*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.40000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3972.2537562598286 (Hartree) NormRD=17921.0050746918569 SCF= 2 Eeigen=-3318.1126843968655 (Hartree) NormRD=16974.9163510351427 SCF= 3 Eeigen=-3232.7286529701519 (Hartree) NormRD=17032.7927806599364 SCF= 4 Eeigen=-3228.5660900288799 (Hartree) NormRD=16683.4463640091963 SCF= 5 Eeigen=-3257.9949963527015 (Hartree) NormRD=5573.8883987126983 SCF= 6 Eeigen=-2966.5520317326809 (Hartree) NormRD=1684.0253073001702 SCF= 7 Eeigen=-2879.4817806053043 (Hartree) NormRD=566.9304997009392 SCF= 8 Eeigen=-2851.3566977826686 (Hartree) NormRD=191.2381276194508 SCF= 9 Eeigen=-2842.2962132313601 (Hartree) NormRD= 64.8153235422541 SCF= 10 Eeigen=-2837.8625233439484 (Hartree) NormRD= 22.1158831198829 SCF= 11 Eeigen=-2835.1217219366677 (Hartree) NormRD= 7.5921339781746 SCF= 12 Eeigen=-2833.3904036695562 (Hartree) NormRD= 2.6191032700610 SCF= 13 Eeigen=-2832.3142164478290 (Hartree) NormRD= 0.9070856058035 SCF= 14 Eeigen=-2831.6548588320588 (Hartree) NormRD= 0.3151250844870 SCF= 15 Eeigen=-2831.2557463419234 (Hartree) NormRD= 0.1097613550745 SCF= 16 Eeigen=-2831.0161200426110 (Hartree) NormRD= 0.0383150538420 SCF= 17 Eeigen=-2830.8729991244281 (Hartree) NormRD= 0.0134088984873 SCF= 18 Eeigen=-2830.7878488452111 (Hartree) NormRD= 0.0046967821205 SCF= 19 Eeigen=-2830.7372891119976 (Hartree) NormRD= 0.0016473332840 SCF= 20 Eeigen=-2830.7073293133126 (Hartree) NormRD= 0.0005784246461 SCF= 21 Eeigen=-2830.6897385325083 (Hartree) NormRD= 0.0002032924890 SCF= 22 Eeigen=-2830.6792589042407 (Hartree) NormRD= 0.0000715049162 SCF= 23 Eeigen=-2830.6730641162585 (Hartree) NormRD= 0.0000251672115 SCF= 24 Eeigen=-2830.6694055404246 (Hartree) NormRD= 0.0000088627888 SCF= 25 Eeigen=-2830.6672457097256 (Hartree) NormRD= 0.0000031224831 SCF= 26 Eeigen=-2830.6659711454981 (Hartree) NormRD= 0.0000011004962 SCF= 27 Eeigen=-2830.6652192389524 (Hartree) NormRD= 0.0000003879766 SCF= 28 Eeigen=-2830.6647758515292 (Hartree) NormRD= 0.0000001368164 SCF= 29 Eeigen=-2830.6645132823878 (Hartree) NormRD= 0.0000000482521 SCF= 30 Eeigen=-2830.6643602336512 (Hartree) NormRD= 0.0000000170210 SCF= 31 Eeigen=-2830.6642696876611 (Hartree) NormRD= 0.0000000060048 SCF= 32 Eeigen=-2830.6642163363881 (Hartree) NormRD= 0.0000000021186 SCF= 33 Eeigen=-2830.6641849747007 (Hartree) NormRD= 0.0000000007475 SCF= 34 Eeigen=-2830.6641665514776 (Hartree) NormRD= 0.0000000002638 SCF= 35 Eeigen=-2830.6641584414883 (Hartree) NormRD= 0.0000000001280 SCF= 36 Eeigen=-2830.6641569694143 (Hartree) NormRD= 0.0000000001083 SCF= 37 Eeigen=-2830.6641567884858 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-2830.6641567673746 (Hartree) NormRD= 