*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ac8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 89 max.ocupied.N 7 total.electron 89.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 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 2.70000 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 8.00000 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=-21835.4577245338696 (Hartree) NormRD=388754.5688546387246 SCF= 2 Eeigen=-17781.9161653124647 (Hartree) NormRD=401764.7432727582054 SCF= 3 Eeigen=-16833.4807518889938 (Hartree) NormRD=370659.2656465797336 SCF= 4 Eeigen=-16845.4512424276218 (Hartree) NormRD=360727.7421147678979 SCF= 5 Eeigen=-17330.1119429398095 (Hartree) NormRD=168224.1387235460861 SCF= 6 Eeigen=-16765.1449678577992 (Hartree) NormRD=77613.5899737359287 SCF= 7 Eeigen=-16414.3551100239347 (Hartree) NormRD=36397.2817278402945 SCF= 8 Eeigen=-16157.6864782988832 (Hartree) NormRD=17210.4046224682497 SCF= 9 Eeigen=-16025.7577603032605 (Hartree) NormRD=8150.8556907173788 SCF= 10 Eeigen=-15964.2641791669084 (Hartree) NormRD=3867.5878121786659 SCF= 11 Eeigen=-15939.2440095862839 (Hartree) NormRD=1839.1810712375375 SCF= 12 Eeigen=-15931.4008363052726 (Hartree) NormRD=876.6838507024605 SCF= 13 Eeigen=-15930.7059505724465 (Hartree) NormRD=418.9268995469874 SCF= 14 Eeigen=-15932.3924006545785 (Hartree) NormRD=200.6765503180264 SCF= 15 Eeigen=-15934.4423768240085 (Hartree) NormRD= 96.3542474059997 SCF= 16 Eeigen=-15936.1574425662930 (Hartree) NormRD= 46.3638735434311 SCF= 17 Eeigen=-15937.4006030751134 (Hartree) NormRD= 22.3520909999491 SCF= 18 Eeigen=-15938.2342843617935 (Hartree) NormRD= 10.7945244812963 SCF= 19 Eeigen=-15938.7663574270264 (Hartree) NormRD= 5.2217368568615 SCF= 20 Eeigen=-15939.0927160678020 (Hartree) NormRD= 2.5288331157369 SCF= 21 Eeigen=-15939.2860838105134 (Hartree) NormRD= 1.2260959557826 SCF= 22 Eeigen=-15939.3968065190893 (Hartree) NormRD= 0.5950367788170 SCF= 23 Eeigen=-15939.4570622688407 (Hartree) NormRD= 0.2890182052860 SCF= 24 Eeigen=-15939.4877646467357 (Hartree) NormRD= 0.1404799214209 SCF= 25 Eeigen=-15939.5016160935847 (Hartree) NormRD= 0.0683224707677 SCF= 26 Eeigen=-15939.5063125046217 (Hartree) NormRD= 0.0332453989380 SCF= 27 Eeigen=-15939.5063450684229 (Hartree) NormRD= 0.0161838522924 SCF= 28 Eeigen=-15939.5042589038567 (Hartree) NormRD= 0.0078810317413 SCF= 29 Eeigen=-15939.5014368577868 (Hartree) NormRD= 0.0038389087826 SCF= 30 Eeigen=-15939.4985813956700 (Hartree) NormRD= 0.0018703898151 SCF= 31 Eeigen=-15939.4960203122409 (Hartree) NormRD= 0.0009114566106 SCF= 32 Eeigen=-15939.4938643167498 (Hartree) NormRD= 0.0004442236285 SCF= 33 Eeigen=-15939.4921230500695 (Hartree) NormRD= 0.0002165279874 SCF= 34 Eeigen=-15939.4907562768949 (Hartree) NormRD= 0.0001055505009 SCF= 35 Eeigen=-15939.4897059957602 (Hartree) NormRD= 0.0000514552269 SCF= 36 Eeigen=-15939.4889112358360 (Hartree) NormRD= 0.0000250848971 SCF= 37 Eeigen=-15939.4883173775343 (Hartree) NormRD= 0.0000122292829 SCF= 38 Eeigen=-15939.4878781447751 (Hartree) NormRD= 0.0000059619577 SCF= 39 Eeigen=-15939.4875560113160 (Hartree) NormRD= 0.0000029065015 SCF= 40 Eeigen=-15939.4873214364707 (Hartree) NormRD= 0.0000014169077 SCF= 41 