*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr9.0 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 2.398 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 9.00000 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=-20327.4784778670582 (Hartree) NormRD=347481.9196251485264 SCF= 2 Eeigen=-16739.5088765926885 (Hartree) NormRD=361713.6011269501178 SCF= 3 Eeigen=-15936.8531921694848 (Hartree) NormRD=332901.0393464585650 SCF= 4 Eeigen=-15946.6134226748673 (Hartree) NormRD=324227.3425987461233 SCF= 5 Eeigen=-16390.2890588407863 (Hartree) NormRD=151770.4943405393569 SCF= 6 Eeigen=-15842.9080213474608 (Hartree) NormRD=68268.1609281004494 SCF= 7 Eeigen=-15347.7289711364956 (Hartree) NormRD=32860.2323050713312 SCF= 8 Eeigen=-15152.4544125997636 (Hartree) NormRD=15492.8581605631225 SCF= 9 Eeigen=-15051.3000966099880 (Hartree) NormRD=7321.5232145373011 SCF= 10 Eeigen=-15004.1932717316740 (Hartree) NormRD=3468.5688497110250 SCF= 11 Eeigen=-14985.2794589429977 (Hartree) NormRD=1647.5368368823015 SCF= 12 Eeigen=-14979.5946565320028 (Hartree) NormRD=784.6963089618207 SCF= 13 Eeigen=-14979.3314073855327 (Hartree) NormRD=374.7550534368257 SCF= 14 Eeigen=-14980.8036878217299 (Hartree) NormRD=179.4480646326422 SCF= 15 Eeigen=-14982.4704524702684 (Hartree) NormRD= 86.1363550720950 SCF= 16 Eeigen=-14983.8137590006354 (Hartree) NormRD= 41.4395614561853 SCF= 17 Eeigen=-14984.7516808923647 (Hartree) NormRD= 19.9756028661441 SCF= 18 Eeigen=-14985.3526312125941 (Hartree) NormRD= 9.6464804377007 SCF= 19 Eeigen=-14985.7131884717455 (Hartree) NormRD= 4.6654105180082 SCF= 20 Eeigen=-14985.9168852676612 (Hartree) NormRD= 2.2593387740820 SCF= 21 Eeigen=-14986.0233251899972 (Hartree) NormRD= 1.0953970118170 SCF= 22 Eeigen=-14986.0733648279584 (Hartree) NormRD= 0.5316026547167 SCF= 23 Eeigen=-14986.0916717434993 (Hartree) NormRD= 0.2582059694527 SCF= 24 Eeigen=-14986.0934559427824 (Hartree) NormRD= 0.1255029581925 SCF= 25 Eeigen=-14986.0875741997170 (Hartree) NormRD= 0.0610381716745 SCF= 26 Eeigen=-14986.0787801447132 (Hartree) NormRD= 0.0297007188457 SCF= 27 Eeigen=-14986.0695999972650 (Hartree) NormRD= 0.0144581744365 SCF= 28 Eeigen=-14986.0612409414571 (Hartree) NormRD= 0.0070405942720 SCF= 29 Eeigen=-14986.0541513551416 (Hartree) NormRD= 0.0034294700429 SCF= 30 Eeigen=-14986.0483989631939 (Hartree) NormRD= 0.0016708706285 SCF= 31 Eeigen=-14986.0438706199911 (Hartree) NormRD= 0.0008142099918 SCF= 32 Eeigen=-14986.0403820693136 (Hartree) NormRD= 0.0003968169076 SCF= 33 Eeigen=-14986.0377406886528 (Hartree) NormRD= 0.0001934146332 SCF= 34 Eeigen=-14986.0357656392880 (Hartree) NormRD= 0.0000942803209 SCF= 35 Eeigen=-14986.0343046300895 (Hartree) NormRD= 0.0000459594207 SCF= 36 Eeigen=-14986.0332334377199 (Hartree) NormRD= 0.0000224047794 SCF= 37 Eeigen=-14986.0324539219091 (Hartree) NormRD= 0.0000109222410 SCF= 38 Eeigen=-14986.0318903028383 (Hartree) NormRD= 0.0000053245194 SCF= 39 Eeigen=-14986.0314864823431 (Hartree) NormRD= 0.0000025956331 SCF= 40 Eeigen=-14986.0311973316657 (Hartree) NormRD= 0.0000012653040 SCF= 41 Eeigen=-14986.0309912902940 (Hartree) NormRD= 0.0000006167819 