0.0000000001059 SCF= 39 Eeigen=-2830.6641567467964 (Hartree) NormRD= 0.0000000001056 SCF= 40 Eeigen=-2830.6641567253419 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-2830.6641567024440 (Hartree) NormRD= 0.0000000001052 SCF= 42 Eeigen=-2830.6641566790149 (Hartree) NormRD= 0.0000000001050 SCF= 43 Eeigen=-2830.6641566601893 (Hartree) NormRD= 0.0000000001048 SCF= 44 Eeigen=-2830.6641566404405 (Hartree) NormRD= 0.0000000001046 SCF= 45 Eeigen=-2830.6641566191088 (Hartree) NormRD= 0.0000000001044 SCF= 46 Eeigen=-2830.6641565907707 (Hartree) NormRD= 0.0000000001041 SCF= 47 Eeigen=-2830.6641565822265 (Hartree) NormRD= 0.0000000001039 SCF= 48 Eeigen=-2830.6641565724594 (Hartree) NormRD= 0.0000000001037 SCF= 49 Eeigen=-2830.6641565661830 (Hartree) NormRD= 0.0000000001035 SCF= 50 Eeigen=-2830.6641565497271 (Hartree) NormRD= 0.0000000001033 SCF= 51 Eeigen=-2830.6641565272266 (Hartree) NormRD= 0.0000000001031 SCF= 52 Eeigen=-2830.6641565118339 (Hartree) NormRD= 0.0000000001029 SCF= 53 Eeigen=-2830.6641565011068 (Hartree) NormRD= 0.0000000001027 SCF= 54 Eeigen=-2830.6641564906204 (Hartree) NormRD= 0.0000000001025 SCF= 55 Eeigen=-2830.6641564754891 (Hartree) NormRD= 0.0000000001023 SCF= 56 Eeigen=-2830.6641564604447 (Hartree) NormRD= 0.0000000001021 SCF= 57 Eeigen=-2830.6641564496713 (Hartree) NormRD= 0.0000000001018 SCF= 58 Eeigen=-2830.6641564320685 (Hartree) NormRD= 0.0000000001016 SCF= 59 Eeigen=-2830.6641564123443 (Hartree) NormRD= 0.0000000001014 SCF= 60 Eeigen=-2830.6641563989888 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -828.0630079173598 n= 2 l= 0 -120.5795640630621 n= 2 l= 1 -107.9991551180725 n= 3 l= 0 -21.6269255627470 n= 3 l= 1 -17.7002101545814 n= 3 l= 2 -11.4785197428945 n= 4 l= 0 -3.1487015108016 n= 4 l= 1 -2.0207017795332 n= 4 l= 2 -0.4017862197886 n= 4 l= 3 0.3216487148554 n= 5 l= 0 -0.2313037253151 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2830.6641563989888 Ekin = 4852.1472322403924 EHart = 1940.0820616131807 Exc = -104.5891772196045 Eec = -11431.7257497525698 Etot = Ekin + EHart + Exc + Eec Etot = -4744.0856331186014 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.14406163431051 l mu 0 1 -0.23284462302053 l mu 0 2 0.22863375595828 l mu 0 3 0.91602456454197 l mu 0 4 1.87574958222184 l mu 1 0 -2.01549131924889 l mu 1 1 -0.05493562991000 l mu 1 2 0.38493747288154 l mu 1 3 1.10861897174375 l mu 1 4 2.09971312327428 l mu 2 0 -0.39852419733253 l mu 2 1 0.17981173330762 l mu 2 2 0.70241590658858 l mu 2 3 1.48513381905493 l mu 2 4 2.51936995847749 l mu 3 0 0.32435108903207 l mu 3 1 0.78128505504367 l mu 3 2 1.36987978761860 l mu 3 3 2.15280718483070 l mu 3 4 3.18081708047791 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5