*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cd7.5 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 2.251 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 7.50000 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=-4709.5882993834693 (Hartree) NormRD=23541.8134788185307 SCF= 2 Eeigen=-3921.2523677982736 (Hartree) NormRD=22384.6506834663596 SCF= 3 Eeigen=-3831.8923062977801 (Hartree) NormRD=22370.9408373456317 SCF= 4 Eeigen=-3852.5669649895385 (Hartree) NormRD=7632.8497651135222 SCF= 5 Eeigen=-3549.4166908215925 (Hartree) NormRD=2307.5274610481488 SCF= 6 Eeigen=-3438.7873146789225 (Hartree) NormRD=788.8418110775247 SCF= 7 Eeigen=-3399.7876601423586 (Hartree) NormRD=269.9218314703610 SCF= 8 Eeigen=-3386.4907206660077 (Hartree) NormRD= 92.6244439117969 SCF= 9 Eeigen=-3380.3625502687128 (Hartree) NormRD= 31.9680877865334 SCF= 10 Eeigen=-3376.6759741909050 (Hartree) NormRD= 11.0992758803304 SCF= 11 Eeigen=-3374.3864452227149 (Hartree) NormRD= 3.8719456402907 SCF= 12 Eeigen=-3372.9863007603067 (Hartree) NormRD= 1.3555497975450 SCF= 13 Eeigen=-3372.1427804553932 (Hartree) NormRD= 0.4758941648714 SCF= 14 Eeigen=-3371.6409954440815 (Hartree) NormRD= 0.1674816324787 SCF= 15 Eeigen=-3371.3452455906836 (Hartree) NormRD= 0.0590344554704 SCF= 16 Eeigen=-3371.1717685210242 (Hartree) NormRD= 0.0208387228196 SCF= 17 Eeigen=-3371.0705877066466 (Hartree) NormRD= 0.0073649699830 SCF= 18 Eeigen=-3371.0117415517639 (Hartree) NormRD= 0.0026056970618 SCF= 19 Eeigen=-3370.9777821457274 (Hartree) NormRD= 0.0009227060755 SCF= 20 Eeigen=-3370.9579531811478 (Hartree) NormRD= 0.0003269879890 SCF= 21 Eeigen=-3370.9464739777754 (Hartree) NormRD= 0.0001159529212 SCF= 22 Eeigen=-3370.9398244737399 (Hartree) NormRD= 0.0000411406815 SCF= 23 Eeigen=-3370.9359743063887 (Hartree) NormRD= 0.0000146037708 SCF= 24 Eeigen=-3370.9337455229415 (Hartree) NormRD= 0.0000051859769 SCF= 25 Eeigen=-3370.9324556746028 (Hartree) NormRD= 0.0000018422154 SCF= 26 Eeigen=-3370.9317094518692 (Hartree) NormRD= 0.0000006545912 SCF= 27 Eeigen=-3370.9312779131124 (Hartree) NormRD= 0.0000002326646 SCF= 28 Eeigen=-3370.9310277557029 (Hartree) NormRD= 0.0000000826959 SCF= 29 Eeigen=-3370.9308844856573 (Hartree) NormRD= 0.0000000294008 SCF= 30 Eeigen=-3370.9308012572369 (Hartree) NormRD= 0.0000000104540 SCF= 31 Eeigen=-3370.9307533055412 (Hartree) NormRD= 0.0000000037174 SCF= 32 Eeigen=-3370.9307256824495 (Hartree) NormRD= 0.0000000013220 SCF= 33 Eeigen=-3370.9307097922833 (Hartree) NormRD= 0.0000000004702 SCF= 34 Eeigen=-3370.9307006648464 (Hartree) NormRD= 0.0000000001672 SCF= 35 Eeigen=-3370.9306982040403 (Hartree) NormRD= 0.0000000001098 SCF= 36 Eeigen=-3370.9306978753075 (Hartree) NormRD= 0.0000000001029 SCF= 37 Eeigen=-3370.9306978404425 (Hartree) NormRD= 0.0000000001022 SCF= 38 Eeigen=-3370.9306978303616 (Hartree) NormRD= 0.0000000001020 SCF= 39 Eeigen=-3370.9306978203244 (Hartree) NormRD= 0.0000000001018 SCF= 40 Eeigen=-3370.9306978102632 (Hartree) NormRD= 0.0000000001016 SCF= 41 Eeigen=-3370.9306978002473 (Hartree) NormRD= 0.0000000001014 SCF= 42 Eeigen=-3370.9306977902143 (Hartree) NormRD= 0.0000000001012 SCF= 43 Eeigen=-3370.9306977802057 (Hartree) NormRD= 0.0000000001010 SCF= 44 Eeigen=-3370.9306977702090 (Hartree) NormRD= 0.0000000001008 SCF= 45 Eeigen=-3370.9306977602059 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -972.4300430395811 n= 2 l= 0 -144.4583432573679 n= 2 l= 1 -129.8264434996529 n= 3 l= 0 -26.8886450952201 n= 3 l= 1 -22.1179557068100 n= 3 l= 2 -14.4474966896391 n= 4 l= 0 -3.8692807168026 n= 4 l= 1 -2.4633071127992 n= 4 l= 2 -0.4294683932948 n= 5 l= 0 -0.2110923986755 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3370.9306977602059 Ekin = 5822.5076926701595 EHart = 2268.8661161328987 Exc = -149.4862965013601 Eec = -13532.9476137394140 Etot = Ekin + EHart + Exc + Eec Etot = -5591.0601014377162 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21036320183444 l mu 0 1 0.19070805905942 l mu 0 2 0.74523645293938 l mu 0 3 1.50933462936561 l mu 0 4 2.41550553453744 l mu 1 0 -2.45984055530901 l mu 1 1 -0.02786351477922 l mu 1 2 0.32802290623513 l mu 1 3 0.91946280107932 l mu 1 4 1.74027834766946 l mu 2 0 -0.42639294296241 l mu 2 1 0.18510727479160 l mu 2 2 0.61913551857593 l mu 2 3 1.28065173468551 l mu 2 4 2.15703433786920 l mu 3 0 0.33357195659847 l mu 3 1 0.76881444200446 l mu 3 2 1.31493716852345 l mu 3 3 1.98070429981695 l mu 3 4 2.83369886741258 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5