SCF= 42 Eeigen=-14986.0308450908160 (Hartree) NormRD= 0.0000003006453 SCF= 43 Eeigen=-14986.0307403317820 (Hartree) NormRD= 0.0000001465388 SCF= 44 Eeigen=-14986.0306667686837 (Hartree) NormRD= 0.0000000714215 SCF= 45 Eeigen=-14986.0306152041849 (Hartree) NormRD= 0.0000000348073 SCF= 46 Eeigen=-14986.0305805577082 (Hartree) NormRD= 0.0000000169629 SCF= 47 Eeigen=-14986.0305561668538 (Hartree) NormRD= 0.0000000082662 SCF= 48 Eeigen=-14986.0305391155271 (Hartree) NormRD= 0.0000000040279 SCF= 49 Eeigen=-14986.0305272541555 (Hartree) NormRD= 0.0000000019626 SCF= 50 Eeigen=-14986.0305190347408 (Hartree) NormRD= 0.0000000009562 SCF= 51 Eeigen=-14986.0305133582278 (Hartree) NormRD= 0.0000000004659 SCF= 52 Eeigen=-14986.0305096211450 (Hartree) NormRD= 0.0000000002356 SCF= 53 Eeigen=-14986.0305084025877 (Hartree) NormRD= 0.0000000001765 SCF= 54 Eeigen=-14986.0305081555071 (Hartree) NormRD= 0.0000000001655 SCF= 55 Eeigen=-14986.0305081134193 (Hartree) NormRD= 0.0000000001636 SCF= 56 Eeigen=-14986.0305081058777 (Hartree) NormRD= 0.0000000001633 SCF= 57 Eeigen=-14986.0305080985418 (Hartree) NormRD= 0.0000000001630 SCF= 58 Eeigen=-14986.0305080908311 (Hartree) NormRD= 0.0000000001626 SCF= 59 Eeigen=-14986.0305080833186 (Hartree) NormRD= 0.0000000001623 SCF= 60 Eeigen=-14986.0305080760809 (Hartree) NormRD= 0.0000000001620 SCF= 61 Eeigen=-14986.0305080683102 (Hartree) NormRD= 0.0000000001617 SCF= 62 Eeigen=-14986.0305080608414 (Hartree) NormRD= 0.0000000001613 SCF= 63 Eeigen=-14986.0305080536054 (Hartree) NormRD= 0.0000000001610 SCF= 64 Eeigen=-14986.0305080461039 (Hartree) NormRD= 0.0000000001607 SCF= 65 Eeigen=-14986.0305080386315 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3633.1640727160857 n= 2 l= 0 -666.6428085391199 n= 2 l= 1 -575.8081611606251 n= 3 l= 0 -164.5880259346879 n= 3 l= 1 -138.5060178399187 n= 3 l= 2 -110.3169176152195 n= 4 l= 0 -39.6885701902442 n= 4 l= 1 -30.9768572190771 n= 4 l= 2 -20.4362107848441 n= 4 l= 3 -8.9389223111004 n= 5 l= 0 -7.9173267257889 n= 5 l= 1 -5.2842854313647 n= 5 l= 2 -2.1201772721476 n= 6 l= 0 -0.9990528954505 n= 6 l= 1 -0.4407083937603 n= 7 l= 0 -0.0566446898802 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14986.0305080386315 Ekin = 27177.1789412263170 EHart = 9190.6453319665216 Exc = -415.3905987782372 Eec = -59992.9028785250994 Etot = Ekin + EHart + Exc + Eec Etot = -24040.4692041104972 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.99796043280738 l mu 0 1 -0.05709339513578 l mu 0 2 0.23931946310184 l mu 0 3 0.70857645536655 l mu 0 4 1.33936575214591 l mu 1 0 -0.43929017429771 l mu 1 1 0.04095017568649 l mu 1 2 0.37559678390484 l mu 1 3 0.88097938426465 l mu 1 4 1.53857029396349 l mu 2 0 -2.11549675978518 l mu 2 1 0.02115616870402 l mu 2 2 0.24313781347441 l mu 2 3 0.64193175757949 l mu 2 4 1.20079348430982 l mu 3 0 0.17274098505806 l mu 3 1 0.34795521510534 l mu 3 2 0.64315808410875 l mu 3 3 1.11048478403437 l mu 3 4 1.72623949286753 l mu 4 0 0.32634621064956 l mu 4 1 0.70851715717985 l mu 4 2 1.19505274448093 l mu 4 3 1.80085429535428 l mu 4 4 2.54011703286341 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5