*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 100 max.ocupied.N 7 total.electron 100.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.565 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 1.70000 local.origin.ratio 3.60000 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 11.00000 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=-32244.7078283449700 (Hartree) NormRD=748571.9822237832705 SCF= 2 Eeigen=-25632.5615394731904 (Hartree) NormRD=733680.6033204272389 SCF= 3 Eeigen=-22764.6397277820033 (Hartree) NormRD=614273.7697112960741 SCF= 4 Eeigen=-22440.6895691051031 (Hartree) NormRD=288615.4432268008240 SCF= 5 Eeigen=-22062.4814298479869 (Hartree) NormRD=135530.4673092293378 SCF= 6 Eeigen=-21865.4368834020534 (Hartree) NormRD=64005.1776023212515 SCF= 7 Eeigen=-21749.1354960847384 (Hartree) NormRD=30345.6215067672128 SCF= 8 Eeigen=-21695.3843412564675 (Hartree) NormRD=14438.3762781989280 SCF= 9 Eeigen=-21681.1614996453682 (Hartree) NormRD=6892.0416816897587 SCF= 10 Eeigen=-21685.9990133088686 (Hartree) NormRD=3299.9394341908765 SCF= 11 Eeigen=-21695.8363081905991 (Hartree) NormRD=1584.5995627873772 SCF= 12 Eeigen=-21703.8869177953384 (Hartree) NormRD=762.9094011321021 SCF= 13 Eeigen=-21708.7736753176978 (Hartree) NormRD=368.1237592652310 SCF= 14 Eeigen=-21711.3394793622829 (Hartree) NormRD=177.9548073593212 SCF= 15 Eeigen=-21712.5955632588448 (Hartree) NormRD= 86.1516094684987 SCF= 16 Eeigen=-21713.1875113810383 (Hartree) NormRD= 41.7608409667387 SCF= 17 Eeigen=-21713.4609547832879 (Hartree) NormRD= 20.2627195306023 SCF= 18 Eeigen=-21713.5858693723603 (Hartree) NormRD= 9.8396162649177 SCF= 19 Eeigen=-21713.6445476246481 (Hartree) NormRD= 4.7814063699968 SCF= 20 Eeigen=-21713.6726781039069 (Hartree) NormRD= 2.3248199737650 SCF= 21 Eeigen=-21713.6867303299477 (Hartree) NormRD= 1.1309362070310 SCF= 22 Eeigen=-21713.6949107500404 (Hartree) NormRD= 0.5503879498401 SCF= 23 Eeigen=-21713.6999287486833 (Hartree) NormRD= 0.2679490929129 SCF= 24 Eeigen=-21713.7032991909546 (Hartree) NormRD= 0.1304857350986 SCF= 25 Eeigen=-21713.7056816792901 (Hartree) NormRD= 0.0635593133334 SCF= 26 Eeigen=-21713.7073580280667 (Hartree) NormRD= 0.0309657316799 SCF= 27 Eeigen=-21713.7085897889301 (Hartree) NormRD= 0.0150887345330 SCF= 28 Eeigen=-21713.7095098661375 (Hartree) NormRD= 0.0073532458615 SCF= 29 Eeigen=-21713.7101526450315 (Hartree) NormRD= 0.0035838256704 SCF= 30 Eeigen=-21713.7106159304421 (Hartree) NormRD= 0.0017468078815 SCF= 31 Eeigen=-21713.7109503514330 (Hartree) NormRD= 0.0008514598835 SCF= 32 Eeigen=-21713.7111918752307 (Hartree) NormRD= 0.0004150453393 SCF= 33 Eeigen=-21713.7113672516462 (Hartree) NormRD= 0.0002023167808 SCF= 34 Eeigen=-21713.7114954454664 (Hartree) NormRD= 0.0000986204602 SCF= 35 Eeigen=-21713.7115899014098 (Hartree) NormRD= 0.0000480723730 SCF= 36 Eeigen=-21713.7116601030320 (Hartree) NormRD= 0.0000234321948 SCF= 37 Eeigen=-21713.7117127317506 (Hartree) NormRD= 0.0000114212969 SCF= 38 Eeigen=-21713.7117525074027 (Hartree) NormRD= 0.0000055667245 SCF= 39 Eeigen=-21713.7117827831680 (Hartree) NormRD= 0.0000027130843 SCF= 40 Eeigen=-21713.7118059629756 (Hartree) NormRD= 0.0000013222205 SCF= 41 Eeigen=-21713.7118237898794 (Hartree) NormRD= 0.0000006443471 SCF= 42 Eeigen=-21713.7118375436257 (Hartree) NormRD= 0.0000003139857 SCF= 43 Eeigen=-21713.7118481752914 (Hartree) NormRD= 0.0000001529934 SCF= 44 Eeigen=-21713.7118564012890 (Hartree) NormRD= 0.0000000745432 SCF= 45 Eeigen=-21713.7118627655036 (Hartree) NormRD= 0.0000000363174 SCF= 46 Eeigen=-21713.7118676861392 (Hartree) NormRD= 0.0000000176927 SCF= 47 Eeigen=-21713.7118714859243 (Hartree) NormRD= 0.0000000086187 SCF= 48 Eeigen=-21713.7118744148647 (Hartree) NormRD= 0.0000000041982 SCF= 49 Eeigen=-21713.7118766685780 (Hartree) NormRD= 0.0000000020448 SCF= 50 Eeigen=-21713.7118783985788 (Hartree) NormRD= 0.0000000009959 SCF= 51 Eeigen=-21713.7118797236581 (Hartree) NormRD= 0.0000000004850 SCF= 52 Eeigen=-21713.7118807321131 (Hartree) NormRD= 0.0000000002370 SCF= 53 Eeigen=-21713.7118811055152 (Hartree) NormRD= 0.0000000001729 SCF= 54 Eeigen=-21713.7118811836663 (Hartree) NormRD= 0.0000000001611 SCF= 55 Eeigen=-21713.7118811968394 (Hartree) NormRD= 0.0000000001592 SCF= 56 Eeigen=-21713.7118811990149 (Hartree) NormRD= 0.0000000001589 SCF= 57 Eeigen=-21713.7118812012450 (Hartree) NormRD= 0.0000000001586 SCF= 58 Eeigen=-21713.7118812034751 (Hartree) NormRD= 0.0000000001582 SCF= 59 Eeigen=-21713.7118812059671 (Hartree) NormRD= 0.0000000001579 SCF= 60 Eeigen=-21713.7118812078807 (Hartree) NormRD= 0.0000000001576 SCF= 61 Eeigen=-21713.7118812100307 (Hartree) NormRD= 0.0000000001573 SCF= 62 Eeigen=-21713.7118812122535 (Hartree) NormRD= 0.0000000001570 SCF= 63 Eeigen=-21713.7118812144072 (Hartree) NormRD= 0.0000000001567 SCF= 64 Eeigen=-21713.7118812166264 (Hartree) NormRD= 0.0000000001563 SCF= 65 Eeigen=-21713.7118812188346 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5085.7155916304328 n= 2 l= 0 -984.1356438726734 n= 2 l= 1 -813.2932818838533 n= 3 l= 0 -255.3287576237517 n= 3 l= 1 -208.2685513482020 n= 3 l= 2 -166.9514464887870 n= 4 l= 0 -67.9082156007998 n= 4 l= 1 -52.3576344521959 n= 4 l= 2 -36.7064366971085 n= 4 l= 3 -20.7826441696802 n= 5 l= 0 -15.4923080191142 n= 5 l= 1 -10.4126874751808 n= 5 l= 2 -5.0545526599486 n= 5 l= 3 -0.1944841468619 n= 6 l= 0 -2.1067902327310 n= 6 l= 1 -0.9378661406289 n= 7 l= 0 -0.1509764315770 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21713.7118812188346 Ekin = 40946.4393350987739 EHart = 12790.8271177483530 Exc = -534.0185544742487 Eec = -87532.4595360641833 Etot = Ekin + EHart + Exc + Eec Etot = -34329.2116376913036 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.10600590994023 l mu 0 1 -0.15685778444883 l mu 0 2 0.05728049832106 l mu 0 3 0.30620100440042 l mu 0 4 0.66673185867000 l mu 1 0 -0.93647572883888 l mu 1 1 -0.02813338076650 l mu 1 2 0.15119415135005 l mu 1 3 0.43548794854395 l mu 1 4 0.82745024316041 l mu 2 0 -0.02799340950610 l mu 2 1 0.10936289729042 l mu 2 2 0.33388077732043 l mu 2 3 0.66319995410957 l mu 2 4 1.09219149391753 l mu 3 0 -0.18750137654504 l mu 3 1 0.13672164851410 l mu 3 2 0.34249693112522 l mu 3 3 0.63831685417945 l mu 3 4 1.02402717936993 l mu 4 0 0.22741447810909 l mu 4 1 0.48501953170566 l mu 4 2 0.82490224092046 l mu 4 3 1.24206409216739 l mu 4 4 1.73564695894203 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5