*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 9000 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-568.8241085434378 (Hartree) NormRD= 1.8743101440560 SCF= 2 Eeigen=-568.1356690684155 (Hartree) NormRD= 1.7289535001398 SCF= 3 Eeigen=-567.9491526758152 (Hartree) NormRD= 1.6802599748244 SCF= 4 Eeigen=-565.9467620248473 (Hartree) NormRD= 0.8116223753148 SCF= 5 Eeigen=-574.0942659805996 (Hartree) NormRD= 0.7482503477217 SCF= 6 Eeigen=-559.9576921426625 (Hartree) NormRD= 0.0367015782224 SCF= 7 Eeigen=-559.9663687556884 (Hartree) NormRD= 0.0079233127638 SCF= 8 Eeigen=-559.6597170870185 (Hartree) NormRD= 0.0018918190940 SCF= 9 Eeigen=-559.5414988574695 (Hartree) NormRD= 0.0004470532114 SCF= 10 Eeigen=-559.4791543106412 (Hartree) NormRD= 0.0001057119993 SCF= 11 Eeigen=-559.4490212729260 (Hartree) NormRD= 0.0000249301557 SCF= 12 Eeigen=-559.4343553541700 (Hartree) NormRD= 0.0000058842129 SCF= 13 Eeigen=-559.4272554671688 (Hartree) NormRD= 0.0000013919393 SCF= 14 Eeigen=-559.4238217735892 (Hartree) NormRD= 0.0000003303469 SCF= 15 Eeigen=-559.4221621431778 (Hartree) NormRD= 0.0000000772217 SCF= 16 Eeigen=-559.4215560824358 (Hartree) NormRD= 0.0000000188662 SCF= 17 Eeigen=-559.4211723218210 (Hartree) NormRD= 0.0000000059191 SCF= 18 Eeigen=-559.4207983381837 (Hartree) NormRD= 0.0000000012322 SCF= 19 Eeigen=-559.4207054086779 (Hartree) NormRD= 0.0000000002826 SCF= 20 Eeigen=-559.4206517021757 (Hartree) NormRD= 0.0000000000659 SCF= 21 Eeigen=-559.4206448851033 (Hartree) NormRD= 0.0000000000482 SCF= 22 Eeigen=-559.4206445017265 (Hartree) NormRD= 0.0000000000472 SCF= 23 Eeigen=-559.4206444609209 (Hartree) NormRD= 0.0000000000472 SCF= 24 Eeigen=-559.4206444201550 (Hartree) NormRD= 0.0000000000471 SCF= 25 Eeigen=-559.4206443794425 (Hartree) NormRD= 0.0000000000470 SCF= 26 Eeigen=-559.4206443387656 (Hartree) NormRD= 0.0000000000469 SCF= 27 Eeigen=-559.4206442981299 (Hartree) NormRD= 0.0000000000468 SCF= 28 Eeigen=-559.4206442575423 (Hartree) NormRD= 0.0000000000467 SCF= 29 Eeigen=-559.4206442169892 (Hartree) NormRD= 0.0000000000466 SCF= 30 Eeigen=-559.4206441764831 (Hartree) NormRD= 0.0000000000465 SCF= 31 Eeigen=-559.4206441360180 (Hartree) NormRD= 0.0000000000464 SCF= 32 Eeigen=-559.4206440955930 (Hartree) NormRD= 0.0000000000463 SCF= 33 Eeigen=-559.4206440552125 (Hartree) NormRD= 0.0000000000462 SCF= 34 Eeigen=-559.4206440148733 (Hartree) NormRD= 0.0000000000461 SCF= 35 Eeigen=-559.4206439745757 (Hartree) NormRD= 0.0000000000460 SCF= 36 Eeigen=-559.4206439343180 (Hartree) NormRD= 0.0000000000459 SCF= 37 Eeigen=-559.4206438941028 (Hartree) NormRD= 0.0000000000458 SCF= 38 Eeigen=-559.4206438539327 (Hartree) NormRD= 0.0000000000457 SCF= 39 Eeigen=-559.4206438137988 (Hartree) NormRD= 0.0000000000456 SCF= 40 Eeigen=-559.4206437737099 (Hartree) NormRD= 0.0000000000455 SCF= 41 Eeigen=-559.4206437336607 (Hartree) NormRD= 0.0000000000454 SCF= 42 Eeigen=-559.4206436936502 (Hartree) NormRD= 0.0000000000454 SCF= 43 Eeigen=-559.4206436536839 (Hartree) NormRD= 0.0000000000453 SCF= 44 Eeigen=-559.4206436137606 (Hartree) NormRD= 0.0000000000452 SCF= 45 Eeigen=-559.4206435738806 (Hartree) NormRD= 0.0000000000451 SCF= 46 Eeigen=-559.4206435340369 (Hartree) NormRD= 0.0000000000450 SCF= 47 Eeigen=-559.4206434942390 (Hartree) NormRD= 0.0000000000449 SCF= 48 Eeigen=-559.4206434544781 (Hartree) NormRD= 0.0000000000448 SCF= 49 Eeigen=-559.4206434147638 (Hartree) NormRD= 0.0000000000447 SCF= 50 Eeigen=-559.4206433750821 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.3426934624023 n= 2 l= 0 -21.8836072538013 n= 2 l= 1 -18.2852370070608 n= 3 l= 0 -2.3726311085866 n= 3 l= 1 -1.4320363863507 n= 3 l= 2 -0.0145786269940 n= 4 l= 0 0.0622982579748 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -559.4206433750821 Ekin = 954.9183695231682 EHart = 401.6239929202130 Exc = -43.3728759483540 Eec = -2260.1962425180282 Etot = Ekin + EHart + Exc + Eec Etot = -947.0267560230010 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.36984684352152 l mu 0 1 0.06065780694204 l mu 0 2 1.31044468661198 l mu 0 3 3.24775948526372 l mu 0 4 5.76570455025642 l mu 1 0 -1.42784972412771 l mu 1 1 0.29324969926000 l mu 1 2 1.59652868396528 l mu 1 3 3.56991400703306 l mu 1 4 6.14214596841703 l mu 2 0 -0.01162734935091 l mu 2 1 0.74213450623838 l mu 2 2 2.11575009565532 l mu 2 3 4.12203474696845 l mu 2 4 6.76788424756867 l mu 3 0 0.94463256971999 l mu 3 1 2.21126154854664 l mu 3 2 3.94893173510328 l mu 3 3 6.22657486855093 l mu 3 4 9.07086058871072 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5