*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 9.00000 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=-12453.3308289939887 (Hartree) NormRD=172747.7121187083540 SCF= 2 Eeigen=-10824.2674011036743 (Hartree) NormRD=161971.4056195118756 SCF= 3 Eeigen=-10820.1163765669407 (Hartree) NormRD=156483.9257289032394 SCF= 4 Eeigen=-11064.2548109326508 (Hartree) NormRD=52436.9909106483901 SCF= 5 Eeigen=-10155.7430287114767 (Hartree) NormRD=16725.5720923072549 SCF= 6 Eeigen=-9942.8960012753087 (Hartree) NormRD=5656.5895064840779 SCF= 7 Eeigen=-9893.8426789148089 (Hartree) NormRD=1924.1502275242785 SCF= 8 Eeigen=-9887.6157700371859 (Hartree) NormRD=660.2930231659985 SCF= 9 Eeigen=-9887.0381119550748 (Hartree) NormRD=228.6284763653388 SCF= 10 Eeigen=-9888.0936714983836 (Hartree) NormRD= 79.7196784725912 SCF= 11 Eeigen=-9889.2189084669317 (Hartree) NormRD= 27.9494791724198 SCF= 12 Eeigen=-9889.8799708261831 (Hartree) NormRD= 9.8407962096228 SCF= 13 Eeigen=-9890.1481070063346 (Hartree) NormRD= 3.4761034135899 SCF= 14 Eeigen=-9890.2085631891478 (Hartree) NormRD= 1.2310277508392 SCF= 15 Eeigen=-9890.1857348410776 (Hartree) NormRD= 0.4368163627332 SCF= 16 Eeigen=-9890.1398670922881 (Hartree) NormRD= 0.1552372819626 SCF= 17 Eeigen=-9890.0958466325319 (Hartree) NormRD= 0.0552292542063 SCF= 18 Eeigen=-9890.0606824868901 (Hartree) NormRD= 0.0196656131182 SCF= 19 Eeigen=-9890.0351880418584 (Hartree) NormRD= 0.0070067247187 SCF= 20 Eeigen=-9890.0178735649188 (Hartree) NormRD= 0.0024975547870 SCF= 21 Eeigen=-9890.0062512370550 (Hartree) NormRD= 0.0008905235631 SCF= 22 Eeigen=-9889.9985903067154 (Hartree) NormRD= 0.0003175892075 SCF= 23 Eeigen=-9889.9938507213719 (Hartree) NormRD= 0.0001132788979 SCF= 24 Eeigen=-9889.9908589942515 (Hartree) NormRD= 0.0000404075452 SCF= 25 Eeigen=-9889.9890076839874 (Hartree) NormRD= 0.0000144141786 SCF= 26 Eeigen=-9889.9878690447931 (Hartree) NormRD= 0.0000051418180 SCF= 27 Eeigen=-9889.9871743430904 (Hartree) NormRD= 0.0000018341421 SCF= 28 Eeigen=-9889.9867530128104 (Hartree) NormRD= 0.0000006542314 SCF= 29 Eeigen=-9889.9864988522331 (Hartree) NormRD= 0.0000002333472 SCF= 30 Eeigen=-9889.9865092103591 (Hartree) NormRD= 0.0000000832920 SCF= 31 Eeigen=-9889.9863881212441 (Hartree) NormRD= 0.0000000297168 SCF= 32 Eeigen=-9889.9861735965005 (Hartree) NormRD= 0.0000000105721 SCF= 33 Eeigen=-9889.9861690424932 (Hartree) NormRD= 0.0000000037725 SCF= 34 Eeigen=-9889.9861466529546 (Hartree) NormRD= 0.0000000013448 SCF= 35 Eeigen=-9889.9861371624811 (Hartree) NormRD= 0.0000000004795 SCF= 36 Eeigen=-9889.9861308824948 (Hartree) NormRD= 0.0000000001709 SCF= 37 Eeigen=-9889.9861291514226 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-9889.9861289127057 (Hartree) NormRD= 0.0000000001040 SCF= 39 Eeigen=-9889.9861288870798 (Hartree) NormRD= 0.0000000001033 SCF= 40 Eeigen=-9889.9861288800930 (Hartree) NormRD= 0.0000000001031 SCF= 41 Eeigen=-9889.9861288730172 (Hartree) NormRD= 0.0000000001028 SCF= 42 Eeigen=-9889.9861288660504 (Hartree) NormRD= 0.0000000001026 SCF= 43 Eeigen=-9889.9861288590510 (Hartree) NormRD= 0.0000000001024 SCF= 44 Eeigen=-9889.9861288520278 (Hartree) NormRD= 0.0000000001022 SCF= 45 Eeigen=-9889.9861288450811 (Hartree) NormRD= 0.0000000001020 SCF= 46 Eeigen=-9889.9861288381235 (Hartree) NormRD= 0.0000000001018 SCF= 47 Eeigen=-9889.9861288311422 (Hartree) NormRD= 0.0000000001016 SCF= 48 Eeigen=-9889.9861288242282 (Hartree) NormRD= 0.0000000001014 SCF= 49 Eeigen=-9889.9861288172360 (Hartree) NormRD= 0.0000000001012 SCF= 50 Eeigen=-9889.9861288102729 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2535.4298834656020 n= 2 l= 0 -438.1412520725914 n= 2 l= 1 -385.2497281523441 n= 3 l= 0 -100.8837201844207 n= 3 l= 1 -85.2126461419738 n= 3 l= 2 -66.2332471440039 n= 4 l= 0 -20.7501582767624 n= 4 l= 1 -15.5881624558685 n= 4 l= 2 -8.7751637984679 n= 4 l= 3 -1.1938554160046 n= 5 l= 0 -2.8817606869856 n= 5 l= 1 -1.6001347352747 n= 5 l= 2 -0.1715059396600 n= 6 l= 0 -0.2122207586792 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9889.9861288102729 Ekin = 17763.0472717254816 EHart = 6320.4876814977415 Exc = -314.1393174216452 Eec = -39877.0211851756612 Etot = Ekin + EHart + Exc + Eec Etot = -16107.6255493740828 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.88027619944762 l mu 0 1 -0.21917494323710 l mu 0 2 0.09941541419606 l mu 0 3 0.47709765937654 l mu 0 4 1.02244898562548 l mu 1 0 -1.59817290559542 l mu 1 1 -0.04675529689868 l mu 1 2 0.21251059851551 l mu 1 3 0.62561505988318 l mu 1 4 1.19721525081898 l mu 2 0 -0.17020510140191 l mu 2 1 0.13271250319145 l mu 2 2 0.45171615674895 l mu 2 3 0.92932618066808 l mu 2 4 1.55589594381005 l mu 3 0 -1.16785924584753 l mu 3 1 0.21457728278515 l mu 3 2 0.51259269188160 l mu 3 3 0.94236130118989 l mu 3 4 1.51861984442269 l mu 4 0 0.35196247973527 l mu 4 1 0.74042280433323 l mu 4 2 1.24771799950355 l mu 4 3 1.87259661717861 l mu 4 4 2.61813857099276 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5