*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr12.0 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 2.639 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 12.00000 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=-20327.5357788430738 (Hartree) NormRD=347541.2721599153592 SCF= 2 Eeigen=-16739.7886931790745 (Hartree) NormRD=361704.4131264975877 SCF= 3 Eeigen=-15937.2357469081817 (Hartree) NormRD=332895.6716944799991 SCF= 4 Eeigen=-15946.9585688088646 (Hartree) NormRD=324221.6557485875092 SCF= 5 Eeigen=-16390.2296956164428 (Hartree) NormRD=151769.8672250407690 SCF= 6 Eeigen=-15839.4077663094959 (Hartree) NormRD=68276.8322515636391 SCF= 7 Eeigen=-15347.9474289806967 (Hartree) NormRD=32855.5774267796660 SCF= 8 Eeigen=-15152.7319583865137 (Hartree) NormRD=15490.5523002229602 SCF= 9 Eeigen=-15051.5751472852153 (Hartree) NormRD=7320.4231538661306 SCF= 10 Eeigen=-15004.4490384514993 (Hartree) NormRD=3468.0433196435856 SCF= 11 Eeigen=-14985.5170114095381 (Hartree) NormRD=1647.2900385828241 SCF= 12 Eeigen=-14979.8285341761348 (Hartree) NormRD=784.5742603790798 SCF= 13 Eeigen=-14979.5991353156223 (Hartree) NormRD=374.6934358479066 SCF= 14 Eeigen=-14981.1625636746212 (Hartree) NormRD=179.4122605274820 SCF= 15 Eeigen=-14982.9734010965858 (Hartree) NormRD= 86.1178132689118 SCF= 16 Eeigen=-14984.4902966236205 (Hartree) NormRD= 41.4287902490619 SCF= 17 Eeigen=-14985.6053958301327 (Hartree) NormRD= 19.9695513288693 SCF= 18 Eeigen=-14986.3694208688012 (Hartree) NormRD= 9.6426086215322 SCF= 19 Eeigen=-14986.8702222098400 (Hartree) NormRD= 4.6640313918202 SCF= 20 Eeigen=-14987.1894350461062 (Hartree) NormRD= 2.2585904100967 SCF= 21 Eeigen=-14987.3890072166669 (Hartree) NormRD= 1.0949796327746 SCF= 22 Eeigen=-14987.5111366093624 (Hartree) NormRD= 0.5313751304880 SCF= 23 Eeigen=-14987.5851922478960 (Hartree) NormRD= 0.2580834255571 SCF= 24 Eeigen=-14987.6294883890168 (Hartree) NormRD= 0.1254375141697 SCF= 25 Eeigen=-14987.6556620658957 (Hartree) NormRD= 0.0610034998688 SCF= 26 Eeigen=-14987.6709199508623 (Hartree) NormRD= 0.0296824448800 SCF= 27 Eeigen=-14987.6797018873531 (Hartree) NormRD= 0.0144485912539 SCF= 28 Eeigen=-14987.6846834262033 (Hartree) NormRD= 0.0070355877311 SCF= 29 Eeigen=-14987.6874662953596 (Hartree) NormRD= 0.0034268628409 SCF= 30 Eeigen=-14987.6889980486376 (Hartree) NormRD= 0.0016695166007 SCF= 31 Eeigen=-14987.6898309438075 (Hartree) NormRD= 0.0008134604882 SCF= 32 Eeigen=-14987.6902828480997 (Hartree) NormRD= 0.0003964307681 SCF= 33 Eeigen=-14987.6905302591913 (Hartree) NormRD= 0.0001932159777 SCF= 34 Eeigen=-14987.6906707378894 (Hartree) NormRD= 0.0000941782651 SCF= 35 Eeigen=-14987.6907571208394 (Hartree) NormRD= 0.0000459070576 SCF= 36 Eeigen=-14987.6908166090143 (Hartree) NormRD= 0.0000223779450 SCF= 37 Eeigen=-14987.6908625647338 (Hartree) NormRD= 0.0000109085043 SCF= 38 Eeigen=-14987.6909011468633 (Hartree) NormRD= 0.0000053175008 SCF= 39 Eeigen=-14987.6909357176737 (Hartree) NormRD= 0.0000025920470 SCF= 40 Eeigen=-14987.6909661396821 (Hartree) NormRD= 0.0000012634735 SCF= 41 Eeigen=-14987.6909929038393 (Hartree) NormRD= 0.0000006158482 