*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 1.40000 local.origin.ratio 3.70000 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 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13535.7684836243225 (Hartree) NormRD=193323.8182907192386 SCF= 2 Eeigen=-11659.3772959158050 (Hartree) NormRD=190281.6789797070669 SCF= 3 Eeigen=-11522.2104856981532 (Hartree) NormRD=159093.2986070732877 SCF= 4 Eeigen=-11213.3243908983986 (Hartree) NormRD=54659.8142851225421 SCF= 5 Eeigen=-10782.4544340628345 (Hartree) NormRD=18060.4552571211170 SCF= 6 Eeigen=-10633.8274812701275 (Hartree) NormRD=6068.7851949177557 SCF= 7 Eeigen=-10584.6695977205036 (Hartree) NormRD=2059.1500962376222 SCF= 8 Eeigen=-10576.2222449054116 (Hartree) NormRD=705.5108132947125 SCF= 9 Eeigen=-10578.0345882041420 (Hartree) NormRD=243.9675008807019 SCF= 10 Eeigen=-10580.6868332493668 (Hartree) NormRD= 85.0155603836899 SCF= 11 Eeigen=-10582.2206470456113 (Hartree) NormRD= 29.8042342157305 SCF= 12 Eeigen=-10582.7908759413167 (Hartree) NormRD= 10.4968341061688 SCF= 13 Eeigen=-10582.8867972516564 (Hartree) NormRD= 3.7104728633087 SCF= 14 Eeigen=-10582.8111488499417 (Hartree) NormRD= 1.3149903458412 SCF= 15 Eeigen=-10582.6955705475066 (Hartree) NormRD= 0.4669770969789 SCF= 16 Eeigen=-10582.5906937935488 (Hartree) NormRD= 0.1660809142855 SCF= 17 Eeigen=-10582.5099967173519 (Hartree) NormRD= 0.0591316393497 SCF= 18 Eeigen=-10582.4524437095442 (Hartree) NormRD= 0.0210698649662 SCF= 19 Eeigen=-10582.4134959393232 (Hartree) NormRD= 0.0075117899409 SCF= 20 Eeigen=-10582.3878953806561 (Hartree) NormRD= 0.0026790929870 SCF= 21 Eeigen=-10582.3714459246876 (Hartree) NormRD= 0.0009557347517 SCF= 22 Eeigen=-10582.3610487069982 (Hartree) NormRD= 0.0003409961890 SCF= 23 Eeigen=-10582.3545596406111 (Hartree) NormRD= 0.0001216726235 SCF= 24 Eeigen=-10582.3505499247931 (Hartree) NormRD= 0.0000434154816 SCF= 25 Eeigen=-10582.3480921344162 (Hartree) NormRD= 0.0000154913209 SCF= 26 Eeigen=-10582.3465955782467 (Hartree) NormRD= 0.0000055272980 SCF= 27 Eeigen=-10582.3456893790208 (Hartree) NormRD= 0.0000019720143 SCF= 28 Eeigen=-10582.3451432515121 (Hartree) NormRD= 0.0000007035174 SCF= 29 Eeigen=-10582.3448154720354 (Hartree) NormRD= 0.0000002509598 SCF= 30 Eeigen=-10582.3446194503831 (Hartree) NormRD= 0.0000000895151 SCF= 31 Eeigen=-10582.3445025995916 (Hartree) NormRD= 0.0000000319264 SCF= 32 Eeigen=-10582.3444331453611 (Hartree) NormRD= 0.0000000113859 SCF= 33 Eeigen=-10582.3443919724559 (Hartree) NormRD= 0.0000000040602 SCF= 34 Eeigen=-10582.3443676252227 (Hartree) NormRD= 0.0000000014477 SCF= 35 Eeigen=-10582.3443532612509 (Hartree) NormRD= 0.0000000005162 SCF= 36 Eeigen=-10582.3443448059534 (Hartree) NormRD= 0.0000000001840 SCF= 37 Eeigen=-10582.3443422423297 (Hartree) NormRD= 0.0000000001154 SCF= 38 Eeigen=-10582.3443418714160 (Hartree) NormRD= 0.0000000001068 SCF= 39 Eeigen=-10582.3443418303232 (Hartree) NormRD= 0.0000000001058 SCF= 40 Eeigen=-10582.3443418209699 (Hartree) NormRD= 0.0000000001056 SCF= 41 Eeigen=-10582.3443418115876 (Hartree) NormRD= 0.0000000001054 SCF= 42 Eeigen=-10582.3443418023016 (Hartree) NormRD= 0.0000000001052 SCF= 43 Eeigen=-10582.3443417929666 (Hartree) NormRD= 0.0000000001050 SCF= 44 Eeigen=-10582.3443417836588 (Hartree) NormRD= 0.0000000001048 SCF= 45 Eeigen=-10582.3443417744329 (Hartree) NormRD= 0.0000000001046 SCF= 46 Eeigen=-10582.3443417651015 (Hartree) NormRD= 0.0000000001043 SCF= 47 Eeigen=-10582.3443417559010 (Hartree) NormRD= 0.0000000001041 SCF= 48 Eeigen=-10582.3443417466005 (Hartree) NormRD= 0.0000000001039 SCF= 49 Eeigen=-10582.3443417373492 (Hartree) NormRD= 0.0000000001037 SCF= 50 Eeigen=-10582.3443417281414 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2693.3637096659086 n= 2 l= 0 -469.6672270873055 n= 2 l= 1 -411.4301575149300 n= 3 l= 0 -109.2776170908478 n= 3 l= 1 -92.1582935510073 n= 3 l= 2 -71.9601100450361 n= 4 l= 0 -22.9920205364067 n= 4 l= 1 -17.3509562239043 n= 4 l= 2 -10.0395125414026 n= 4 l= 3 -1.8785456090519 n= 5 l= 0 -3.3315199292886 n= 5 l= 1 -1.8802273811505 n= 5 l= 2 -0.2354565093430 n= 6 l= 0 -0.2268708177520 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10582.3443417281414 Ekin = 19086.7353787741777 EHart = 6737.6731096105968 Exc = -329.2572245293946 Eec = -42707.3443777064167 Etot = Ekin + EHart + Exc + Eec Etot = -17212.1931138510372 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.33021483184097 l mu 0 1 -0.24138722108962 l mu 0 2 0.14465266221419 l mu 0 3 0.63232704080723 l mu 0 4 1.32859693741521 l mu 1 0 -1.87679883679840 l mu 1 1 -0.03929296412659 l mu 1 2 0.28804156364388 l mu 1 3 0.81818399722003 l mu 1 4 1.54669592520285 l mu 2 0 -0.23392390497518 l mu 2 1 0.17377495310268 l mu 2 2 0.58291349768220 l mu 2 3 1.19480458893396 l mu 2 4 1.99650407979839 l mu 3 0 -1.84886325640118 l mu 3 1 0.27894907247252 l mu 3 2 0.66068259116019 l mu 3 3 1.21364183438612 l mu 3 4 1.96271632527297 l mu 4 0 0.45200442599710 l mu 4 1 0.94783411043180 l mu 4 2 1.58928574350453 l mu 4 3 2.37781635989615 l mu 4 4 3.32141531148719 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5