*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rn10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 86 max.ocupied.N 6 total.electron 86.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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=-19592.7803453285342 (Hartree) NormRD=343573.4916608541971 SCF= 2 Eeigen=-16321.6766720275591 (Hartree) NormRD=355492.8480358965462 SCF= 3 Eeigen=-15603.7261683960114 (Hartree) NormRD=327529.7198286112398 SCF= 4 Eeigen=-15611.4082888711146 (Hartree) NormRD=318931.8953265224118 SCF= 5 Eeigen=-16019.9529001517858 (Hartree) NormRD=149744.4654843628232 SCF= 6 Eeigen=-15408.9442855101915 (Hartree) NormRD=68393.0557704693783 SCF= 7 Eeigen=-15039.5462553116613 (Hartree) NormRD=32378.5031476422591 SCF= 8 Eeigen=-14811.9771680567228 (Hartree) NormRD=15322.4665077484278 SCF= 9 Eeigen=-14695.5145587077932 (Hartree) NormRD=7265.1352252881570 SCF= 10 Eeigen=-14641.9106525018979 (Hartree) NormRD=3452.1814795282025 SCF= 11 Eeigen=-14620.4934955776334 (Hartree) NormRD=1644.2341554056497 SCF= 12 Eeigen=-14613.8391868626277 (Hartree) NormRD=785.0896840968534 SCF= 13 Eeigen=-14613.1164361630690 (Hartree) NormRD=375.8178126044596 SCF= 14 Eeigen=-14614.3121797662170 (Hartree) NormRD=180.3432456118856 SCF= 15 Eeigen=-14615.7952456814564 (Hartree) NormRD= 86.7408640691842 SCF= 16 Eeigen=-14617.0124609357681 (Hartree) NormRD= 41.8059074184004 SCF= 17 Eeigen=-14617.8584605050019 (Hartree) NormRD= 20.1868357846196 SCF= 18 Eeigen=-14618.3876368647834 (Hartree) NormRD= 9.7629354384249 SCF= 19 Eeigen=-14618.6905849906652 (Hartree) NormRD= 4.7281153337152 SCF= 20 Eeigen=-14618.8463723105251 (Hartree) NormRD= 2.2925195342712 SCF= 21 Eeigen=-14618.9152316693526 (Hartree) NormRD= 1.1127021544527 SCF= 22 Eeigen=-14618.9353397493433 (Hartree) NormRD= 0.5405300650707 SCF= 23 Eeigen=-14618.9302763904598 (Hartree) NormRD= 0.2627763750884 SCF= 24 Eeigen=-14618.9151810892781 (Hartree) NormRD= 0.1278219008563 SCF= 25 Eeigen=-14618.8964819781268 (Hartree) NormRD= 0.0622078660209 SCF= 26 Eeigen=-14618.8781699975007 (Hartree) NormRD= 0.0302878343030 SCF= 27 Eeigen=-14618.8619912633912 (Hartree) NormRD= 0.0147516649795 SCF= 28 Eeigen=-14618.8485102692921 (Hartree) NormRD= 0.0071868103274 SCF= 29 Eeigen=-14618.8377594975682 (Hartree) NormRD= 0.0035020950346 SCF= 30 Eeigen=-14618.8293172944632 (Hartree) NormRD= 0.0017068525018 SCF= 31 Eeigen=-14618.8228275405272 (Hartree) NormRD= 0.0008319987716 SCF= 32 Eeigen=-14618.8179155882390 (Hartree) NormRD= 0.0004055953392 SCF= 33 Eeigen=-14618.8142419462310 (Hartree) NormRD= 0.0001977397870 SCF= 34 Eeigen=-14618.8115204333953 (Hartree) NormRD= 0.0000964084837 SCF= 35 Eeigen=-14618.8095198981191 (Hartree) NormRD= 0.0000470053736 SCF= 36 Eeigen=-14618.8080588549328 (Hartree) NormRD= 0.0000229183472 SCF= 37 Eeigen=-14618.8069976738625 (Hartree) NormRD= 0.0000111741980 SCF= 38 Eeigen=-14618.8062305546118 (Hartree) NormRD= 0.0000054480561 SCF= 39 Eeigen=-14618.8056782814547 (Hartree) NormRD= 0.0000026561629 SCF= 40 Eeigen=-14618.8052821099154 (Hartree) NormRD= 0.0000012949481 SCF= 41 Eeigen=-14618.8049988189705 (Hartree) NormRD= 