*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 92 max.ocupied.N 7 total.electron 92.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.485 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 10.00000 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=-24358.1937901072561 (Hartree) NormRD=461875.7884813072160 SCF= 2 Eeigen=-19535.7448591100729 (Hartree) NormRD=468391.7930347301299 SCF= 3 Eeigen=-18286.0905814506041 (Hartree) NormRD=434328.5126767423935 SCF= 4 Eeigen=-18293.3080621686968 (Hartree) NormRD=422020.6668232074007 SCF= 5 Eeigen=-18746.5216696192692 (Hartree) NormRD=197426.8984861229837 SCF= 6 Eeigen=-17943.3281982881490 (Hartree) NormRD=91218.0483007572620 SCF= 7 Eeigen=-17636.4906576733483 (Hartree) NormRD=42730.8653046242907 SCF= 8 Eeigen=-17489.3719161646586 (Hartree) NormRD=20151.8833246583308 SCF= 9 Eeigen=-17412.6530824010442 (Hartree) NormRD=9534.2762143043728 SCF= 10 Eeigen=-17378.7650637090155 (Hartree) NormRD=4524.6434256251341 SCF= 11 Eeigen=-17368.0559574512627 (Hartree) NormRD=2153.5408850626754 SCF= 12 Eeigen=-17368.1088245140891 (Hartree) NormRD=1027.9127023050914 SCF= 13 Eeigen=-17371.9596641702665 (Hartree) NormRD=491.9726616327908 SCF= 14 Eeigen=-17376.2442524208745 (Hartree) NormRD=236.0682146234928 SCF= 15 Eeigen=-17379.7102730672777 (Hartree) NormRD=113.5357411442915 SCF= 16 Eeigen=-17382.1530702618657 (Hartree) NormRD= 54.7202248407966 SCF= 17 Eeigen=-17383.7561296902131 (Hartree) NormRD= 26.4194167730781 SCF= 18 Eeigen=-17384.7686518552728 (Hartree) NormRD= 12.7759248637038 SCF= 19 Eeigen=-17385.3946116095613 (Hartree) NormRD= 6.1861121929571 SCF= 20 Eeigen=-17385.7765284926645 (Hartree) NormRD= 2.9987863467367 SCF= 21 Eeigen=-17386.0084529132073 (Hartree) NormRD= 1.4551039949275 SCF= 22 Eeigen=-17386.1475625186322 (Hartree) NormRD= 0.7066658878747 SCF= 23 Eeigen=-17386.2310506829926 (Hartree) NormRD= 0.3434281264053 SCF= 24 Eeigen=-17386.2802943876777 (Hartree) NormRD= 0.1670021596154 SCF= 25 Eeigen=-17386.3089377291471 (Hartree) NormRD= 0.0812516635290 SCF= 26 Eeigen=-17386.3252716087700 (Hartree) NormRD= 0.0395485860095 SCF= 27 Eeigen=-17386.3343139523458 (Hartree) NormRD= 0.0192569401494 SCF= 28 Eeigen=-17386.3391066118529 (Hartree) NormRD= 0.0093793822186 SCF= 29 Eeigen=-17386.3414651902131 (Hartree) NormRD= 0.0045694957542 SCF= 30 Eeigen=-17386.3424703600904 (Hartree) NormRD= 0.0022266343969 SCF= 31 Eeigen=-17386.3427552205612 (Hartree) NormRD= 0.0010851715355 SCF= 32 Eeigen=-17386.3426881846099 (Hartree) NormRD= 0.0005289338091 SCF= 33 Eeigen=-17386.3424647012180 (Hartree) NormRD= 0.0002578365070 SCF= 34 Eeigen=-17386.3421985236637 (Hartree) NormRD= 0.0001256945062 SCF= 35 Eeigen=-17386.3419414665477 (Hartree) NormRD= 0.0000612783647 SCF= 36 Eeigen=-17386.3417163972372 (Hartree) NormRD= 0.0000298750526 SCF= 37 Eeigen=-17386.3415302872927 (Hartree) NormRD= 0.0000145651098 SCF= 38 Eeigen=-17386.3413820794995 (Hartree) NormRD= 0.0000071009496 SCF= 39 Eeigen=-17386.3412671794649 (Hartree) NormRD= 0.0000034618773 SCF= 40 Eeigen=-17386.3411798864399 (Hartree) NormRD= 0.0000016877006 SCF= 41 Eeigen=-17386.3411146140752 (Hartree) NormRD= 0.0000008227428 SCF= 42 