*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 103 max.ocupied.N 7 total.electron 103.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.398 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-35501.3529254973546 (Hartree) NormRD=869753.2022092202678 SCF= 2 Eeigen=-28300.6306066251746 (Hartree) NormRD=848657.5090768116061 SCF= 3 Eeigen=-24535.4991817373120 (Hartree) NormRD=732455.3873484641081 SCF= 4 Eeigen=-24202.1699642078929 (Hartree) NormRD=344761.2306640943279 SCF= 5 Eeigen=-23838.4964481378520 (Hartree) NormRD=162261.3546193751972 SCF= 6 Eeigen=-23633.4164531213028 (Hartree) NormRD=76777.8624584453355 SCF= 7 Eeigen=-23511.8600311154187 (Hartree) NormRD=36468.3529588391903 SCF= 8 Eeigen=-23455.8778772886835 (Hartree) NormRD=17381.9793133476196 SCF= 9 Eeigen=-23441.2543806682806 (Hartree) NormRD=8311.0422929732867 SCF= 10 Eeigen=-23446.1406691119664 (Hartree) NormRD=3985.7066137411766 SCF= 11 Eeigen=-23455.8614601282497 (Hartree) NormRD=1916.7465979737669 SCF= 12 Eeigen=-23463.8161451818305 (Hartree) NormRD=924.0634401894240 SCF= 13 Eeigen=-23468.8558207245806 (Hartree) NormRD=446.4177495279160 SCF= 14 Eeigen=-23471.7858737345450 (Hartree) NormRD=216.0329956049177 SCF= 15 Eeigen=-23473.4828971447787 (Hartree) NormRD=104.6871023123949 SCF= 16 Eeigen=-23474.4926344950582 (Hartree) NormRD= 50.7857508506836 SCF= 17 Eeigen=-23475.1079688425889 (Hartree) NormRD= 24.6592925976748 SCF= 18 Eeigen=-23475.4868854471824 (Hartree) NormRD= 11.9824964342232 SCF= 19 Eeigen=-23475.7218687951281 (Hartree) NormRD= 5.8261505335023 SCF= 20 Eeigen=-23475.8650010632664 (Hartree) NormRD= 2.8342255238360 SCF= 21 Eeigen=-23475.9513730324070 (Hartree) NormRD= 1.3793450065651 SCF= 22 Eeigen=-23476.0022376467787 (Hartree) NormRD= 0.6715308063800 SCF= 23 Eeigen=-23476.0313002828661 (Hartree) NormRD= 0.3270295777850 SCF= 24 Eeigen=-23476.0471518241029 (Hartree) NormRD= 0.1592990650848 SCF= 25 Eeigen=-23476.0552148071001 (Hartree) NormRD= 0.0776113042161 SCF= 26 Eeigen=-23476.0587016962672 (Hartree) NormRD= 0.0378185476848 SCF= 27 Eeigen=-23476.0597154526149 (Hartree) NormRD= 0.0184305305933 SCF= 28 Eeigen=-23476.0595563187780 (Hartree) NormRD= 0.0089828021549 SCF= 29 Eeigen=-23476.0587437588474 (Hartree) NormRD= 0.0043783891901 SCF= 30 Eeigen=-23476.0577401730407 (Hartree) NormRD= 0.0021342045871 SCF= 31 Eeigen=-23476.0567511500776 (Hartree) NormRD= 0.0010403236344 SCF= 32 Eeigen=-23476.0558695344989 (Hartree) NormRD= 0.0005071125008 SCF= 33 Eeigen=-23476.0551276521910 (Hartree) NormRD= 0.0002471936625 SCF= 34 Eeigen=-23476.0545263689819 (Hartree) NormRD= 0.0001204930971 SCF= 35 Eeigen=-23476.0540520865798 (Hartree) NormRD= 0.0000587319340 SCF= 36 Eeigen=-23476.0536853821359 (Hartree) NormRD= 0.0000286266106 SCF= 37 Eeigen=-23476.0534062547813 (Hartree) NormRD= 0.0000139523019 SCF= 38 Eeigen=-23476.0531964471193 (Hartree) NormRD= 0.0000067998525 SCF= 39 Eeigen=-23476.0530403733101 (Hartree) NormRD= 0.0000033138183 SCF= 40 Eeigen=-23476.0529252822344 (Hartree) NormRD= 0.0000016148484 SCF= 41 Eeigen=-23476.0528410459592 (Hartree) NormRD= 0.0000007868779 SCF= 42 Eeigen=-23476.0527797933137 (Hartree) NormRD= 