*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-3289.6566212615198 (Hartree) NormRD=13701.2709964827318 SCF= 2 Eeigen=-2806.0077620434104 (Hartree) NormRD=13017.6926435863970 SCF= 3 Eeigen=-2800.9286987061300 (Hartree) NormRD=12484.9505843016850 SCF= 4 Eeigen=-2804.1574249616460 (Hartree) NormRD=4246.8443213175005 SCF= 5 Eeigen=-2561.6489199454577 (Hartree) NormRD=1316.9117962082591 SCF= 6 Eeigen=-2474.1478144275666 (Hartree) NormRD=450.7374110403441 SCF= 7 Eeigen=-2442.3526992596994 (Hartree) NormRD=154.4131428312884 SCF= 8 Eeigen=-2431.7062745296835 (Hartree) NormRD= 53.0321846105797 SCF= 9 Eeigen=-2427.4787458335854 (Hartree) NormRD= 18.2990337395042 SCF= 10 Eeigen=-2425.1287163501133 (Hartree) NormRD= 6.3478891943046 SCF= 11 Eeigen=-2423.6201518401435 (Hartree) NormRD= 2.2122386996306 SCF= 12 Eeigen=-2422.6467982208078 (Hartree) NormRD= 0.7738567056844 SCF= 13 Eeigen=-2422.0311996150176 (Hartree) NormRD= 0.2714940746711 SCF= 14 Eeigen=-2421.6483715139107 (Hartree) NormRD= 0.0954829979513 SCF= 15 Eeigen=-2421.4132690973338 (Hartree) NormRD= 0.0336491800776 SCF= 16 Eeigen=-2421.2698500488473 (Hartree) NormRD= 0.0118784109931 SCF= 17 Eeigen=-2421.1828679802597 (Hartree) NormRD= 0.0041992926388 SCF= 18 Eeigen=-2421.1300206616138 (Hartree) NormRD= 0.0014861778446 SCF= 19 Eeigen=-2421.0982868783371 (Hartree) NormRD= 0.0005264778245 SCF= 20 Eeigen=-2421.0792179057721 (Hartree) NormRD= 0.0001866497314 SCF= 21 Eeigen=-2421.0677702182079 (Hartree) NormRD= 0.0000662134756 SCF= 22 Eeigen=-2421.0609066308589 (Hartree) NormRD= 0.0000235006983 SCF= 23 Eeigen=-2421.0567976050247 (Hartree) NormRD= 0.0000083441624 SCF= 24 Eeigen=-2421.0543381024481 (Hartree) NormRD= 0.0000029635454 SCF= 25 Eeigen=-2421.0528676809849 (Hartree) NormRD= 0.0000010527702 SCF= 26 Eeigen=-2421.0519893101609 (Hartree) NormRD= 0.0000003740423 SCF= 27 Eeigen=-2421.0514649991674 (Hartree) NormRD= 0.0000001329074 SCF= 28 Eeigen=-2421.0511505160471 (Hartree) NormRD= 0.0000000472278 SCF= 29 Eeigen=-2421.0509638926487 (Hartree) NormRD= 0.0000000167826 SCF= 30 Eeigen=-2421.0508527515667 (Hartree) NormRD= 0.0000000059637 SCF= 31 Eeigen=-2421.0507883171558 (Hartree) NormRD= 0.0000000021192 SCF= 32 Eeigen=-2421.0507491426933 (Hartree) NormRD= 0.0000000007530 SCF= 33 Eeigen=-2421.0507258161024 (Hartree) NormRD= 0.0000000002675 SCF= 34 Eeigen=-2421.0507153804629 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2421.0507134425116 (Hartree) NormRD= 0.0000000001093 SCF= 36 Eeigen=-2421.0507132120401 (Hartree) NormRD= 0.0000000001070 SCF= 37 Eeigen=-2421.0507131871136 (Hartree) NormRD= 0.0000000001068 SCF= 38 Eeigen=-2421.0507131652912 (Hartree) NormRD= 0.0000000001066 SCF= 39 Eeigen=-2421.0507131434665 (Hartree) NormRD= 0.0000000001063 SCF= 40 Eeigen=-2421.0507131217159 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.8622656533964 n= 2 l= 0 -102.6332767895279 n= 2 l= 1 -91.8655671032493 n= 3 l= 0 -17.3587873109925 n= 3 l= 1 -13.8530373025990 n= 3 l= 2 -8.0166711305107 n= 4 l= 0 -2.2666458789019 n= 4 l= 1 -1.3306387280456 n= 4 l= 2 -0.0591793558505 n= 5 l= 0 -0.0506949683552 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2421.0507131217159 Ekin = 4173.7329652404860 EHart = 1663.7859374905768 Exc = -119.5156560551527 Eec = -9763.9277935292594 Etot = Ekin + EHart + Exc + Eec Etot = -4045.9245468533491 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.26434800392593 l mu 0 1 -0.05292849928448 l mu 0 2 0.75384651413558 l mu 0 3 2.03041457545336 l mu 0 4 3.71711199103835 l mu 1 0 -1.32763119972080 l mu 1 1 0.14090253391257 l mu 1 2 1.00198078834174 l mu 1 3 2.33049894776354 l mu 1 4 4.06590164996172 l mu 2 0 -0.05711673028526 l mu 2 1 0.51906630460965 l mu 2 2 1.50015040640803 l mu 2 3 2.88948107152683 l mu 2 4 4.66683130520271 l mu 3 0 0.57543406983737 l mu 3 1 1.28607364212197 l mu 3 2 2.26762637486632 l mu 3 3 3.63366858629849 l mu 3 4 5.40494022547876 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5