*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc5.0 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 1.946 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 5.00000 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=-458.2745297665833 (Hartree) NormRD= 1.0066186785704 SCF= 2 Eeigen=-457.7583233137926 (Hartree) NormRD= 0.9106229646990 SCF= 3 Eeigen=-457.6488853015378 (Hartree) NormRD= 0.8898208122309 SCF= 4 Eeigen=-455.2120810964588 (Hartree) NormRD= 0.2423644464522 SCF= 5 Eeigen=-452.4019082158393 (Hartree) NormRD= 0.1074856800597 SCF= 6 Eeigen=-450.7731744188608 (Hartree) NormRD= 0.0012589430805 SCF= 7 Eeigen=-451.0139156224147 (Hartree) NormRD= 0.0001078299854 SCF= 8 Eeigen=-450.8321321687408 (Hartree) NormRD= 0.0000173987561 SCF= 9 Eeigen=-450.9158939516117 (Hartree) NormRD= 0.0000044609005 SCF= 10 Eeigen=-450.8712795696107 (Hartree) NormRD= 0.0000011490567 SCF= 11 Eeigen=-450.8939438603133 (Hartree) NormRD= 0.0000003047810 SCF= 12 Eeigen=-450.8822527348305 (Hartree) NormRD= 0.0000000933644 SCF= 13 Eeigen=-450.8886649075410 (Hartree) NormRD= 0.0000000266917 SCF= 14 Eeigen=-450.8851961733650 (Hartree) NormRD= 0.0000000070910 SCF= 15 Eeigen=-450.8869879355071 (Hartree) NormRD= 0.0000000022198 SCF= 16 Eeigen=-450.8859750389838 (Hartree) NormRD= 0.0000000005622 SCF= 17 Eeigen=-450.8863704767874 (Hartree) NormRD= 0.0000000001009 SCF= 18 Eeigen=-450.8862390323141 (Hartree) NormRD= 0.0000000000034 SCF= 19 Eeigen=-450.8862370371424 (Hartree) NormRD= 0.0000000000030 SCF= 20 Eeigen=-450.8862369969178 (Hartree) NormRD= 0.0000000000030 SCF= 21 Eeigen=-450.8862369567685 (Hartree) NormRD= 0.0000000000030 SCF= 22 Eeigen=-450.8862369166936 (Hartree) NormRD= 0.0000000000030 SCF= 23 Eeigen=-450.8862368766951 (Hartree) NormRD= 0.0000000000030 SCF= 24 Eeigen=-450.8862368367725 (Hartree) NormRD= 0.0000000000030 SCF= 25 Eeigen=-450.8862367969187 (Hartree) NormRD= 0.0000000000030 SCF= 26 Eeigen=-450.8862367571417 (Hartree) NormRD= 0.0000000000029 SCF= 27 Eeigen=-450.8862367174456 (Hartree) NormRD= 0.0000000000029 SCF= 28 Eeigen=-450.8862366778182 (Hartree) NormRD= 0.0000000000029 SCF= 29 Eeigen=-450.8862366382671 (Hartree) NormRD= 0.0000000000029 SCF= 30 Eeigen=-450.8862365987958 (Hartree) NormRD= 0.0000000000029 SCF= 31 Eeigen=-450.8862365593930 (Hartree) NormRD= 0.0000000000029 SCF= 32 Eeigen=-450.8862365200651 (Hartree) NormRD= 0.0000000000029 SCF= 33 Eeigen=-450.8862364808091 (Hartree) NormRD= 0.0000000000029 SCF= 34 Eeigen=-450.8862364416314 (Hartree) NormRD= 0.0000000000029 SCF= 35 Eeigen=-450.8862364025254 (Hartree) NormRD= 0.0000000000029 SCF= 36 Eeigen=-450.8862363634921 (Hartree) NormRD= 0.0000000000029 SCF= 37 Eeigen=-450.8862363245330 (Hartree) NormRD= 0.0000000000029 SCF= 38 Eeigen=-450.8862362856489 (Hartree) NormRD= 0.0000000000029 SCF= 39 Eeigen=-450.8862362468363 (Hartree) NormRD= 0.0000000000028 SCF= 40 Eeigen=-450.8862362080973 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.9211715903414 n= 2 l= 0 -17.2076978223077 n= 2 l= 1 -14.0933637856633 n= 3 l= 0 -1.8482608843045 n= 3 l= 1 -1.0791250007681 n= 3 l= 2 0.0265198645941 n= 4 l= 0 0.0382186199020 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -450.8862362080973 Ekin = 767.4740846160765 EHart = 323.4699335590771 Exc = -37.2914476429293 Eec = -1815.9676375224356 Etot = Ekin + EHart + Exc + Eec Etot = -762.3150669902112 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.84672908839736 l mu 0 1 0.03535730739887 l mu 0 2 1.04420911475644 l mu 0 3 2.59006027458228 l mu 0 4 4.57912204399265 l mu 1 0 -1.07712697675917 l mu 1 1 0.22822252543655 l mu 1 2 1.28311715044814 l mu 1 3 2.85819822875051 l mu 1 4 4.89991644037575 l mu 2 0 0.02853166710606 l mu 2 1 0.62025301714114 l mu 2 2 1.76848803667007 l mu 2 3 3.45885068304690 l mu 2 4 5.66162034048404 l mu 3 0 0.73962388979856 l mu 3 1 1.76921084569167 l mu 3 2 3.19281357647702 l mu 3 3 5.07191949108488 l mu 3 4 7.44444360808109 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5