*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cd8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 48 max.ocupied.N 5 total.electron 48.0000 valence.electron 18.0000 <<< 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.20000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4709.5978404918878 (Hartree) NormRD=23545.9384765440809 SCF= 2 Eeigen=-3921.2682167862499 (Hartree) NormRD=22383.3113773716541 SCF= 3 Eeigen=-3831.9398361706794 (Hartree) NormRD=22375.0934927926319 SCF= 4 Eeigen=-3853.1209954592755 (Hartree) NormRD=7634.5137157925892 SCF= 5 Eeigen=-3549.0711547048822 (Hartree) NormRD=2307.9874945709826 SCF= 6 Eeigen=-3438.7179234708624 (Hartree) NormRD=788.9611588648193 SCF= 7 Eeigen=-3399.7941259042109 (Hartree) NormRD=269.9543139126441 SCF= 8 Eeigen=-3386.5068132687675 (Hartree) NormRD= 92.6346715117955 SCF= 9 Eeigen=-3380.3867577681785 (Hartree) NormRD= 31.9710672108618 SCF= 10 Eeigen=-3376.7205649198922 (Hartree) NormRD= 11.0995713928263 SCF= 11 Eeigen=-3374.4574597513888 (Hartree) NormRD= 3.8718838753566 SCF= 12 Eeigen=-3373.0826471691630 (Hartree) NormRD= 1.3555836429747 SCF= 13 Eeigen=-3372.2601251358660 (Hartree) NormRD= 0.4758963785495 SCF= 14 Eeigen=-3371.7727815200678 (Hartree) NormRD= 0.1674396013954 SCF= 15 Eeigen=-3371.4872454485999 (Hartree) NormRD= 0.0590176196809 SCF= 16 Eeigen=-3371.3208331657816 (Hartree) NormRD= 0.0208327659587 SCF= 17 Eeigen=-3371.2240838609205 (Hartree) NormRD= 0.0073702510057 SCF= 18 Eeigen=-3371.1682761125599 (Hartree) NormRD= 0.0026072940903 SCF= 19 Eeigen=-3371.1357762632533 (Hartree) NormRD= 0.0009234344887 SCF= 20 Eeigen=-3371.1169050507110 (Hartree) NormRD= 0.0003272391492 SCF= 21 Eeigen=-3371.1060310416487 (Hartree) NormRD= 0.0001160397202 SCF= 22 Eeigen=-3371.0997714105447 (Hartree) NormRD= 0.0000411709031 SCF= 23 Eeigen=-3371.0961668552591 (Hartree) NormRD= 0.0000146143939 SCF= 24 Eeigen=-3371.0940911333528 (Hartree) NormRD= 0.0000051897495 SCF= 25 Eeigen=-3371.0928959049825 (Hartree) NormRD= 0.0000018435686 SCF= 26 Eeigen=-3371.0922078458502 (Hartree) NormRD= 0.0000006550809 SCF= 27 Eeigen=-3371.0918119163061 (Hartree) NormRD= 0.0000002328262 SCF= 28 Eeigen=-3371.0915842252293 (Hartree) NormRD= 0.0000000827658 SCF= 29 Eeigen=-3371.0914533902837 (Hartree) NormRD= 0.0000000294263 SCF= 30 Eeigen=-3371.0913782868729 (Hartree) NormRD= 0.0000000104634 SCF= 31 Eeigen=-3371.0913352286793 (Hartree) NormRD= 0.0000000037209 SCF= 32 Eeigen=-3371.0913105792492 (Hartree) NormRD= 0.0000000013233 SCF= 33 Eeigen=-3371.0912964929116 (Hartree) NormRD= 0.0000000004706 SCF= 34 Eeigen=-3371.0912884594927 (Hartree) NormRD= 0.0000000001674 SCF= 35 Eeigen=-3371.0912863084095 (Hartree) NormRD= 0.0000000001098 SCF= 36 Eeigen=-3371.0912860216654 (Hartree) NormRD= 0.0000000001030 SCF= 37 Eeigen=-3371.0912859912401 (Hartree) NormRD= 0.0000000001022 SCF= 38 Eeigen=-3371.0912859824743 (Hartree) NormRD= 0.0000000001020 SCF= 39 Eeigen=-3371.0912859737332 (Hartree) NormRD= 0.0000000001018 SCF= 40 Eeigen=-3371.0912859649911 (Hartree) NormRD= 0.0000000001016 SCF= 41 Eeigen=-3371.0912859562659 (Hartree) NormRD= 0.0000000001014 SCF= 42 Eeigen=-3371.0912859475420 (Hartree) NormRD= 0.0000000001012 SCF= 43 Eeigen=-3371.0912859388327 (Hartree) NormRD= 0.0000000001010 SCF= 44 Eeigen=-3371.0912859301357 (Hartree) NormRD= 0.0000000001008 SCF= 45 Eeigen=-3371.0912859214509 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -972.4362248753573 n= 2 l= 0 -144.4620602623604 n= 2 l= 1 -129.8300180239538 n= 3 l= 0 -26.8918206277618 n= 3 l= 1 -22.1213355875518 n= 3 l= 2 -14.4505230768391 n= 4 l= 0 -3.8724076055948 n= 4 l= 1 -2.4665150874310 n= 4 l= 2 -0.4325383897153 n= 5 l= 0 -0.2142161600701 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3371.0912859214509 Ekin = 5822.4800682403793 EHart = 2268.7314587017090 Exc = -149.4832690090576 Eec = -13532.8151762251000 Etot = Ekin + EHart + Exc + Eec Etot = -5591.0869182920696 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21349551486112 l mu 0 1 0.14995611145204 l mu 0 2 0.62547314161419 l mu 0 3 1.29329708643778 l mu 0 4 2.10482562775910 l mu 1 0 -2.46303282727014 l mu 1 1 -0.03515139256151 l mu 1 2 0.27219376041773 l mu 1 3 0.78058628744224 l mu 1 4 1.49067824351028 l mu 2 0 -0.42944903319860 l mu 2 1 0.15927554796876 l mu 2 2 0.53227982342534 l mu 2 3 1.10500970002198 l mu 2 4 1.86605521864381 l mu 3 0 0.29483111674165 l mu 3 1 0.68211604506568 l mu 3 2 1.17564507152345 l mu 3 3 1.76819409550562 l mu 3 4 2.50912795237848 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5