0.0000003834020 SCF= 43 Eeigen=-23476.0527355092163 (Hartree) NormRD= 0.0000001867981 SCF= 44 Eeigen=-23476.0527036564818 (Hartree) NormRD= 0.0000000910040 SCF= 45 Eeigen=-23476.0526808519353 (Hartree) NormRD= 0.0000000443322 SCF= 46 Eeigen=-23476.0526645941936 (Hartree) NormRD= 0.0000000215947 SCF= 47 Eeigen=-23476.0526530496754 (Hartree) NormRD= 0.0000000105183 SCF= 48 Eeigen=-23476.0526448814526 (Hartree) NormRD= 0.0000000051229 SCF= 49 Eeigen=-23476.0526391220483 (Hartree) NormRD= 0.0000000024949 SCF= 50 Eeigen=-23476.0526350742221 (Hartree) NormRD= 0.0000000012150 SCF= 51 Eeigen=-23476.0526322386831 (Hartree) NormRD= 0.0000000005916 SCF= 52 Eeigen=-23476.0526302579201 (Hartree) NormRD= 0.0000000002881 SCF= 53 Eeigen=-23476.0526294418560 (Hartree) NormRD= 0.0000000001943 SCF= 54 Eeigen=-23476.0526292494214 (Hartree) NormRD= 0.0000000001748 SCF= 55 Eeigen=-23476.0526292142858 (Hartree) NormRD= 0.0000000001713 SCF= 56 Eeigen=-23476.0526292080212 (Hartree) NormRD= 0.0000000001707 SCF= 57 Eeigen=-23476.0526292042669 (Hartree) NormRD= 0.0000000001703 SCF= 58 Eeigen=-23476.0526292011382 (Hartree) NormRD= 0.0000000001700 SCF= 59 Eeigen=-23476.0526291972055 (Hartree) NormRD= 0.0000000001697 SCF= 60 Eeigen=-23476.0526291936912 (Hartree) NormRD= 0.0000000001693 SCF= 61 Eeigen=-23476.0526291903843 (Hartree) NormRD= 0.0000000001690 SCF= 62 Eeigen=-23476.0526291867936 (Hartree) NormRD= 0.0000000001686 SCF= 63 Eeigen=-23476.0526291831411 (Hartree) NormRD= 0.0000000001683 SCF= 64 Eeigen=-23476.0526291796341 (Hartree) NormRD= 0.0000000001680 SCF= 65 Eeigen=-23476.0526291763636 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5461.1388377800085 n= 2 l= 0 -1069.6301676911676 n= 2 l= 1 -875.1431158713672 n= 3 l= 0 -280.0022083652218 n= 3 l= 1 -226.7235473470807 n= 3 l= 2 -181.6676847217415 n= 4 l= 0 -75.6491086812667 n= 4 l= 1 -58.0557114690852 n= 4 l= 2 -40.9773164736023 n= 4 l= 3 -23.9407755485095 n= 5 l= 0 -17.5743739750042 n= 5 l= 1 -11.7695718549205 n= 5 l= 2 -5.8340652590265 n= 5 l= 3 -0.4285222506803 n= 6 l= 0 -2.4531733119358 n= 6 l= 1 -1.1057162940934 n= 6 l= 2 -0.0504762719830 n= 7 l= 0 -0.1798012717648 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23476.0526291763636 Ekin = 44668.2005477821731 EHart = 13746.0369178739184 Exc = -564.0072931549182 Eec = -94887.0974656674371 Etot = Ekin + EHart + Exc + Eec Etot = -37036.8672931662659 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.45225597497832 l mu 0 1 -0.19398005575898 l mu 0 2 0.10704609186557 l mu 0 3 0.49652831892531 l mu 0 4 1.04705134193056 l mu 1 0 -1.10435681168054 l mu 1 1 -0.02391092473045 l mu 1 2 0.25413821543099 l mu 1 3 0.69920723640093 l mu 1 4 1.30317934478447 l mu 2 0 -0.04982266148565 l mu 2 1 0.16585319039075 l mu 2 2 0.51660760255360 l mu 2 3 1.02525830371934 l mu 2 4 1.68344039934616 l mu 3 0 -0.41928554712358 l mu 3 1 0.20081663051947 l mu 3 2 0.50717181171865 l mu 3 3 0.94985275072884 l mu 3 4 1.53592471757325 l mu 4 0 0.33719740298006 l mu 4 1 0.72280510938020 l mu 4 2 1.22397628733262 l mu 4 3 1.83749572863309 l mu 4 4 2.56876377171381 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5