*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr10.0 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 2.485 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 10.00000 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=-20327.4991456875832 (Hartree) NormRD=347493.2472298804787 SCF= 2 Eeigen=-16739.6154901148184 (Hartree) NormRD=361684.3618392971694 SCF= 3 Eeigen=-15936.9923069432589 (Hartree) NormRD=332899.2191514787846 SCF= 4 Eeigen=-15946.7923029293415 (Hartree) NormRD=324217.6129139350378 SCF= 5 Eeigen=-16390.7447000116008 (Hartree) NormRD=151769.3534280500317 SCF= 6 Eeigen=-15847.2689602066039 (Hartree) NormRD=68275.2413424935366 SCF= 7 Eeigen=-15351.8286442197186 (Hartree) NormRD=32855.0344914557427 SCF= 8 Eeigen=-15154.3238203291075 (Hartree) NormRD=15491.6694797044656 SCF= 9 Eeigen=-15052.1149230008614 (Hartree) NormRD=7321.3254547550951 SCF= 10 Eeigen=-15004.5500019749907 (Hartree) NormRD=3468.5524419235207 SCF= 11 Eeigen=-14985.4527491223344 (Hartree) NormRD=1647.5583437602340 SCF= 12 Eeigen=-14979.7079200403823 (Hartree) NormRD=784.6994012650478 SCF= 13 Eeigen=-14979.4522775996102 (Hartree) NormRD=374.7512993265977 SCF= 14 Eeigen=-14980.9798718198290 (Hartree) NormRD=179.4397857667568 SCF= 15 Eeigen=-14982.7295158631696 (Hartree) NormRD= 86.1312838282645 SCF= 16 Eeigen=-14984.1636281017145 (Hartree) NormRD= 41.4348793987858 SCF= 17 Eeigen=-14985.1865407042806 (Hartree) NormRD= 19.9735833184894 SCF= 18 Eeigen=-14985.8612291979462 (Hartree) NormRD= 9.6447996646878 SCF= 19 Eeigen=-14986.2823223741489 (Hartree) NormRD= 4.6643983839178 SCF= 20 Eeigen=-14986.5335911921302 (Hartree) NormRD= 2.2587928503287 SCF= 21 Eeigen=-14986.6773243697608 (Hartree) NormRD= 1.0951233884709 SCF= 22 Eeigen=-14986.7555227586181 (Hartree) NormRD= 0.5314575714230 SCF= 23 Eeigen=-14986.7953068011739 (Hartree) NormRD= 0.2581301506738 SCF= 24 Eeigen=-14986.8135769071214 (Hartree) NormRD= 0.1254633137539 SCF= 25 Eeigen=-14986.8199307890663 (Hartree) NormRD= 0.0610175691525 SCF= 26 Eeigen=-14986.8201896076280 (Hartree) NormRD= 0.0297123312622 SCF= 27 Eeigen=-14986.8179060357197 (Hartree) NormRD= 0.0144633647112 SCF= 28 Eeigen=-14986.8146028442388 (Hartree) NormRD= 0.0070429096846 SCF= 29 Eeigen=-14986.8112207619633 (Hartree) NormRD= 0.0034305000916 SCF= 30 Eeigen=-14986.8081834398254 (Hartree) NormRD= 0.0016713268879 SCF= 31 Eeigen=-14986.8056411549769 (Hartree) NormRD= 0.0008144108618 SCF= 32 Eeigen=-14986.8036037755046 (Hartree) NormRD= 0.0003969046254 SCF= 33 Eeigen=-14986.8020215330071 (Hartree) NormRD= 0.0001934525094 SCF= 34 Eeigen=-14986.8008187871965 (Hartree) NormRD= 0.0000942964322 SCF= 35 Eeigen=-14986.7999204316184 (Hartree) NormRD= 0.0000459661300 SCF= 36 Eeigen=-14986.7992588442776 (Hartree) NormRD= 0.0000224074699 SCF= 37 Eeigen=-14986.7987786805770 (Hartree) NormRD= 0.0000109232791 SCF= 38 Eeigen=-14986.7984324780791 (Hartree) NormRD= 0.0000053249013 SCF= 39 Eeigen=-14986.7981851523782 (Hartree) NormRD= 0.0000025957511 SCF= 40 Eeigen=-14986.7980099071865 (Hartree) NormRD= 0.0000012653280 SCF= 41 Eeigen=-14986.7978866648136 (Hartree) NormRD= 0.0000006167766 