SCF= 42 Eeigen=-14987.6910162184140 (Hartree) NormRD= 0.0000003001682 SCF= 43 Eeigen=-14987.6910354887568 (Hartree) NormRD= 0.0000001462950 SCF= 44 Eeigen=-14987.6910528083536 (Hartree) NormRD= 0.0000000712976 SCF= 45 Eeigen=-14987.6910671701189 (Hartree) NormRD= 0.0000000347453 SCF= 46 Eeigen=-14987.6910789808153 (Hartree) NormRD= 0.0000000169313 SCF= 47 Eeigen=-14987.6910886034093 (Hartree) NormRD= 0.0000000082501 SCF= 48 Eeigen=-14987.6910963719110 (Hartree) NormRD= 0.0000000040198 SCF= 49 Eeigen=-14987.6911025900827 (Hartree) NormRD= 0.0000000019585 SCF= 50 Eeigen=-14987.6911075294520 (Hartree) NormRD= 0.0000000009541 SCF= 51 Eeigen=-14987.6911114248796 (Hartree) NormRD= 0.0000000004648 SCF= 52 Eeigen=-14987.6911143385059 (Hartree) NormRD= 0.0000000002355 SCF= 53 Eeigen=-14987.6911154077625 (Hartree) NormRD= 0.0000000001766 SCF= 54 Eeigen=-14987.6911156344759 (Hartree) NormRD= 0.0000000001657 SCF= 55 Eeigen=-14987.6911156736023 (Hartree) NormRD= 0.0000000001638 SCF= 56 Eeigen=-14987.6911156804308 (Hartree) NormRD= 0.0000000001635 SCF= 57 Eeigen=-14987.6911156873921 (Hartree) NormRD= 0.0000000001632 SCF= 58 Eeigen=-14987.6911156944370 (Hartree) NormRD= 0.0000000001628 SCF= 59 Eeigen=-14987.6911157016839 (Hartree) NormRD= 0.0000000001625 SCF= 60 Eeigen=-14987.6911157085069 (Hartree) NormRD= 0.0000000001622 SCF= 61 Eeigen=-14987.6911157154900 (Hartree) NormRD= 0.0000000001618 SCF= 62 Eeigen=-14987.6911157227369 (Hartree) NormRD= 0.0000000001615 SCF= 63 Eeigen=-14987.6911157295126 (Hartree) NormRD= 0.0000000001612 SCF= 64 Eeigen=-14987.6911157365066 (Hartree) NormRD= 0.0000000001609 SCF= 65 Eeigen=-14987.6911157436716 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3633.2188487799522 n= 2 l= 0 -666.6717160422893 n= 2 l= 1 -575.8332874980110 n= 3 l= 0 -164.6071866608810 n= 3 l= 1 -138.5285826665383 n= 3 l= 2 -110.3338019782050 n= 4 l= 0 -39.7054238621353 n= 4 l= 1 -30.9956734195402 n= 4 l= 2 -20.4541232613548 n= 4 l= 3 -8.9545608113632 n= 5 l= 0 -7.9339114552012 n= 5 l= 1 -5.3015277468782 n= 5 l= 2 -2.1371553933589 n= 6 l= 0 -1.0152831436958 n= 6 l= 1 -0.4562861152937 n= 7 l= 0 -0.0795734895178 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14987.6911157436716 Ekin = 27176.8347513086337 EHart = 9189.4327436324929 Exc = -415.3797080500568 Eec = -59991.8080073493329 Etot = Ekin + EHart + Exc + Eec Etot = -24040.9202204582616 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.01416290989268 l mu 0 1 -0.07991965393154 l mu 0 2 0.07871134166706 l mu 0 3 0.31300792537972 l mu 0 4 0.64056348499490 l mu 1 0 -0.45482446018843 l mu 1 1 -0.00944224907429 l mu 1 2 0.15537256982805 l mu 1 3 0.41349945658424 l mu 1 4 0.76080150130565 l mu 2 0 -2.13236032443284 l mu 2 1 -0.00409036555483 l mu 2 2 0.11004054405657 l mu 2 3 0.31406387533991 l mu 2 4 0.60701728231377 l mu 3 0 0.09884184535015 l mu 3 1 0.23057421478929 l mu 3 2 0.37902201369113 l mu 3 3 0.61843748337640 l mu 3 4 0.94740472518893 l mu 4 0 0.17909802185288 l mu 4 1 0.39585545598160 l mu 4 2 0.67661325130867 l mu 4 3 1.01948573906833 l mu 4 4 1.42871030422985 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5