Eeigen=-15939.4871516587500 (Hartree) NormRD= 0.0000006907136 SCF= 42 Eeigen=-15939.4870294291795 (Hartree) NormRD= 0.0000003366953 SCF= 43 Eeigen=-15939.4869418401158 (Hartree) NormRD= 0.0000001641180 SCF= 44 Eeigen=-15939.4868793337992 (Hartree) NormRD= 0.0000000799933 SCF= 45 Eeigen=-15939.4868348930377 (Hartree) NormRD= 0.0000000389877 SCF= 46 Eeigen=-15939.4868034024948 (Hartree) NormRD= 0.0000000190010 SCF= 47 Eeigen=-15939.4867811578042 (Hartree) NormRD= 0.0000000092598 SCF= 48 Eeigen=-15939.4867654889549 (Hartree) NormRD= 0.0000000045123 SCF= 49 Eeigen=-15939.4867544813569 (Hartree) NormRD= 0.0000000021987 SCF= 50 Eeigen=-15939.4867467676449 (Hartree) NormRD= 0.0000000010713 SCF= 51 Eeigen=-15939.4867413749780 (Hartree) NormRD= 0.0000000005220 SCF= 52 Eeigen=-15939.4867376134298 (Hartree) NormRD= 0.0000000002543 SCF= 53 Eeigen=-15939.4867362469322 (Hartree) NormRD= 0.0000000001804 SCF= 54 Eeigen=-15939.4867359548225 (Hartree) NormRD= 0.0000000001663 SCF= 55 Eeigen=-15939.4867359042746 (Hartree) NormRD= 0.0000000001639 SCF= 56 Eeigen=-15939.4867358958800 (Hartree) NormRD= 0.0000000001635 SCF= 57 Eeigen=-15939.4867358889514 (Hartree) NormRD= 0.0000000001631 SCF= 58 Eeigen=-15939.4867358822030 (Hartree) NormRD= 0.0000000001628 SCF= 59 Eeigen=-15939.4867358750398 (Hartree) NormRD= 0.0000000001625 SCF= 60 Eeigen=-15939.4867358685369 (Hartree) NormRD= 0.0000000001622 SCF= 61 Eeigen=-15939.4867358613465 (Hartree) NormRD= 0.0000000001618 SCF= 62 Eeigen=-15939.4867358541724 (Hartree) NormRD= 0.0000000001615 SCF= 63 Eeigen=-15939.4867358472166 (Hartree) NormRD= 0.0000000001612 SCF= 64 Eeigen=-15939.4867358402917 (Hartree) NormRD= 0.0000000001609 SCF= 65 Eeigen=-15939.4867358333886 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3828.3877841200920 n= 2 l= 0 -708.8995772579938 n= 2 l= 1 -609.6916077436661 n= 3 l= 0 -176.9730739628060 n= 3 l= 1 -148.6505406042729 n= 3 l= 2 -118.7315318349293 n= 4 l= 0 -43.8337747998579 n= 4 l= 1 -34.3715166900475 n= 4 l= 2 -23.1449054794777 n= 4 l= 3 -11.0074529120222 n= 5 l= 0 -9.3583986645051 n= 5 l= 1 -6.4349659291969 n= 5 l= 2 -2.9375834972627 n= 6 l= 0 -1.4166578007881 n= 6 l= 1 -0.7205776260457 n= 6 l= 2 -0.0608426283699 n= 7 l= 0 -0.1137797742757 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15939.4867358333886 Ekin = 28930.6725759668698 EHart = 9652.2844682640825 Exc = -431.6280638069767 Eec = -63601.5357321570627 Etot = Ekin + EHart + Exc + Eec Etot = -25450.2067517330870 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.41536805838541 l mu 0 1 -0.11518703167464 l mu 0 2 0.27234330214641 l mu 0 3 0.86933833051609 l mu 0 4 1.67244916109146 l mu 1 0 -0.71877063828066 l mu 1 1 0.01770858096151 l mu 1 2 0.43874276220426 l mu 1 3 1.08116853707133 l mu 1 4 1.91786693440223 l mu 2 0 -2.93182452163855 l mu 2 1 -0.06113439223914 l mu 2 2 0.24523191013724 l mu 2 3 0.75056612726832 l mu 2 4 1.46174359081705 l mu 3 0 0.02712420096708 l mu 3 1 0.25924194136789 l mu 3 2 0.68124713260659 l mu 3 3 1.28275340734964 l mu 3 4 2.06883067898831 l mu 4 0 0.39516741150733 l mu 4 1 0.85077398647009 l mu 4 2 1.43769058095482 l mu 4 3 2.18479646632426 l mu 4 4 3.11324842954977 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5