0.0000006312943 SCF= 42 Eeigen=-14618.8047968173632 (Hartree) NormRD= 0.0000003077450 SCF= 43 Eeigen=-14618.8046531434375 (Hartree) NormRD= 0.0000001500128 SCF= 44 Eeigen=-14618.8045511877808 (Hartree) NormRD= 0.0000000731210 SCF= 45 Eeigen=-14618.8044789859869 (Hartree) NormRD= 0.0000000356396 SCF= 46 Eeigen=-14618.8044279510159 (Hartree) NormRD= 0.0000000173699 SCF= 47 Eeigen=-14618.8043919393531 (Hartree) NormRD= 0.0000000084652 SCF= 48 Eeigen=-14618.8043665687492 (Hartree) NormRD= 0.0000000041253 SCF= 49 Eeigen=-14618.8043487207815 (Hartree) NormRD= 0.0000000020102 SCF= 50 Eeigen=-14618.8043361820437 (Hartree) NormRD= 0.0000000009795 SCF= 51 Eeigen=-14618.8043273841049 (Hartree) NormRD= 0.0000000004773 SCF= 52 Eeigen=-14618.8043213445926 (Hartree) NormRD= 0.0000000002367 SCF= 53 Eeigen=-14618.8043193089288 (Hartree) NormRD= 0.0000000001746 SCF= 54 Eeigen=-14618.8043188949650 (Hartree) NormRD= 0.0000000001631 SCF= 55 Eeigen=-14618.8043188250358 (Hartree) NormRD= 0.0000000001612 SCF= 56 Eeigen=-14618.8043188130832 (Hartree) NormRD= 0.0000000001609 SCF= 57 Eeigen=-14618.8043188010834 (Hartree) NormRD= 0.0000000001605 SCF= 58 Eeigen=-14618.8043187891035 (Hartree) NormRD= 0.0000000001602 SCF= 59 Eeigen=-14618.8043187772455 (Hartree) NormRD= 0.0000000001599 SCF= 60 Eeigen=-14618.8043187652147 (Hartree) NormRD= 0.0000000001596 SCF= 61 Eeigen=-14618.8043187532876 (Hartree) NormRD= 0.0000000001593 SCF= 62 Eeigen=-14618.8043187413914 (Hartree) NormRD= 0.0000000001589 SCF= 63 Eeigen=-14618.8043187295243 (Hartree) NormRD= 0.0000000001586 SCF= 64 Eeigen=-14618.8043187176045 (Hartree) NormRD= 0.0000000001583 SCF= 65 Eeigen=-14618.8043187056610 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3578.8071395679308 n= 2 l= 0 -652.6784581243660 n= 2 l= 1 -559.1355848069716 n= 3 l= 0 -160.1127055708955 n= 3 l= 1 -133.5702122786888 n= 3 l= 2 -106.1693144449313 n= 4 l= 0 -38.0805780037264 n= 4 l= 1 -29.3322671461461 n= 4 l= 2 -19.1182989709760 n= 4 l= 3 -7.9209192364038 n= 5 l= 0 -7.3039985674932 n= 5 l= 1 -4.7193377144304 n= 5 l= 2 -1.7176431869641 n= 6 l= 0 -0.7958450489956 n= 6 l= 1 -0.2928369871760 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14618.8043187056610 Ekin = 26819.8677595901681 EHart = 8974.3172638117994 Exc = -408.5326680177776 Eec = -58844.8280573656011 Etot = Ekin + EHart + Exc + Eec Etot = -23459.1757019814104 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.79419449367702 l mu 0 1 -0.01146140969266 l mu 0 2 0.22142331877864 l mu 0 3 0.59347683439426 l mu 0 4 1.09654097599533 l mu 1 0 -0.29108664898168 l mu 1 1 0.07149210533315 l mu 1 2 0.33494533760545 l mu 1 3 0.73763494048977 l mu 1 4 1.25988301500126 l mu 2 0 -1.71249480962170 l mu 2 1 0.06841281532182 l mu 2 2 0.24806624268439 l mu 2 3 0.56553655668051 l mu 2 4 1.01206048983628 l mu 3 0 0.18875864372094 l mu 3 1 0.38682331198696 l mu 3 2 0.63008449940277 l mu 3 3 0.98788050451844 l mu 3 4 1.47601689456505 l mu 4 0 0.30230576192313 l mu 4 1 0.61503853971422 l mu 4 2 1.02087287436591 l mu 4 3 1.52076539012215 l mu 4 4 2.12086597299094 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5