Eeigen=-17386.3410664371186 (Hartree) NormRD= 0.0000004010652 SCF= 43 Eeigen=-17386.3410312640444 (Hartree) NormRD= 0.0000001954996 SCF= 44 Eeigen=-17386.3410058239242 (Hartree) NormRD= 0.0000000952916 SCF= 45 Eeigen=-17386.3409875757534 (Hartree) NormRD= 0.0000000464452 SCF= 46 Eeigen=-17386.3409745827594 (Hartree) NormRD= 0.0000000226361 SCF= 47 Eeigen=-17386.3409653946692 (Hartree) NormRD= 0.0000000110316 SCF= 48 Eeigen=-17386.3409589391449 (Hartree) NormRD= 0.0000000053759 SCF= 49 Eeigen=-17386.3409544303940 (Hartree) NormRD= 0.0000000026196 SCF= 50 Eeigen=-17386.3409513004954 (Hartree) NormRD= 0.0000000012764 SCF= 51 Eeigen=-17386.3409491406928 (Hartree) NormRD= 0.0000000006219 SCF= 52 Eeigen=-17386.3409476585730 (Hartree) NormRD= 0.0000000003030 SCF= 53 Eeigen=-17386.3409470301704 (Hartree) NormRD= 0.0000000001999 SCF= 54 Eeigen=-17386.3409468779791 (Hartree) NormRD= 0.0000000001778 SCF= 55 Eeigen=-17386.3409468496793 (Hartree) NormRD= 0.0000000001737 SCF= 56 Eeigen=-17386.3409468445971 (Hartree) NormRD= 0.0000000001730 SCF= 57 Eeigen=-17386.3409468418722 (Hartree) NormRD= 0.0000000001727 SCF= 58 Eeigen=-17386.3409468396821 (Hartree) NormRD= 0.0000000001723 SCF= 59 Eeigen=-17386.3409468369173 (Hartree) NormRD= 0.0000000001720 SCF= 60 Eeigen=-17386.3409468346545 (Hartree) NormRD= 0.0000000001716 SCF= 61 Eeigen=-17386.3409468319842 (Hartree) NormRD= 0.0000000001713 SCF= 62 Eeigen=-17386.3409468294667 (Hartree) NormRD= 0.0000000001710 SCF= 63 Eeigen=-17386.3409468270111 (Hartree) NormRD= 0.0000000001706 SCF= 64 Eeigen=-17386.3409468247701 (Hartree) NormRD= 0.0000000001703 SCF= 65 Eeigen=-17386.3409468220379 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4133.0877324673984 n= 2 l= 0 -775.1587172893867 n= 2 l= 1 -662.0874301444501 n= 3 l= 0 -196.0256076727671 n= 3 l= 1 -164.0106173723802 n= 3 l= 2 -131.3080285975150 n= 4 l= 0 -49.8279681155159 n= 4 l= 1 -39.1326875128655 n= 4 l= 2 -26.8119030629011 n= 4 l= 3 -13.6844145509099 n= 5 l= 0 -11.0365361058896 n= 5 l= 1 -7.6495689449134 n= 5 l= 2 -3.6649497478460 n= 5 l= 3 -0.1286787071336 n= 6 l= 0 -1.6913708021201 n= 6 l= 1 -0.8652802874551 n= 6 l= 2 -0.0914673362387 n= 7 l= 0 -0.1517275452485 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17386.3409468220379 Ekin = 31711.5722069123840 EHart = 10425.9990002246632 Exc = -457.4648514494475 Eec = -69342.3636612511327 Etot = Ekin + EHart + Exc + Eec Etot = -27662.2573055635330 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.69062096969101 l mu 0 1 -0.15618959425658 l mu 0 2 0.09405377762997 l mu 0 3 0.42490178053976 l mu 0 4 0.89026902492965 l mu 1 0 -0.86356125045348 l mu 1 1 -0.03291578628152 l mu 1 2 0.20142218149588 l mu 1 3 0.57058691259005 l mu 1 4 1.07175896688114 l mu 2 0 -3.65587029032546 l mu 2 1 -0.09238742983923 l mu 2 2 0.11611147715242 l mu 2 3 0.40397092190469 l mu 2 4 0.82304386804825 l mu 3 0 -0.12600365235348 l mu 3 1 0.15158445337964 l mu 3 2 0.40079443106863 l mu 3 3 0.76386180720370 l mu 3 4 1.24116957163120 l mu 4 0 0.26040981342816 l mu 4 1 0.55947929234747 l mu 4 2 0.94748823301965 l mu 4 3 1.42300239899632 l mu 4 4 1.99538901484547 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5