*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd5.0 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 1.946 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 5.00000 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=-4213.4682686833876 (Hartree) NormRD=19809.8632476659986 SCF= 2 Eeigen=-3530.1967517813227 (Hartree) NormRD=18753.3600559418555 SCF= 3 Eeigen=-3471.6991875732760 (Hartree) NormRD=18633.5227976307615 SCF= 4 Eeigen=-3520.9087064507603 (Hartree) NormRD=6357.9019464737039 SCF= 5 Eeigen=-3293.8602560310414 (Hartree) NormRD=2031.6322049071657 SCF= 6 Eeigen=-3166.1539635706713 (Hartree) NormRD=676.3887680600445 SCF= 7 Eeigen=-3076.9504540790476 (Hartree) NormRD=234.2187035693788 SCF= 8 Eeigen=-3052.3830884447730 (Hartree) NormRD= 81.1715107585979 SCF= 9 Eeigen=-3042.7434604147170 (Hartree) NormRD= 28.1595314504079 SCF= 10 Eeigen=-3037.1867132893981 (Hartree) NormRD= 9.7953517232562 SCF= 11 Eeigen=-3033.9229899192023 (Hartree) NormRD= 3.4163694550527 SCF= 12 Eeigen=-3032.0076747392168 (Hartree) NormRD= 1.1944540906914 SCF= 13 Eeigen=-3030.8797635700512 (Hartree) NormRD= 0.4185031179986 SCF= 14 Eeigen=-3030.2133377923792 (Hartree) NormRD= 0.1469251292089 SCF= 15 Eeigen=-3029.8185135290823 (Hartree) NormRD= 0.0516920903988 SCF= 16 Eeigen=-3029.5849033830391 (Hartree) NormRD= 0.0182090995405 SCF= 17 Eeigen=-3029.4463981462245 (Hartree) NormRD= 0.0064233611425 SCF= 18 Eeigen=-3029.3641045831623 (Hartree) NormRD= 0.0022686881521 SCF= 19 Eeigen=-3029.3152431458693 (Hartree) NormRD= 0.0008021485497 SCF= 20 Eeigen=-3029.2862086217674 (Hartree) NormRD= 0.0002838824844 SCF= 21 Eeigen=-3029.2689673147775 (Hartree) NormRD= 0.0001005465961 SCF= 22 Eeigen=-3029.2587218326044 (Hartree) NormRD= 0.0000356360676 SCF= 23 Eeigen=-3029.2526329121993 (Hartree) NormRD= 0.0000126374346 SCF= 24 Eeigen=-3029.2490145202701 (Hartree) NormRD= 0.0000044836523 SCF= 25 Eeigen=-3029.2468464581193 (Hartree) NormRD= 0.0000015913825 SCF= 26 Eeigen=-3029.2455693657857 (Hartree) NormRD= 0.0000005650128 SCF= 27 Eeigen=-3029.2448093959265 (Hartree) NormRD= 0.0000002006638 SCF= 28 Eeigen=-3029.2443748502228 (Hartree) NormRD= 0.0000000712790 SCF= 29 Eeigen=-3029.2441060125402 (Hartree) NormRD= 0.0000000253204 SCF= 30 Eeigen=-3029.2439485216846 (Hartree) NormRD= 0.0000000089962 SCF= 31 Eeigen=-3029.2438545367204 (Hartree) NormRD= 0.0000000031962 SCF= 32 Eeigen=-3029.2437809468365 (Hartree) NormRD= 0.0000000011353 SCF= 33 Eeigen=-3029.2437484095394 (Hartree) NormRD= 0.0000000004035 SCF= 34 Eeigen=-3029.2437278894727 (Hartree) NormRD= 0.0000000001434 SCF= 35 Eeigen=-3029.2437229912707 (Hartree) NormRD= 0.0000000001005 SCF= 36 Eeigen=-3029.2437224033729 (Hartree) NormRD= 0.0000000000958 SCF= 37 Eeigen=-3029.2437223456827 (Hartree) NormRD= 0.0000000000954 SCF= 38 Eeigen=-3029.2437223209445 (Hartree) NormRD= 0.0000000000952 SCF= 39 Eeigen=-3029.2437222962103 (Hartree) NormRD= 0.0000000000950 SCF= 40 Eeigen=-3029.2437222715280 (Hartree) NormRD= 0.0000000000948 SCF= 41 Eeigen=-3029.2437222468711 (Hartree) NormRD= 0.0000000000946 SCF= 42 Eeigen=-3029.2437222222179 (Hartree) NormRD= 0.0000000000944 SCF= 43 Eeigen=-3029.2437221975970 (Hartree) NormRD= 0.0000000000942 SCF= 44 Eeigen=-3029.2437221730020 (Hartree) NormRD= 0.0000000000940 SCF= 45 Eeigen=-3029.2437221484270 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.0930003259734 n= 2 l= 0 -129.4906543239796 n= 2 l= 1 -116.2727127095481 n= 3 l= 0 -23.3513140284700 n= 3 l= 1 -19.0329054900748 n= 3 l= 2 -11.9989435803961 n= 4 l= 0 -3.1675520790411 n= 4 l= 1 -1.9299452306735 n= 4 l= 2 -0.1752859184680 n= 5 l= 0 -0.0582909815479 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3029.2437221484270 Ekin = 5234.4222735624880 EHart = 2058.5952144798857 Exc = -139.2753754853130 Eec = -12196.1956827570048 Etot = Ekin + EHart + Exc + Eec Etot = -5042.4535701999439 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.16609868392916 l mu 0 1 -0.07045324133743 l mu 0 2 0.86637785874579 l mu 0 3 2.35134063003034 l mu 0 4 4.29505720373849 l mu 1 0 -1.92691843575187 l mu 1 1 0.17106424532251 l mu 1 2 1.17340996113848 l mu 1 3 2.74377699825580 l mu 1 4 4.79909147491752 l mu 2 0 -0.17289364592693 l mu 2 1 0.59134021900204 l mu 2 2 1.75611671741477 l mu 2 3 3.42854510911791 l mu 2 4 5.58681368731205 l mu 3 0 0.74002312277287 l mu 3 1 1.58451165924668 l mu 3 2 2.71884866157164 l mu 3 3 4.35583765056048 l mu 3 4 6.52151728175210 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5