*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 35 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 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 1.70000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.01000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 10.00000 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=-353.4993354029627 (Hartree) NormRD= 0.4756196081888 SCF= 2 Eeigen=-353.1354026092988 (Hartree) NormRD= 0.4180074957926 SCF= 3 Eeigen=-353.1261466403675 (Hartree) NormRD= 0.4108575012501 SCF= 4 Eeigen=-352.5917782220588 (Hartree) NormRD= 0.1021672972582 SCF= 5 Eeigen=-352.4095645733169 (Hartree) NormRD= 0.0149798239932 SCF= 6 Eeigen=-352.3662713907340 (Hartree) NormRD= 0.0022351804391 SCF= 7 Eeigen=-352.3494829339075 (Hartree) NormRD= 0.0003355090614 SCF= 8 Eeigen=-352.3436894557842 (Hartree) NormRD= 0.0000506215650 SCF= 9 Eeigen=-352.3415487596158 (Hartree) NormRD= 0.0000076637439 SCF= 10 Eeigen=-352.3407515313762 (Hartree) NormRD= 0.0000011633902 SCF= 11 Eeigen=-352.3404487382426 (Hartree) NormRD= 0.0000001770012 SCF= 12 Eeigen=-352.3403323047123 (Hartree) NormRD= 0.0000000270140 SCF= 13 Eeigen=-352.3403305953271 (Hartree) NormRD= 0.0000000041436 SCF= 14 Eeigen=-352.3403072390452 (Hartree) NormRD= 0.0000000006341 SCF= 15 Eeigen=-352.3402561655075 (Hartree) NormRD= 0.0000000000942 SCF= 16 Eeigen=-352.3402581056231 (Hartree) NormRD= 0.0000000000430 SCF= 17 Eeigen=-352.3402607622454 (Hartree) NormRD= 0.0000000000332 SCF= 18 Eeigen=-352.3402607551469 (Hartree) NormRD= 0.0000000000331 SCF= 19 Eeigen=-352.3402607505385 (Hartree) NormRD= 0.0000000000330 SCF= 20 Eeigen=-352.3402607459406 (Hartree) NormRD= 0.0000000000330 SCF= 21 Eeigen=-352.3402607413562 (Hartree) NormRD= 0.0000000000329 SCF= 22 Eeigen=-352.3402607367693 (Hartree) NormRD= 0.0000000000328 SCF= 23 Eeigen=-352.3402607321920 (Hartree) NormRD= 0.0000000000328 SCF= 24 Eeigen=-352.3402607276218 (Hartree) NormRD= 0.0000000000327 SCF= 25 Eeigen=-352.3402607230595 (Hartree) NormRD= 0.0000000000326 SCF= 26 Eeigen=-352.3402607184983 (Hartree) NormRD= 0.0000000000326 SCF= 27 Eeigen=-352.3402607139543 (Hartree) NormRD= 0.0000000000325 SCF= 28 Eeigen=-352.3402607094148 (Hartree) NormRD= 0.0000000000324 SCF= 29 Eeigen=-352.3402607048734 (Hartree) NormRD= 0.0000000000324 SCF= 30 Eeigen=-352.3402607003465 (Hartree) NormRD= 0.0000000000323 SCF= 31 Eeigen=-352.3402606958258 (Hartree) NormRD= 0.0000000000322 SCF= 32 Eeigen=-352.3402606913082 (Hartree) NormRD= 0.0000000000322 SCF= 33 Eeigen=-352.3402606868043 (Hartree) NormRD= 0.0000000000321 SCF= 34 Eeigen=-352.3402606823012 (Hartree) NormRD= 0.0000000000320 SCF= 35 Eeigen=-352.3402606778063 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -129.0111223768472 n= 2 l= 0 -12.9362065764688 n= 2 l= 1 -10.2851646757860 n= 3 l= 0 -1.2804473155046 n= 3 l= 1 -0.6825345028951 n= 4 l= 0 -0.0785130680789 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -352.3402606778063 Ekin = 603.0121581315406 EHart = 258.6590766732265 Exc = -31.8068234942918 Eec = -1430.6031781254489 Etot = Ekin + EHart + Exc + Eec Etot = -600.7387668149736 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.27989480331835 l mu 0 1 -0.08059602814025 l mu 0 2 0.12782296731792 l mu 0 3 0.45035821437477 l mu 0 4 0.89679649286707 l mu 1 0 -0.68139223410416 l mu 1 1 -0.00548627114597 l mu 1 2 0.21095685144300 l mu 1 3 0.55393430548701 l mu 1 4 1.01863513731582 l mu 2 0 0.03443209417231 l mu 2 1 0.15715689350929 l mu 2 2 0.39808491297917 l mu 2 3 0.76151810793062 l mu 2 4 1.24037098441829 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5