SCF= 42 Eeigen=-14986.7978006076228 (Hartree) NormRD= 0.0000003006316 SCF= 43 Eeigen=-14986.7977409263112 (Hartree) NormRD= 0.0000001465281 SCF= 44 Eeigen=-14986.7976998171962 (Hartree) NormRD= 0.0000000714142 SCF= 45 Eeigen=-14986.7976716952580 (Hartree) NormRD= 0.0000000348036 SCF= 46 Eeigen=-14986.7976525954582 (Hartree) NormRD= 0.0000000169605 SCF= 47 Eeigen=-14986.7976397210641 (Hartree) NormRD= 0.0000000082647 SCF= 48 Eeigen=-14986.7976311147086 (Hartree) NormRD= 0.0000000040271 SCF= 49 Eeigen=-14986.7976254146106 (Hartree) NormRD= 0.0000000019621 SCF= 50 Eeigen=-14986.7976216794577 (Hartree) NormRD= 0.0000000009560 SCF= 51 Eeigen=-14986.7976192614842 (Hartree) NormRD= 0.0000000004657 SCF= 52 Eeigen=-14986.7976177874589 (Hartree) NormRD= 0.0000000002356 SCF= 53 Eeigen=-14986.7976173466832 (Hartree) NormRD= 0.0000000001765 SCF= 54 Eeigen=-14986.7976172611125 (Hartree) NormRD= 0.0000000001655 SCF= 55 Eeigen=-14986.7976172465296 (Hartree) NormRD= 0.0000000001636 SCF= 56 Eeigen=-14986.7976172437320 (Hartree) NormRD= 0.0000000001633 SCF= 57 Eeigen=-14986.7976172413437 (Hartree) NormRD= 0.0000000001630 SCF= 58 Eeigen=-14986.7976172385734 (Hartree) NormRD= 0.0000000001627 SCF= 59 Eeigen=-14986.7976172361705 (Hartree) NormRD= 0.0000000001623 SCF= 60 Eeigen=-14986.7976172333856 (Hartree) NormRD= 0.0000000001620 SCF= 61 Eeigen=-14986.7976172308427 (Hartree) NormRD= 0.0000000001617 SCF= 62 Eeigen=-14986.7976172279905 (Hartree) NormRD= 0.0000000001613 SCF= 63 Eeigen=-14986.7976172258986 (Hartree) NormRD= 0.0000000001610 SCF= 64 Eeigen=-14986.7976172233612 (Hartree) NormRD= 0.0000000001607 SCF= 65 Eeigen=-14986.7976172206963 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3633.1858283631173 n= 2 l= 0 -666.6551926784068 n= 2 l= 1 -575.8191833930634 n= 3 l= 0 -164.5968753254990 n= 3 l= 1 -138.5160954419881 n= 3 l= 2 -110.3249448099081 n= 4 l= 0 -39.6965825280832 n= 4 l= 1 -30.9855769726919 n= 4 l= 2 -20.4446035096871 n= 4 l= 3 -8.9464934037951 n= 5 l= 0 -7.9252230856386 n= 5 l= 1 -5.2924129189176 n= 5 l= 2 -2.1281934109320 n= 6 l= 0 -1.0067090990307 n= 6 l= 1 -0.4479984115420 n= 7 l= 0 -0.0688672735250 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14986.7976172206963 Ekin = 27177.0371681863217 EHart = 9190.0421045191524 Exc = -415.3842705542760 Eec = -59992.3298810003034 Etot = Ekin + EHart + Exc + Eec Etot = -24040.6348788491050 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.00560658906297 l mu 0 1 -0.06926003829238 l mu 0 2 0.16233491734152 l mu 0 3 0.52660095484902 l mu 0 4 1.02354733238496 l mu 1 0 -0.44656307135758 l mu 1 1 0.01551811295773 l mu 1 2 0.27283562601404 l mu 1 3 0.66840554131048 l mu 1 4 1.19004573104981 l mu 2 0 -2.12347132806784 l mu 2 1 0.00891830784507 l mu 2 2 0.18151347434163 l mu 2 3 0.49338543658332 l mu 2 4 0.93424892498504 l mu 3 0 0.14171735738516 l mu 3 1 0.29899681443247 l mu 3 2 0.52433257158692 l mu 3 3 0.89250661005555 l mu 3 4 1.38215465090740 l mu 4 0 0.26152030733594 l mu 4 1 0.57321147701795 l mu 4 2 0.97070407357043 l mu 4 3 1.46073078568211 l mu 4 4 2.05338519998983 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5