*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 46 max.ocupied.N 5 total.electron 46.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF 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 6.50000 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=-4213.5002259698622 (Hartree) NormRD=19817.2259243269036 SCF= 2 Eeigen=-3530.2502423136607 (Hartree) NormRD=18752.6560588140419 SCF= 3 Eeigen=-3471.7858543818447 (Hartree) NormRD=18638.3672497198422 SCF= 4 Eeigen=-3521.3679564275926 (Hartree) NormRD=6359.1054552296300 SCF= 5 Eeigen=-3293.6581124744425 (Hartree) NormRD=2032.7870132026153 SCF= 6 Eeigen=-3166.2319738670853 (Hartree) NormRD=676.5733054426330 SCF= 7 Eeigen=-3077.1286239530691 (Hartree) NormRD=234.2493915901720 SCF= 8 Eeigen=-3053.0713748244584 (Hartree) NormRD= 81.1631385232800 SCF= 9 Eeigen=-3044.1283360850998 (Hartree) NormRD= 28.1474665631583 SCF= 10 Eeigen=-3039.0637921256830 (Hartree) NormRD= 9.7889206268428 SCF= 11 Eeigen=-3036.1705967348535 (Hartree) NormRD= 3.4133378368629 SCF= 12 Eeigen=-3034.5100009876501 (Hartree) NormRD= 1.1931713505775 SCF= 13 Eeigen=-3033.5497215223108 (Hartree) NormRD= 0.4179865444876 SCF= 14 Eeigen=-3032.9921465520888 (Hartree) NormRD= 0.1467214183523 SCF= 15 Eeigen=-3032.6675865484317 (Hartree) NormRD= 0.0515952086488 SCF= 16 Eeigen=-3032.4783246902962 (Hartree) NormRD= 0.0181736850269 SCF= 17 Eeigen=-3032.3674479599608 (Hartree) NormRD= 0.0064164220018 SCF= 18 Eeigen=-3032.3029089462279 (Hartree) NormRD= 0.0022658909345 SCF= 19 Eeigen=-3032.2651453096755 (Hartree) NormRD= 0.0008010461328 SCF= 20 Eeigen=-3032.2430208424325 (Hartree) NormRD= 0.0002834550826 SCF= 21 Eeigen=-3032.2299472751943 (Hartree) NormRD= 0.0001003835946 SCF= 22 Eeigen=-3032.2223564523492 (Hartree) NormRD= 0.0000355746415 SCF= 23 Eeigen=-3032.2178912369232 (Hartree) NormRD= 0.0000126145724 SCF= 24 Eeigen=-3032.2152721511952 (Hartree) NormRD= 0.0000044752485 SCF= 25 Eeigen=-3032.2137348507013 (Hartree) NormRD= 0.0000015883203 SCF= 26 Eeigen=-3032.2128326855691 (Hartree) NormRD= 0.0000005639021 SCF= 27 Eeigen=-3032.2123032756449 (Hartree) NormRD= 0.0000002002870 SCF= 28 Eeigen=-3032.2120954827064 (Hartree) NormRD= 0.0000000711620 SCF= 29 Eeigen=-3032.2118985609973 (Hartree) NormRD= 0.0000000252712 SCF= 30 Eeigen=-3032.2116941735380 (Hartree) NormRD= 0.0000000089701 SCF= 31 Eeigen=-3032.2116474926402 (Hartree) NormRD= 0.0000000031891 SCF= 32 Eeigen=-3032.2116067547709 (Hartree) NormRD= 0.0000000011333 SCF= 33 Eeigen=-3032.2115847654877 (Hartree) NormRD= 0.0000000004028 SCF= 34 Eeigen=-3032.2115714337988 (Hartree) NormRD= 0.0000000001432 SCF= 35 Eeigen=-3032.2115683030097 (Hartree) NormRD= 0.0000000001004 SCF= 36 Eeigen=-3032.2115679293252 (Hartree) NormRD= 0.0000000000957 SCF= 37 Eeigen=-3032.2115678927016 (Hartree) NormRD= 0.0000000000953 SCF= 38 Eeigen=-3032.2115678769296 (Hartree) NormRD= 0.0000000000951 SCF= 39 Eeigen=-3032.2115678611754 (Hartree) NormRD= 0.0000000000949 SCF= 40 Eeigen=-3032.2115678454115 (Hartree) NormRD= 0.0000000000947 SCF= 41 Eeigen=-3032.2115678296877 (Hartree) NormRD= 0.0000000000945 SCF= 42 Eeigen=-3032.2115678139867 (Hartree) NormRD= 0.0000000000943 SCF= 43 Eeigen=-3032.2115677982788 (Hartree) NormRD= 0.0000000000941 SCF= 44 Eeigen=-3032.2115677826259 (Hartree) NormRD= 0.0000000000940 SCF= 45 Eeigen=-3032.2115677669390 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.1700083660112 n= 2 l= 0 -129.5589610597609 n= 2 l= 1 -116.3405530693969 n= 3 l= 0 -23.4169511421392 n= 3 l= 1 -19.0992246641804 n= 3 l= 2 -12.0641535735364 n= 4 l= 0 -3.2296726831567 n= 4 l= 1 -1.9911805074070 n= 4 l= 2 -0.2320806478218 n= 5 l= 0 -0.1443702531373 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3032.2115677669390 Ekin = 5233.9612678897101 EHart = 2055.7683447165682 Exc = -139.1892325288819 Eec = -12193.1607874237088 Etot = Ekin + EHart + Exc + Eec Etot = -5042.6204073463123 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.22819162459277 l mu 0 1 -0.15357345430024 l mu 0 2 0.35818435582616 l mu 0 3 1.16088485837584 l mu 0 4 2.26539215828789 l mu 1 0 -1.98808131180221 l mu 1 1 0.03164421710922 l mu 1 2 0.54982721176348 l mu 1 3 1.40226060174880 l mu 1 4 2.55721009487753 l mu 2 0 -0.22972017601543 l mu 2 1 0.29218076651845 l mu 2 2 0.92464989352756 l mu 2 3 1.85448570763077 l mu 2 4 3.06920288159814 l mu 3 0 0.44376447709315 l mu 3 1 1.00243216202770 l mu 3 2 1.69642939367558 l mu 3 3 2.60163202858190 l mu 3 4 3.79320432705872 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5