*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 1.60000 local.origin.ratio 3.90000 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 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8049.7211776966178 (Hartree) NormRD=91685.7288579282322 SCF= 2 Eeigen=-7879.5157447373958 (Hartree) NormRD=89424.2842008756415 SCF= 3 Eeigen=-7868.6054639424519 (Hartree) NormRD=81904.8401896463038 SCF= 4 Eeigen=-7752.7273904218828 (Hartree) NormRD=27548.1282841296124 SCF= 5 Eeigen=-7596.2717647120580 (Hartree) NormRD=8551.3693264217145 SCF= 6 Eeigen=-7292.0719631500715 (Hartree) NormRD=2915.1173080124413 SCF= 7 Eeigen=-7210.3356019310386 (Hartree) NormRD=994.2016085805407 SCF= 8 Eeigen=-7207.0422585473461 (Hartree) NormRD=340.2365530975990 SCF= 9 Eeigen=-7208.1756402902338 (Hartree) NormRD=117.6031203777573 SCF= 10 Eeigen=-7207.0707773483164 (Hartree) NormRD= 40.9968193440836 SCF= 11 Eeigen=-7206.2263566088714 (Hartree) NormRD= 14.3730146190145 SCF= 12 Eeigen=-7205.2273806416006 (Hartree) NormRD= 5.0597682296079 SCF= 13 Eeigen=-7204.5991930781347 (Hartree) NormRD= 1.7866135595267 SCF= 14 Eeigen=-7204.1000161345164 (Hartree) NormRD= 0.6321490259757 SCF= 15 Eeigen=-7203.8070666686290 (Hartree) NormRD= 0.2240343176793 SCF= 16 Eeigen=-7203.5996393795185 (Hartree) NormRD= 0.0794956202622 SCF= 17 Eeigen=-7203.4812685075567 (Hartree) NormRD= 0.0282354593515 SCF= 18 Eeigen=-7203.4019493439537 (Hartree) NormRD= 0.0100368158249 SCF= 19 Eeigen=-7203.3565180377827 (Hartree) NormRD= 0.0035695906160 SCF= 20 Eeigen=-7203.3273400899579 (Hartree) NormRD= 0.0012700541211 SCF= 21 Eeigen=-7203.3108381611037 (Hartree) NormRD= 0.0004520511845 SCF= 22 Eeigen=-7203.3004243899441 (Hartree) NormRD= 0.0001609371060 SCF= 23 Eeigen=-7203.2945609106600 (Hartree) NormRD= 0.0000573095163 SCF= 24 Eeigen=-7203.2909043757591 (Hartree) NormRD= 0.0000204103069 SCF= 25 Eeigen=-7203.2888527063706 (Hartree) NormRD= 0.0000072700158 SCF= 26 Eeigen=-7203.2875848759422 (Hartree) NormRD= 0.0000025896462 SCF= 27 Eeigen=-7203.2868755083100 (Hartree) NormRD= 0.0000009225350 SCF= 28 Eeigen=-7203.2864403722851 (Hartree) NormRD= 0.0000003286418 SCF= 29 Eeigen=-7203.2861975598444 (Hartree) NormRD= 0.0000001170800 SCF= 30 Eeigen=-7203.2860495582536 (Hartree) NormRD= 0.0000000417086 SCF= 31 Eeigen=-7203.2859672117529 (Hartree) NormRD= 0.0000000148586 SCF= 32 Eeigen=-7203.2859173113993 (Hartree) NormRD= 0.0000000052930 SCF= 33 Eeigen=-7203.2858896441985 (Hartree) NormRD= 0.0000000018855 SCF= 34 Eeigen=-7203.2858729741274 (Hartree) NormRD= 0.0000000006716 SCF= 35 Eeigen=-7203.2858637722147 (Hartree) NormRD= 0.0000000002392 SCF= 36 Eeigen=-7203.2858600706404 (Hartree) NormRD= 0.0000000001272 SCF= 37 Eeigen=-7203.2858594534646 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-7203.2858593803467 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-7203.2858593714645 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-7203.2858593626361 (Hartree) NormRD= 0.0000000001090 SCF= 41 Eeigen=-7203.2858593537740 (Hartree) NormRD= 0.0000000001088 SCF= 42 Eeigen=-7203.2858593449246 (Hartree) NormRD= 0.0000000001086 SCF= 43 Eeigen=-7203.2858593361152 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-7203.2858593273168 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-7203.2858593184856 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1896.7327602667260 n= 2 l= 0 -314.6986030328314 n= 2 l= 1 -280.5633154811578 n= 3 l= 0 -69.7428151071172 n= 3 l= 1 -59.2431571068755 n= 3 l= 2 -44.9904021017685 n= 4 l= 0 -13.7414844747965 n= 4 l= 1 -10.2783182667361 n= 4 l= 2 -5.3697293610676 n= 4 l= 3 -0.0562840133538 n= 5 l= 0 -1.6934861769993 n= 5 l= 1 -0.8785299729345 n= 6 l= 0 -0.0898827433884 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7203.2858593184856 Ekin = 12605.1273020071167 EHart = 4571.9562887569073 Exc = -248.7950031292787 Eec = -28622.1762274472203 Etot = Ekin + EHart + Exc + Eec Etot = -11693.8876398124758 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.69209022393431 l mu 0 1 -0.09185504246840 l mu 0 2 0.39290323595741 l mu 0 3 1.15715389576224 l mu 0 4 2.17942031215468 l mu 1 0 -0.87672359496613 l mu 1 1 0.05192548477753 l mu 1 2 0.58056886204734 l mu 1 3 1.39276793786373 l mu 1 4 2.45551288420259 l mu 2 0 -0.00585254541688 l mu 2 1 0.33710474221999 l mu 2 2 0.95772782088278 l mu 2 3 1.83269521151257 l mu 2 4 2.94201519938255 l mu 3 0 -0.04208841371310 l mu 3 1 0.34232750955600 l mu 3 2 0.88254086031403 l mu 3 3 1.66957241941650 l mu 3 4 2.72814842972649 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5