282273128931 (Hartree) NormRD= 0.0000069506386 SCF= 26 Eeigen=-6687.7277244595625 (Hartree) NormRD= 0.0000024703760 SCF= 27 Eeigen=-6687.7274398506997 (Hartree) NormRD= 0.0000008782435 SCF= 28 Eeigen=-6687.7272940160028 (Hartree) NormRD= 0.0000003122948 SCF= 29 Eeigen=-6687.7272139679308 (Hartree) NormRD= 0.0000001110709 SCF= 30 Eeigen=-6687.7271735043632 (Hartree) NormRD= 0.0000000395102 SCF= 31 Eeigen=-6687.7271522352594 (Hartree) NormRD= 0.0000000140567 SCF= 32 Eeigen=-6687.7271419448844 (Hartree) NormRD= 0.0000000050016 SCF= 33 Eeigen=-6687.7271369500340 (Hartree) NormRD= 0.0000000017798 SCF= 34 Eeigen=-6687.7271348091117 (Hartree) NormRD= 0.0000000006334 SCF= 35 Eeigen=-6687.7271339815070 (Hartree) NormRD= 0.0000000002254 SCF= 36 Eeigen=-6687.7271338628561 (Hartree) NormRD= 0.0000000001249 SCF= 37 Eeigen=-6687.7271338588016 (Hartree) NormRD= 0.0000000001110 SCF= 38 Eeigen=-6687.7271338586734 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-6687.7271338586552 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-6687.7271338586625 (Hartree) NormRD= 0.0000000001089 SCF= 41 Eeigen=-6687.7271338586515 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-6687.7271338586279 (Hartree) NormRD= 0.0000000001085 SCF= 43 Eeigen=-6687.7271338586133 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-6687.7271338586152 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-6687.7271338586315 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1769.8589964823732 n= 2 l= 0 -290.9141680770603 n= 2 l= 1 -259.9716464119089 n= 3 l= 0 -63.9933612447524 n= 3 l= 1 -54.3964835409899 n= 3 l= 2 -41.0500023924971 n= 4 l= 0 -12.6699878369742 n= 4 l= 1 -9.5089074050939 n= 4 l= 2 -4.9662302851755 n= 4 l= 3 -0.0877607302446 n= 5 l= 0 -1.6335561108797 n= 5 l= 1 -0.8803762489291 n= 6 l= 0 -0.1329304122904 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6687.7271338586315 Ekin = 11621.5320219783898 EHart = 4221.0071330830324 Exc = -235.1703137161024 Eec = -26439.2236302105339 Etot = Ekin + EHart + Exc + Eec Etot = -10831.8547888652138 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.63190751848088 l mu 0 1 -0.13390153362918 l mu 0 2 0.10153457267833 l mu 0 3 0.43025777558157 l mu 0 4 0.89310050437724 l mu 1 0 -0.87841435246674 l mu 1 1 -0.03149200418034 l mu 1 2 0.19409887833915 l mu 1 3 0.55065883958653 l mu 1 4 1.03639689106482 l mu 2 0 -0.05844086561339 l mu 2 1 0.11743107616756 l mu 2 2 0.39242196487063 l mu 2 3 0.79308852527416 l mu 2 4 1.31292937383136 l mu 3 0 -0.07486596241768 l mu 3 1 0.15451048794347 l mu 3 2 0.40421990056336 l mu 3 3 0.76255596484297 l mu 3 4 1.23534665516958 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5