*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cd6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 48 max.ocupied.N 5 total.electron 48.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-4709.5563334671660 (Hartree) NormRD=23551.3149621405319 SCF= 2 Eeigen=-3921.1995689320388 (Hartree) NormRD=22385.7728099267842 SCF= 3 Eeigen=-3831.8527964542723 (Hartree) NormRD=22377.7053306698908 SCF= 4 Eeigen=-3853.3008854557261 (Hartree) NormRD=7634.2336880360717 SCF= 5 Eeigen=-3548.2562385546735 (Hartree) NormRD=2308.5290664443496 SCF= 6 Eeigen=-3438.4739451796872 (Hartree) NormRD=789.0534046083634 SCF= 7 Eeigen=-3399.7060597873624 (Hartree) NormRD=269.9733070773669 SCF= 8 Eeigen=-3386.3797353928194 (Hartree) NormRD= 92.6493034119435 SCF= 9 Eeigen=-3380.0914273568187 (Hartree) NormRD= 31.9826297795846 SCF= 10 Eeigen=-3376.1895281633829 (Hartree) NormRD= 11.1072640982135 SCF= 11 Eeigen=-3373.6949536988677 (Hartree) NormRD= 3.8757560370368 SCF= 12 Eeigen=-3372.1319935168390 (Hartree) NormRD= 1.3571732368689 SCF= 13 Eeigen=-3371.1697950192529 (Hartree) NormRD= 0.4766169340704 SCF= 14 Eeigen=-3370.5870258259888 (Hartree) NormRD= 0.1677173651553 SCF= 15 Eeigen=-3370.2369420385162 (Hartree) NormRD= 0.0591230686089 SCF= 16 Eeigen=-3370.0278805506273 (Hartree) NormRD= 0.0208712905819 SCF= 17 Eeigen=-3369.9040154081590 (Hartree) NormRD= 0.0073767231041 SCF= 18 Eeigen=-3369.8309688945628 (Hartree) NormRD= 0.0026098653780 SCF= 19 Eeigen=-3369.7877665220658 (Hartree) NormRD= 0.0009241614206 SCF= 20 Eeigen=-3369.7623324383312 (Hartree) NormRD= 0.0003274882769 SCF= 21 Eeigen=-3369.7473736630586 (Hartree) NormRD= 0.0001161224457 SCF= 22 Eeigen=-3369.7385782636470 (Hartree) NormRD= 0.0000411971704 SCF= 23 Eeigen=-3369.7334103184203 (Hartree) NormRD= 0.0000146222421 SCF= 24 Eeigen=-3369.7303747233464 (Hartree) NormRD= 0.0000051918838 SCF= 25 Eeigen=-3369.7285921128555 (Hartree) NormRD= 0.0000018440527 SCF= 26 Eeigen=-3369.7275455258455 (Hartree) NormRD= 0.0000006551421 SCF= 27 Eeigen=-3369.7269311886375 (Hartree) NormRD= 0.0000002328042 SCF= 28 Eeigen=-3369.7265706520930 (Hartree) NormRD= 0.0000000827411 SCF= 29 Eeigen=-3369.7263591106271 (Hartree) NormRD= 0.0000000294112 SCF= 30 Eeigen=-3369.7262350213009 (Hartree) NormRD= 0.0000000104556 SCF= 31 Eeigen=-3369.7261622513374 (Hartree) NormRD= 0.0000000037172 SCF= 32 Eeigen=-3369.7261195901378 (Hartree) NormRD= 0.0000000013217 SCF= 33 Eeigen=-3369.7260945889802 (Hartree) NormRD= 0.0000000004699 SCF= 34 Eeigen=-3369.7260799431278 (Hartree) NormRD= 0.0000000001671 SCF= 35 Eeigen=-3369.7260759130704 (Hartree) NormRD= 0.0000000001097 SCF= 36 Eeigen=-3369.7260753709238 (Hartree) NormRD= 0.0000000001029 SCF= 37 Eeigen=-3369.7260753133855 (Hartree) NormRD= 0.0000000001021 SCF= 38 Eeigen=-3369.7260752967504 (Hartree) NormRD= 0.0000000001019 SCF= 39 Eeigen=-3369.7260752801017 (Hartree) NormRD= 0.0000000001017 SCF= 40 Eeigen=-3369.7260752635248 (Hartree) NormRD= 0.0000000001015 SCF= 41 Eeigen=-3369.7260752469447 (Hartree) NormRD= 0.0000000001013 SCF= 42 Eeigen=-3369.7260752303550 (Hartree) NormRD= 0.0000000001011 SCF= 43 Eeigen=-3369.7260752138086 (Hartree) NormRD= 0.0000000001009 SCF= 44 Eeigen=-3369.7260751972749 (Hartree) NormRD= 0.0000000001007 SCF= 45 Eeigen=-3369.7260751807639 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -972.3949776009670 n= 2 l= 0 -144.4319348157018 n= 2 l= 1 -129.8004882519374 n= 3 l= 0 -26.8640385285894 n= 3 l= 1 -22.0926657048154 n= 3 l= 2 -14.4234121063334 n= 4 l= 0 -3.8449783153089 n= 4 l= 1 -2.4387844073831 n= 4 l= 2 -0.4060238078887 n= 5 l= 0 -0.1841136662965 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3369.7260751807639 Ekin = 5822.6960426290398 EHart = 2269.9719403859681 Exc = -149.5143008672919 Eec = -13534.1066998787646 Etot = Ekin + EHart + Exc + Eec Etot = -5590.9530177310489 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18329389803303 l mu 0 1 0.42637611632912 l mu 0 2 1.35150338123860 l mu 0 3 2.50209856338690 l mu 0 4 3.77764617046839 l mu 1 0 -2.43537431188748 l mu 1 1 0.02330787262939 l mu 1 2 0.62965038126607 l mu 1 3 1.62762984239358 l mu 1 4 2.97836226023164 l mu 2 0 -0.40300488192278 l mu 2 1 0.32447193436893 l mu 2 2 1.05842760486905 l mu 2 3 2.14928639494028 l mu 2 4 3.57928400806229 l mu 3 0 0.51519777550385 l mu 3 1 1.14782025813012 l mu 3 2 1.92767970246335 l mu 3 3 2.98595559870980 l mu 3 4 4.40217469354250 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5