*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 10000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 7 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 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=-458.2603573968109 (Hartree) NormRD= 1.0440948636848 SCF= 2 Eeigen=-457.7427653416965 (Hartree) NormRD= 0.9457106728315 SCF= 3 Eeigen=-457.6125251105954 (Hartree) NormRD= 0.9236501297154 SCF= 4 Eeigen=-456.0206628052604 (Hartree) NormRD= 0.4101461599689 SCF= 5 Eeigen=-455.1438489186127 (Hartree) NormRD= 0.4025569490688 SCF= 6 Eeigen=-448.7175698821814 (Hartree) NormRD= 0.1352530879122 SCF= 7 Eeigen=-451.5916783780677 (Hartree) NormRD= 0.0935271649357 SCF= 8 Eeigen=-448.6089928020717 (Hartree) NormRD= 0.0037643577251 SCF= 9 Eeigen=-449.7757043908294 (Hartree) NormRD= 0.0007889152527 SCF= 10 Eeigen=-449.2046411555458 (Hartree) NormRD= 0.0001878643097 SCF= 11 Eeigen=-449.4784513065443 (Hartree) NormRD= 0.0000430576837 SCF= 12 Eeigen=-449.3462097091066 (Hartree) NormRD= 0.0000100564242 SCF= 13 Eeigen=-449.4099038283061 (Hartree) NormRD= 0.0000023361729 SCF= 14 Eeigen=-449.3791517979760 (Hartree) NormRD= 0.0000005448076 SCF= 15 Eeigen=-449.3939954827221 (Hartree) NormRD= 0.0000001102999 SCF= 16 Eeigen=-449.3873242147304 (Hartree) NormRD= 0.0000000233006 SCF= 17 Eeigen=-449.3903708132207 (Hartree) NormRD= 0.0000000058659 SCF= 18 Eeigen=-449.3888160722531 (Hartree) NormRD= 0.0000000011671 SCF= 19 Eeigen=-449.3894805948095 (Hartree) NormRD= 0.0000000010685 SCF= 20 Eeigen=-449.3890366452601 (Hartree) NormRD= 0.0000000001231 SCF= 21 Eeigen=-449.3892240809895 (Hartree) NormRD= 0.0000000000185 SCF= 22 Eeigen=-449.3892128676122 (Hartree) NormRD= 0.0000000000123 SCF= 23 Eeigen=-449.3892126978521 (Hartree) NormRD= 0.0000000000122 SCF= 24 Eeigen=-449.3892126050735 (Hartree) NormRD= 0.0000000000121 SCF= 25 Eeigen=-449.3892125124684 (Hartree) NormRD= 0.0000000000121 SCF= 26 Eeigen=-449.3892124200352 (Hartree) NormRD= 0.0000000000120 SCF= 27 Eeigen=-449.3892123277701 (Hartree) NormRD= 0.0000000000120 SCF= 28 Eeigen=-449.3892122356793 (Hartree) NormRD= 0.0000000000120 SCF= 29 Eeigen=-449.3892121437705 (Hartree) NormRD= 0.0000000000119 SCF= 30 Eeigen=-449.3892120520066 (Hartree) NormRD= 0.0000000000119 SCF= 31 Eeigen=-449.3892119604240 (Hartree) NormRD= 0.0000000000118 SCF= 32 Eeigen=-449.3892118690187 (Hartree) NormRD= 0.0000000000118 SCF= 33 Eeigen=-449.3892117777756 (Hartree) NormRD= 0.0000000000117 SCF= 34 Eeigen=-449.3892116867002 (Hartree) NormRD= 0.0000000000117 SCF= 35 Eeigen=-449.3892115957956 (Hartree) NormRD= 0.0000000000116 SCF= 36 Eeigen=-449.3892115050588 (Hartree) NormRD= 0.0000000000116 SCF= 37 Eeigen=-449.3892114144909 (Hartree) NormRD= 0.0000000000116 SCF= 38 Eeigen=-449.3892113240921 (Hartree) NormRD= 0.0000000000115 SCF= 39 Eeigen=-449.3892112338547 (Hartree) NormRD= 0.0000000000115 SCF= 40 Eeigen=-449.3892111437811 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.8456184599376 n= 2 l= 0 -17.1350181740756 n= 2 l= 1 -14.0205149794203 n= 3 l= 0 -1.7868751727004 n= 3 l= 1 -1.0196475539265 n= 3 l= 2 0.0888348620100 n= 4 l= 0 0.1489764038586 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -449.3892111437811 Ekin = 768.0637766004317 EHart = 324.8076172129094 Exc = -37.3695414542892 Eec = -1817.6350413280359 Etot = Ekin + EHart + Exc + Eec Etot = -762.1331889689841 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.78536351809404 l mu 0 1 0.14502976191248 l mu 0 2 1.45808254720215 l mu 0 3 3.41198972236818 l mu 0 4 5.86642852049713 l mu 1 0 -1.01768127578907 l mu 1 1 0.37086915602146 l mu 1 2 1.73560810433454 l mu 1 3 3.72718929037801 l mu 1 4 6.28566369533852 l mu 2 0 0.09107452954997 l mu 2 1 0.83568342175673 l mu 2 2 2.31060593836343 l mu 2 3 4.47151989539668 l mu 2 4 7.24094455788818 l mu 3 0 0.93436378994786 l mu 3 1 2.20928902347467 l mu 3 2 3.98950095552099 l mu 3 3 6.36470353063109 l mu 3 4 9.37944320355053 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5