*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 87 max.ocupied.N 7 total.electron 87.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.197 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 7.00000 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=-20327.4310980125629 (Hartree) NormRD=347492.9534373983042 SCF= 2 Eeigen=-16739.2694565402016 (Hartree) NormRD=361666.0687367029022 SCF= 3 Eeigen=-15936.5351737380042 (Hartree) NormRD=332905.4840564152109 SCF= 4 Eeigen=-15946.2783353114519 (Hartree) NormRD=324217.6399386047269 SCF= 5 Eeigen=-16389.4954761732952 (Hartree) NormRD=151757.0701827383309 SCF= 6 Eeigen=-15839.1403975754838 (Hartree) NormRD=68288.7886239487125 SCF= 7 Eeigen=-15349.0235184027315 (Hartree) NormRD=32854.5294865101096 SCF= 8 Eeigen=-15152.9547421705065 (Hartree) NormRD=15490.7371785733394 SCF= 9 Eeigen=-15051.4200700344609 (Hartree) NormRD=7320.7418913521997 SCF= 10 Eeigen=-15004.1375416446208 (Hartree) NormRD=3468.2793028381825 SCF= 11 Eeigen=-14985.0950614956819 (Hartree) NormRD=1647.4551622029555 SCF= 12 Eeigen=-14979.2020005991544 (Hartree) NormRD=784.6891746653349 SCF= 13 Eeigen=-14978.6150747354477 (Hartree) NormRD=374.7742364846432 SCF= 14 Eeigen=-14979.6991447493092 (Hartree) NormRD=179.4665207867037 SCF= 15 Eeigen=-14980.9816602004539 (Hartree) NormRD= 86.1522260749727 SCF= 16 Eeigen=-14981.9886196678217 (Hartree) NormRD= 41.4497781567742 SCF= 17 Eeigen=-14982.6513038767898 (Hartree) NormRD= 19.9817945002554 SCF= 18 Eeigen=-14983.0371291366027 (Hartree) NormRD= 9.6495224629587 SCF= 19 Eeigen=-14983.2334688142619 (Hartree) NormRD= 4.6674035742154 SCF= 20 Eeigen=-14983.3140125182072 (Hartree) NormRD= 2.2604169887837 SCF= 21 Eeigen=-14983.3291319299442 (Hartree) NormRD= 1.0959884137293 SCF= 22 Eeigen=-14983.3111618506209 (Hartree) NormRD= 0.5319148624296 SCF= 23 Eeigen=-14983.2795190204452 (Hartree) NormRD= 0.2583699033767 SCF= 24 Eeigen=-14983.2447141700668 (Hartree) NormRD= 0.1255886246591 SCF= 25 Eeigen=-14983.2120987855433 (Hartree) NormRD= 0.0610829601359 SCF= 26 Eeigen=-14983.1840581500819 (Hartree) NormRD= 0.0297239683910 SCF= 27 Eeigen=-14983.1607879128678 (Hartree) NormRD= 0.0144702208108 SCF= 28 Eeigen=-14983.1421575937784 (Hartree) NormRD= 0.0070468239379 SCF= 29 Eeigen=-14983.1276059032261 (Hartree) NormRD= 0.0034326864754 SCF= 30 Eeigen=-14983.1164435616101 (Hartree) NormRD= 0.0016725289867 SCF= 31 Eeigen=-14983.1079987325902 (Hartree) NormRD= 0.0008150638311 SCF= 32 Eeigen=-14983.1016792878054 (Hartree) NormRD= 0.0003972561319 SCF= 33 Eeigen=-14983.0969920223597 (Hartree) NormRD= 0.0001936402845 SCF= 34 Eeigen=-14983.0935407436864 (Hartree) NormRD= 0.0000943961386 SCF= 35 Eeigen=-14983.0910151157095 (Hartree) NormRD= 0.0000460188126 SCF= 36 Eeigen=-14983.0891765223314 (Hartree) NormRD= 0.0000224352101 SCF= 37 Eeigen=-14983.0878440880497 (Hartree) NormRD= 0.0000109378203 SCF= 38 Eeigen=-14983.0868822404573 (Hartree) NormRD= 0.0000053325010 SCF= 39 Eeigen=-14983.0861902850447 (Hartree) NormRD= 0.0000025997123 SCF= 40 Eeigen=-14983.0856939940913 (Hartree) NormRD= 0.0000012673874 SCF= 41 Eeigen=-14983.0853389948988 (Hartree) NormRD= 