*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 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 3.70000 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 11.00000 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=-9389.7363991929760 (Hartree) NormRD=117658.0031772027869 SCF= 2 Eeigen=-8811.0238044126290 (Hartree) NormRD=109894.6748073842755 SCF= 3 Eeigen=-8807.4678225290663 (Hartree) NormRD=106364.4231376454118 SCF= 4 Eeigen=-8991.8063348052619 (Hartree) NormRD=35691.9765754324617 SCF= 5 Eeigen=-8276.5754191808410 (Hartree) NormRD=11219.8390996764683 SCF= 6 Eeigen=-8072.7116937312940 (Hartree) NormRD=3796.2307095511333 SCF= 7 Eeigen=-8034.4803708069821 (Hartree) NormRD=1289.8031802214230 SCF= 8 Eeigen=-8032.5862479965854 (Hartree) NormRD=442.1877835065970 SCF= 9 Eeigen=-8028.3776404835544 (Hartree) NormRD=153.1583895065334 SCF= 10 Eeigen=-8027.3750627043528 (Hartree) NormRD= 53.4228944783218 SCF= 11 Eeigen=-8025.6649206989241 (Hartree) NormRD= 18.7339932889494 SCF= 12 Eeigen=-8025.3696611374971 (Hartree) NormRD= 6.5951925555884 SCF= 13 Eeigen=-8024.6618986019303 (Hartree) NormRD= 2.3278778318955 SCF= 14 Eeigen=-8024.6703663909957 (Hartree) NormRD= 0.8236925742642 SCF= 15 Eeigen=-8024.3599239480827 (Hartree) NormRD= 0.2918283552568 SCF= 16 Eeigen=-8024.4292895085664 (Hartree) NormRD= 0.1035940440152 SCF= 17 Eeigen=-8024.2786635280900 (Hartree) NormRD= 0.0367832707759 SCF= 18 Eeigen=-8024.3403852150341 (Hartree) NormRD= 0.0130866185374 SCF= 19 Eeigen=-8024.2613985577873 (Hartree) NormRD= 0.0046521990222 SCF= 20 Eeigen=-8024.3048417329264 (Hartree) NormRD= 0.0016581773337 SCF= 21 Eeigen=-8024.2612124993557 (Hartree) NormRD= 0.0005897470411 SCF= 22 Eeigen=-8024.2893549953251 (Hartree) NormRD= 0.0002106324609 SCF= 23 Eeigen=-8024.2644464771838 (Hartree) NormRD= 0.0000749138322 SCF= 24 Eeigen=-8024.2819981803186 (Hartree) NormRD= 0.0000268421713 SCF= 25 Eeigen=-8024.2674864912260 (Hartree) NormRD= 0.0000095472972 SCF= 26 Eeigen=-8024.2782151881738 (Hartree) NormRD= 0.0000034426639 SCF= 27 Eeigen=-8024.2696621366285 (Hartree) NormRD= 0.0000012265999 SCF= 28 Eeigen=-8024.2761462533545 (Hartree) NormRD= 0.0000004484962 SCF= 29 Eeigen=-8024.2710753359106 (Hartree) NormRD= 0.0000001612056 SCF= 30 Eeigen=-8024.2750051211860 (Hartree) NormRD= 0.0000000609179 SCF= 31 Eeigen=-8024.2719503444850 (Hartree) NormRD= 0.0000000224977 SCF= 32 Eeigen=-8024.2743051796706 (Hartree) NormRD= 0.0000000090817 SCF= 33 Eeigen=-8024.2724831880441 (Hartree) NormRD= 0.0000000035967 SCF= 34 Eeigen=-8024.2738957302918 (Hartree) NormRD= 0.0000000016369 SCF= 35 Eeigen=-8024.2727950841754 (Hartree) NormRD= 0.0000000007335 SCF= 36 Eeigen=-8024.2736474393250 (Hartree) NormRD= 0.0000000003796 SCF= 37 Eeigen=-8024.2731640736729 (Hartree) NormRD= 0.0000000000776 SCF= 38 Eeigen=-8024.2732195300396 (Hartree) NormRD= 0.0000000000491 SCF= 39 Eeigen=-8024.2732217125886 (Hartree) NormRD= 0.0000000000473 SCF= 40 Eeigen=-8024.2732219314366 (Hartree) NormRD= 0.0000000000472 SCF= 41 Eeigen=-8024.2732221493270 (Hartree) NormRD= 0.0000000000471 SCF= 42 Eeigen=-8024.2732223662360 (Hartree) NormRD= 0.0000000000469 SCF= 43 Eeigen=-8024.2732225821701 (Hartree) NormRD= 0.0000000000468 SCF= 44 Eeigen=-8024.2732227971510 (Hartree) NormRD= 0.0000000000467 SCF= 45 Eeigen=-8024.2732230111742 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2097.0596893114835 n= 2 l= 0 -352.6885116482283 n= 2 l= 1 -313.1533715804197 n= 3 l= 0 -79.0048688939670 n= 3 l= 1 -67.0054064403711 n= 3 l= 2 -51.2925886676102 n= 4 l= 0 -15.5451179927386 n= 4 l= 1 -11.5894046864907 n= 4 l= 2 -6.0995365371050 n= 4 l= 3 -0.1053913230521 n= 5 l= 0 -1.9006516699148 n= 5 l= 1 -0.9850557275415 n= 6 l= 0 -0.1450827228978 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8024.2732230111742 Ekin = 14185.9516712295172 EHart = 5131.1355735687948 Exc = -270.0605050191843 Eec = -32114.0900813193621 Etot = Ekin + EHart + Exc + Eec Etot = -13067.0633415402335 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.89948200437308 l mu 0 1 -0.14812173979869 l mu 0 2 0.05978695921206 l mu 0 3 0.31036189126723 l mu 0 4 0.67144606208232 l mu 1 0 -0.98296349529942 l mu 1 1 -0.03760551851194 l mu 1 2 0.13966722359022 l mu 1 3 0.41751461319538 l mu 1 4 0.80214356560178 l mu 2 0 -0.03881887482142 l mu 2 1 0.09842796135414 l mu 2 2 0.31465500051312 l mu 2 3 0.63343929591497 l mu 2 4 1.05002283228606 l mu 3 0 -0.08869631747868 l mu 3 1 0.13408231767379 l mu 3 2 0.33943856969976 l mu 3 3 0.63496735257964 l mu 3 4 1.02194741460289 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5