*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd8.0 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 2.303 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 8.00000 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=-4213.5269759083003 (Hartree) NormRD=19815.3686740698467 SCF= 2 Eeigen=-3530.2948728615233 (Hartree) NormRD=18752.9109194195662 SCF= 3 Eeigen=-3471.8491374043674 (Hartree) NormRD=18636.6648106573302 SCF= 4 Eeigen=-3521.3347447738179 (Hartree) NormRD=6359.2602788160921 SCF= 5 Eeigen=-3293.9484773290487 (Hartree) NormRD=2031.9390774756496 SCF= 6 Eeigen=-3166.5221771235092 (Hartree) NormRD=676.6751067463109 SCF= 7 Eeigen=-3077.2185371442852 (Hartree) NormRD=234.2776347288499 SCF= 8 Eeigen=-3053.1604507658599 (Hartree) NormRD= 81.1690498978011 SCF= 9 Eeigen=-3044.3145447788752 (Hartree) NormRD= 28.1465581268736 SCF= 10 Eeigen=-3039.3779780332525 (Hartree) NormRD= 9.7872307971919 SCF= 11 Eeigen=-3036.6117720715606 (Hartree) NormRD= 3.4122082239315 SCF= 12 Eeigen=-3035.0535841656601 (Hartree) NormRD= 1.1925965568006 SCF= 13 Eeigen=-3034.1682389794951 (Hartree) NormRD= 0.4177292841425 SCF= 14 Eeigen=-3033.6623045159185 (Hartree) NormRD= 0.1466167059766 SCF= 15 Eeigen=-3033.3722065225584 (Hartree) NormRD= 0.0515529638218 SCF= 16 Eeigen=-3033.2058006789598 (Hartree) NormRD= 0.0181561677561 SCF= 17 Eeigen=-3033.1101769653924 (Hartree) NormRD= 0.0064034311775 SCF= 18 Eeigen=-3033.0551124539870 (Hartree) NormRD= 0.0022612215401 SCF= 19 Eeigen=-3033.0233804928353 (Hartree) NormRD= 0.0008014814091 SCF= 20 Eeigen=-3033.0052701412569 (Hartree) NormRD= 0.0002835718067 SCF= 21 Eeigen=-3032.9947691476937 (Hartree) NormRD= 0.0001004139314 SCF= 22 Eeigen=-3032.9887024607956 (Hartree) NormRD= 0.0000355822681 SCF= 23 Eeigen=-3032.9851931065637 (Hartree) NormRD= 0.0000126163881 SCF= 24 Eeigen=-3032.9831641018350 (Hartree) NormRD= 0.0000044756561 SCF= 25 Eeigen=-3032.9819911359805 (Hartree) NormRD= 0.0000015884074 SCF= 26 Eeigen=-3032.9813133727907 (Hartree) NormRD= 0.0000005639212 SCF= 27 Eeigen=-3032.9809219893523 (Hartree) NormRD= 0.0000002002618 SCF= 28 Eeigen=-3032.9806961698728 (Hartree) NormRD= 0.0000000711339 SCF= 29 Eeigen=-3032.9805660138190 (Hartree) NormRD= 0.0000000252716 SCF= 30 Eeigen=-3032.9804910913804 (Hartree) NormRD= 0.0000000089794 SCF= 31 Eeigen=-3032.9804480288567 (Hartree) NormRD= 0.0000000031909 SCF= 32 Eeigen=-3032.9804233221944 (Hartree) NormRD= 0.0000000011340 SCF= 33 Eeigen=-3032.9804091762653 (Hartree) NormRD= 0.0000000004030 SCF= 34 Eeigen=-3032.9804010961961 (Hartree) NormRD= 0.0000000001432 SCF= 35 Eeigen=-3032.9803992413026 (Hartree) NormRD= 0.0000000001004 SCF= 36 Eeigen=-3032.9803990219020 (Hartree) NormRD= 0.0000000000958 SCF= 37 Eeigen=-3032.9803990004248 (Hartree) NormRD= 0.0000000000953 SCF= 38 Eeigen=-3032.9803989911793 (Hartree) NormRD= 0.0000000000951 SCF= 39 Eeigen=-3032.9803989819502 (Hartree) NormRD= 0.0000000000949 SCF= 40 Eeigen=-3032.9803989727334 (Hartree) NormRD= 0.0000000000948 SCF= 41 Eeigen=-3032.9803989635116 (Hartree) NormRD= 0.0000000000946 SCF= 42 Eeigen=-3032.9803989543152 (Hartree) NormRD= 0.0000000000944 SCF= 43 Eeigen=-3032.9803989451175 (Hartree) NormRD= 0.0000000000942 SCF= 44 Eeigen=-3032.9803989359384 (Hartree) NormRD= 0.0000000000940 SCF= 45 Eeigen=-3032.9803989267593 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.1951472778130 n= 2 l= 0 -129.5769250432702 n= 2 l= 1 -116.3581156623179 n= 3 l= 0 -23.4333204979874 n= 3 l= 1 -19.1161659395218 n= 3 l= 2 -12.0800992631586 n= 4 l= 0 -3.2456379560718 n= 4 l= 1 -2.0072560348032 n= 4 l= 2 -0.2470932814073 n= 5 l= 0 -0.1642793923661 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3032.9803989267593 Ekin = 5233.8471496143065 EHart = 2055.0772048427243 Exc = -139.1710978473185 Eec = -12192.4567523287024 Etot = Ekin + EHart + Exc + Eec Etot = -5042.7034957189899 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.24413478815467 l mu 0 1 -0.17268287323765 l mu 0 2 0.17177158391826 l mu 0 3 0.66055246117848 l mu 0 4 1.35410683796379 l mu 1 0 -2.00410589182686 l mu 1 1 -0.01028805933973 l mu 1 2 0.30370078568229 l mu 1 3 0.82780246833542 l mu 1 4 1.55360186851204 l mu 2 0 -0.24470116804545 l mu 2 1 0.17417919872155 l mu 2 2 0.56491419267673 l mu 2 3 1.15116027691304 l mu 2 4 1.92351532177359 l mu 3 0 0.29619813675104 l mu 3 1 0.68544374549982 l mu 3 2 1.18174959474943 l mu 3 3 1.78376522118641 l mu 3 4 2.53669591593766 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5