0.0000006178453 SCF= 42 Eeigen=-14983.0850856710949 (Hartree) NormRD= 0.0000003011851 SCF= 43 Eeigen=-14983.0849052903741 (Hartree) NormRD= 0.0000001468142 SCF= 44 Eeigen=-14983.0847770993696 (Hartree) NormRD= 0.0000000715619 SCF= 45 Eeigen=-14983.0846861576993 (Hartree) NormRD= 0.0000000348797 SCF= 46 Eeigen=-14983.0846217454364 (Hartree) NormRD= 0.0000000169997 SCF= 47 Eeigen=-14983.0845761905257 (Hartree) NormRD= 0.0000000082849 SCF= 48 Eeigen=-14983.0845440146786 (Hartree) NormRD= 0.0000000040374 SCF= 49 Eeigen=-14983.0845213169159 (Hartree) NormRD= 0.0000000019674 SCF= 50 Eeigen=-14983.0845053240446 (Hartree) NormRD= 0.0000000009587 SCF= 51 Eeigen=-14983.0844940666466 (Hartree) NormRD= 0.0000000004671 SCF= 52 Eeigen=-14983.0844864781102 (Hartree) NormRD= 0.0000000002358 SCF= 53 Eeigen=-14983.0844839441506 (Hartree) NormRD= 0.0000000001763 SCF= 54 Eeigen=-14983.0844834264299 (Hartree) NormRD= 0.0000000001653 SCF= 55 Eeigen=-14983.0844833379979 (Hartree) NormRD= 0.0000000001634 SCF= 56 Eeigen=-14983.0844833225146 (Hartree) NormRD= 0.0000000001631 SCF= 57 Eeigen=-14983.0844833063366 (Hartree) NormRD= 0.0000000001627 SCF= 58 Eeigen=-14983.0844832908260 (Hartree) NormRD= 0.0000000001624 SCF= 59 Eeigen=-14983.0844832754065 (Hartree) NormRD= 0.0000000001621 SCF= 60 Eeigen=-14983.0844832594594 (Hartree) NormRD= 0.0000000001618 SCF= 61 Eeigen=-14983.0844832438161 (Hartree) NormRD= 0.0000000001614 SCF= 62 Eeigen=-14983.0844832281564 (Hartree) NormRD= 0.0000000001611 SCF= 63 Eeigen=-14983.0844832122802 (Hartree) NormRD= 0.0000000001608 SCF= 64 Eeigen=-14983.0844831968898 (Hartree) NormRD= 0.0000000001605 SCF= 65 Eeigen=-14983.0844831813756 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3633.1001701238902 n= 2 l= 0 -666.6005971615252 n= 2 l= 1 -575.7690983052146 n= 3 l= 0 -164.5539685749539 n= 3 l= 1 -138.4691301598653 n= 3 l= 2 -110.2847564547900 n= 4 l= 0 -39.6565060472792 n= 4 l= 1 -30.9431716865328 n= 4 l= 2 -20.4032898175351 n= 4 l= 3 -8.9079021570186 n= 5 l= 0 -7.8857957169277 n= 5 l= 1 -5.2523033679167 n= 5 l= 2 -2.0886767453874 n= 6 l= 0 -0.9697996677596 n= 6 l= 1 -0.4134306454621 n= 7 l= 0 0.0098567686289 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14983.0844831813756 Ekin = 27177.6338976798397 EHart = 9193.1853573389508 Exc = -415.4250490245383 Eec = -59995.4474343087204 Etot = Ekin + EHart + Exc + Eec Etot = -24040.0532283144676 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.96873347241544 l mu 0 1 0.00903216701251 l mu 0 2 0.56675481355660 l mu 0 3 1.41822120340243 l mu 0 4 2.51388479447912 l mu 1 0 -0.41204843755522 l mu 1 1 0.16257311785771 l mu 1 2 0.78990493808600 l mu 1 3 1.68573989847600 l mu 1 4 2.80269537083590 l mu 2 0 -2.08409426430711 l mu 2 1 0.07345306396149 l mu 2 2 0.48812359790322 l mu 2 3 1.20723468394856 l mu 2 4 2.19338856691731 l mu 3 0 0.26211916222221 l mu 3 1 0.52515122419874 l mu 3 2 1.07838598573296 l mu 3 3 1.89687923737367 l mu 3 4 2.96313633155252 l mu 4 0 0.55030616512934 l mu 4 1 1.16685285452064 l mu 4 2 1.96771345277332 l mu 4 3 2.99784298511726 l mu 4 4 4.27679864829020 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5