*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Xe8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5042.0030548118120 (Hartree) NormRD=38886.9142795185981 SCF= 2 Eeigen=-5039.4916909797821 (Hartree) NormRD=38846.4022570797024 SCF= 3 Eeigen=-5203.6791047299166 (Hartree) NormRD=13027.9934485309495 SCF= 4 Eeigen=-5039.3142724828176 (Hartree) NormRD=4453.3296477093172 SCF= 5 Eeigen=-4630.7182446299321 (Hartree) NormRD=1374.7084524727761 SCF= 6 Eeigen=-4633.0448159563157 (Hartree) NormRD=498.8494313033465 SCF= 7 Eeigen=-4596.8517918614862 (Hartree) NormRD=174.2215423499898 SCF= 8 Eeigen=-4580.0202394244634 (Hartree) NormRD= 60.9108229632160 SCF= 9 Eeigen=-4571.7933331080976 (Hartree) NormRD= 21.3213271268746 SCF= 10 Eeigen=-4567.6160904712324 (Hartree) NormRD= 7.4723606224331 SCF= 11 Eeigen=-4565.4015831488359 (Hartree) NormRD= 2.6220263378711 SCF= 12 Eeigen=-4564.1821413144817 (Hartree) NormRD= 0.9212551915758 SCF= 13 Eeigen=-4563.4936014229843 (Hartree) NormRD= 0.3240288952059 SCF= 14 Eeigen=-4563.0981496492341 (Hartree) NormRD= 0.1140987180587 SCF= 15 Eeigen=-4562.8698505897546 (Hartree) NormRD= 0.0402208906837 SCF= 16 Eeigen=-4562.7369762428898 (Hartree) NormRD= 0.0141928850189 SCF= 17 Eeigen=-4562.6594243723330 (Hartree) NormRD= 0.0050139640926 SCF= 18 Eeigen=-4562.6135817098448 (Hartree) NormRD= 0.0017725933599 SCF= 19 Eeigen=-4562.5868180359294 (Hartree) NormRD= 0.0006271829175 SCF= 20 Eeigen=-4562.5711175752012 (Hartree) NormRD= 0.0002220796538 SCF= 21 Eeigen=-4562.5618773472497 (Hartree) NormRD= 0.0000786908381 SCF= 22 Eeigen=-4562.5564280808276 (Hartree) NormRD= 0.0000279005045 SCF= 23 Eeigen=-4562.5532095816297 (Hartree) NormRD= 0.0000098979410 SCF= 24 Eeigen=-4562.5513063722365 (Hartree) NormRD= 0.0000035131456 SCF= 25 Eeigen=-4562.5501798839232 (Hartree) NormRD= 0.0000012475009 SCF= 26 Eeigen=-4562.5495126474480 (Hartree) NormRD= 0.0000004431548 SCF= 27 Eeigen=-4562.5491172221846 (Hartree) NormRD= 0.0000001575581 SCF= 28 Eeigen=-4562.5489688291018 (Hartree) NormRD= 0.0000000560093 SCF= 29 Eeigen=-4562.5488455484765 (Hartree) NormRD= 0.0000000198914 SCF= 30 Eeigen=-4562.5486810575130 (Hartree) NormRD= 0.0000000070709 SCF= 31 Eeigen=-4562.5486180555636 (Hartree) NormRD= 0.0000000025148 SCF= 32 Eeigen=-4562.5485859534538 (Hartree) NormRD= 0.0000000008946 SCF= 33 Eeigen=-4562.5485676556200 (Hartree) NormRD= 0.0000000003183 SCF= 34 Eeigen=-4562.5485580274626 (Hartree) NormRD= 0.0000000001300 SCF= 35 Eeigen=-4562.5485560811458 (Hartree) NormRD= 0.0000000001018 SCF= 36 Eeigen=-4562.5485558575456 (Hartree) NormRD= 0.0000000000988 SCF= 37 Eeigen=-4562.5485558351265 (Hartree) NormRD= 0.0000000000985 SCF= 38 Eeigen=-4562.5485558202754 (Hartree) NormRD= 0.0000000000983 SCF= 39 Eeigen=-4562.5485558054224 (Hartree) NormRD= 0.0000000000981 SCF= 40 Eeigen=-4562.5485557905859 (Hartree) NormRD= 0.0000000000979 SCF= 41 Eeigen=-4562.5485557757829 (Hartree) NormRD= 0.0000000000977 SCF= 42 Eeigen=-4562.5485557609936 (Hartree) NormRD= 0.0000000000975 SCF= 43 Eeigen=-4562.5485557462116 (Hartree) NormRD= 0.0000000000973 SCF= 44 Eeigen=-4562.5485557314178 (Hartree) NormRD= 0.0000000000971 SCF= 45 Eeigen=-4562.5485557166958 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1259.4015223346191 n= 2 l= 0 -196.1490172437312 n= 2 l= 1 -176.3507278819154 n= 3 l= 0 -40.0919395997121 n= 3 l= 1 -33.7304342854070 n= 3 l= 2 -23.9976350485806 n= 4 l= 0 -7.2151313439612 n= 4 l= 1 -5.1983607443216 n= 4 l= 2 -2.1870542847747 n= 5 l= 0 -0.7282670614561 n= 5 l= 1 -0.3087949577199 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4562.5485557166958 Ekin = 7834.8620744304962 EHart = 2938.2507621446071 Exc = -180.9853143812263 Eec = -18033.8480217130382 Etot = Ekin + EHart + Exc + Eec Etot = -7441.7204995191614 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.72727404924511 l mu 0 1 0.03388625710231 l mu 0 2 0.43684406039519 l mu 0 3 1.05931815762517 l mu 0 4 1.86909211698368 l mu 1 0 -0.30731179202415 l mu 1 1 0.13774117431157 l mu 1 2 0.58306221176288 l mu 1 3 1.23974267928374 l mu 1 4 2.08128986065585 l mu 2 0 -2.17973464956561 l mu 2 1 0.09931923712086 l mu 2 2 0.38620131892339 l mu 2 3 0.89115708663531 l mu 2 4 1.59857374267794 l mu 3 0 0.28353312179894 l mu 3 1 0.55926748232674 l mu 3 2 0.89396272529322 l mu 3 3 1.44659004652685 l mu 3 4 2.20405053208368 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5