*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 4.30000 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 9.00000 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=-6233.0796352019770 (Hartree) NormRD=57483.8906614278894 SCF= 2 Eeigen=-6215.6705379536997 (Hartree) NormRD=57696.8268477624879 SCF= 3 Eeigen=-6216.4312744190502 (Hartree) NormRD=57574.1711365251904 SCF= 4 Eeigen=-6455.9464876204074 (Hartree) NormRD=19292.1548862081363 SCF= 5 Eeigen=-6433.2470555272166 (Hartree) NormRD=6223.5317910576250 SCF= 6 Eeigen=-6015.2011190164785 (Hartree) NormRD=2491.3619371334298 SCF= 7 Eeigen=-5748.3374089288900 (Hartree) NormRD=716.8406666374091 SCF= 8 Eeigen=-5760.2805037450744 (Hartree) NormRD=249.4863018962888 SCF= 9 Eeigen=-5736.4613534244190 (Hartree) NormRD= 86.9000769441270 SCF= 10 Eeigen=-5724.7629962585397 (Hartree) NormRD= 30.8967411031120 SCF= 11 Eeigen=-5717.9650510492183 (Hartree) NormRD= 10.8596421778826 SCF= 12 Eeigen=-5714.7099872984872 (Hartree) NormRD= 3.8205239229179 SCF= 13 Eeigen=-5712.9522706985099 (Hartree) NormRD= 1.3455354844012 SCF= 14 Eeigen=-5712.0239603113232 (Hartree) NormRD= 0.4743172811334 SCF= 15 Eeigen=-5711.5261390828173 (Hartree) NormRD= 0.1674132250795 SCF= 16 Eeigen=-5711.2599873982208 (Hartree) NormRD= 0.0591183934139 SCF= 17 Eeigen=-5711.1154589396638 (Hartree) NormRD= 0.0208903689042 SCF= 18 Eeigen=-5711.0374218962934 (Hartree) NormRD= 0.0073870919370 SCF= 19 Eeigen=-5710.9949107679986 (Hartree) NormRD= 0.0026138654925 SCF= 20 Eeigen=-5710.9716839976591 (Hartree) NormRD= 0.0009254555251 SCF= 21 Eeigen=-5710.9589338978822 (Hartree) NormRD= 0.0003278476219 SCF= 22 Eeigen=-5710.9519074905229 (Hartree) NormRD= 0.0001162020833 SCF= 23 Eeigen=-5710.9480239044788 (Hartree) NormRD= 0.0000412062286 SCF= 24 Eeigen=-5710.9458721523879 (Hartree) NormRD= 0.0000146184356 SCF= 25 Eeigen=-5710.9446781216166 (Hartree) NormRD= 0.0000051881248 SCF= 26 Eeigen=-5710.9440151133922 (Hartree) NormRD= 0.0000018419353 SCF= 27 Eeigen=-5710.9436470997080 (Hartree) NormRD= 0.0000006541487 SCF= 28 Eeigen=-5710.9434431256832 (Hartree) NormRD= 0.0000002323813 SCF= 29 Eeigen=-5710.9433303753876 (Hartree) NormRD= 0.0000000825722 SCF= 30 Eeigen=-5710.9432683053910 (Hartree) NormRD= 0.0000000293468 SCF= 31 Eeigen=-5710.9432343315293 (Hartree) NormRD= 0.0000000104320 SCF= 32 Eeigen=-5710.9432158803802 (Hartree) NormRD= 0.0000000037089 SCF= 33 Eeigen=-5710.9432059634119 (Hartree) NormRD= 0.0000000013188 SCF= 34 Eeigen=-5710.9432007069163 (Hartree) NormRD= 0.0000000004690 SCF= 35 Eeigen=-5710.9431979729043 (Hartree) NormRD= 0.0000000001668 SCF= 36 Eeigen=-5710.9431973233513 (Hartree) NormRD= 0.0000000001096 SCF= 37 Eeigen=-5710.9431972410503 (Hartree) NormRD= 0.0000000001028 SCF= 38 Eeigen=-5710.9431972324164 (Hartree) NormRD= 0.0000000001021 SCF= 39 Eeigen=-5710.9431972298898 (Hartree) NormRD= 0.0000000001019 SCF= 40 Eeigen=-5710.9431972273878 (Hartree) NormRD= 0.0000000001017 SCF= 41 Eeigen=-5710.9431972248758 (Hartree) NormRD= 0.0000000001015 SCF= 42 Eeigen=-5710.9431972223756 (Hartree) NormRD= 0.0000000001013 SCF= 43 Eeigen=-5710.9431972198836 (Hartree) NormRD= 0.0000000001011 SCF= 44 Eeigen=-5710.9431972173788 (Hartree) NormRD= 0.0000000001009 SCF= 45 Eeigen=-5710.9431972148932 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1531.1061510679151 n= 2 l= 0 -246.5214891252772 n= 2 l= 1 -221.1235874915194 n= 3 l= 0 -53.1515079473146 n= 3 l= 1 -45.1410816324822 n= 3 l= 2 -33.4888294858745 n= 4 l= 0 -10.5275622247134 n= 4 l= 1 -7.9084486333932 n= 4 l= 2 -4.0567468023980 n= 4 l= 3 -0.0253213471532 n= 5 l= 0 -1.4165817284903 n= 5 l= 1 -0.7821944955970 n= 6 l= 0 -0.1165062926682 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5710.9431972148932 Ekin = 9815.4002256917192 EHart = 3586.3036247545615 Exc = -209.4924831385268 Eec = -22421.0124259765580 Etot = Ekin + EHart + Exc + Eec Etot = -9228.8010586688033 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.41449126055568 l mu 0 1 -0.11696051430367 l mu 0 2 0.17234093296355 l mu 0 3 0.61097835764954 l mu 0 4 1.21445110298119 l mu 1 0 -0.78000977815819 l mu 1 1 -0.01535739016068 l mu 1 2 0.28379963640237 l mu 1 3 0.75268483454407 l mu 1 4 1.38023829373360 l mu 2 0 -0.06504135518419 l mu 2 1 0.15701484519876 l mu 2 2 0.51658278089025 l mu 2 3 1.03162824187148 l mu 2 4 1.69229794027827 l mu 3 0 -0.01643732128328 l mu 3 1 0.18834068644364 l mu 3 2 0.50093034511115 l mu 3 3 0.94890095926940 l mu 3 4 1.54458731768688 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5