*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5957.5913496950507 (Hartree) NormRD=52725.1920144393225 SCF= 2 Eeigen=-5941.5565265206151 (Hartree) NormRD=52905.2703932133591 SCF= 3 Eeigen=-5942.3042340479096 (Hartree) NormRD=52792.7473999959257 SCF= 4 Eeigen=-6176.0517257602996 (Hartree) NormRD=13611.3680145251310 SCF= 5 Eeigen=-6182.4173457658999 (Hartree) NormRD=2892.0312163725030 SCF= 6 Eeigen=-5716.3480288658229 (Hartree) NormRD=1102.3129082613673 SCF= 7 Eeigen=-5474.7702956223648 (Hartree) NormRD=238.9796960785318 SCF= 8 Eeigen=-5516.4932386987639 (Hartree) NormRD= 55.7578614595764 SCF= 9 Eeigen=-5490.1200320148491 (Hartree) NormRD= 12.5693641452579 SCF= 10 Eeigen=-5483.5203240529481 (Hartree) NormRD= 2.9245499493095 SCF= 11 Eeigen=-5480.8970494209980 (Hartree) NormRD= 0.6895788044870 SCF= 12 Eeigen=-5479.8544110560233 (Hartree) NormRD= 0.1641709242428 SCF= 13 Eeigen=-5479.4295273625312 (Hartree) NormRD= 0.0393634554942 SCF= 14 Eeigen=-5479.2527441300463 (Hartree) NormRD= 0.0094848106508 SCF= 15 Eeigen=-5479.1784727042887 (Hartree) NormRD= 0.0022940230977 SCF= 16 Eeigen=-5479.1465742216560 (Hartree) NormRD= 0.0005564313008 SCF= 17 Eeigen=-5479.1325123114848 (Hartree) NormRD= 0.0001352756175 SCF= 18 Eeigen=-5479.1262999522469 (Hartree) NormRD= 0.0000329499383 SCF= 19 Eeigen=-5479.1234806685470 (Hartree) NormRD= 0.0000080386372 SCF= 20 Eeigen=-5479.1221860327787 (Hartree) NormRD= 0.0000019638134 SCF= 21 Eeigen=-5479.1215897491238 (Hartree) NormRD= 0.0000004803290 SCF= 22 Eeigen=-5479.1213092957432 (Hartree) NormRD= 0.0000001176313 SCF= 23 Eeigen=-5479.1212783727824 (Hartree) NormRD= 0.0000000288477 SCF= 24 Eeigen=-5479.1210992322312 (Hartree) NormRD= 0.0000000070589 SCF= 25 Eeigen=-5479.1210789145680 (Hartree) NormRD= 0.0000000017325 SCF= 26 Eeigen=-5479.1210702090457 (Hartree) NormRD= 0.0000000004255 SCF= 27 Eeigen=-5479.1210648504557 (Hartree) NormRD= 0.0000000001045 SCF= 28 Eeigen=-5479.1210638394568 (Hartree) NormRD= 0.0000000000645 SCF= 29 Eeigen=-5479.1210637584318 (Hartree) NormRD= 0.0000000000616 SCF= 30 Eeigen=-5479.1210637533131 (Hartree) NormRD= 0.0000000000614 SCF= 31 Eeigen=-5479.1210637497379 (Hartree) NormRD= 0.0000000000613 SCF= 32 Eeigen=-5479.1210637461909 (Hartree) NormRD= 0.0000000000612 SCF= 33 Eeigen=-5479.1210637427084 (Hartree) NormRD= 0.0000000000611 SCF= 34 Eeigen=-5479.1210637391214 (Hartree) NormRD= 0.0000000000609 SCF= 35 Eeigen=-5479.1210637355816 (Hartree) NormRD= 0.0000000000608 SCF= 36 Eeigen=-5479.1210637320728 (Hartree) NormRD= 0.0000000000607 SCF= 37 Eeigen=-5479.1210637285594 (Hartree) NormRD= 0.0000000000606 SCF= 38 Eeigen=-5479.1210637250279 (Hartree) NormRD= 0.0000000000604 SCF= 39 Eeigen=-5479.1210637215345 (Hartree) NormRD= 0.0000000000603 SCF= 40 Eeigen=-5479.1210637179702 (Hartree) NormRD= 0.0000000000602 SCF= 41 Eeigen=-5479.1210637144895 (Hartree) NormRD= 0.0000000000601 SCF= 42 Eeigen=-5479.1210637110235 (Hartree) NormRD= 0.0000000000600 SCF= 43 Eeigen=-5479.1210637074828 (Hartree) NormRD= 0.0000000000598 SCF= 44 Eeigen=-5479.1210637039803 (Hartree) NormRD= 0.0000000000597 SCF= 45 Eeigen=-5479.1210637004842 (Hartree) NormRD= 0.0000000000596 SCF= 46 Eeigen=-5479.1210636970336 (Hartree) NormRD= 0.0000000000595 SCF= 47 Eeigen=-5479.1210636935039 (Hartree) NormRD= 0.0000000000594 SCF= 48 Eeigen=-5479.1210636900596 (Hartree) NormRD= 0.0000000000592 SCF= 49 Eeigen=-5479.1210636865535 (Hartree) NormRD= 0.0000000000591 SCF= 50 Eeigen=-5479.1210636830674 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1469.7901846688824 n= 2 l= 0 -235.6762899851143 n= 2 l= 1 -212.1320454015886 n= 3 l= 0 -50.7113918037180 n= 3 l= 1 -43.1759556971474 n= 3 l= 2 -31.9335493943559 n= 4 l= 0 -10.2094289593188 n= 4 l= 1 -7.7345010904147 n= 4 l= 2 -4.0381377490760 n= 4 l= 3 -0.1636813023471 n= 5 l= 0 -1.4542468845702 n= 5 l= 1 -0.8310681859182 n= 5 l= 2 -0.0913552116593 n= 6 l= 0 -0.1123244405608 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5479.1210636830674 Ekin = 9347.9177770452116 EHart = 3427.2327144909955 Exc = -202.9233167383454 Eec = -21412.2914930029983 Etot = Ekin + EHart + Exc + Eec Etot = -8840.0643182051372 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.45231420210584 l mu 0 1 -0.11321471237001 l mu 0 2 0.26377600722990 l mu 0 3 0.84671963939523 l mu 0 4 1.63557338072123 l mu 1 0 -0.82825385078225 l mu 1 1 0.00261276854235 l mu 1 2 0.39995341705788 l mu 1 3 1.01581701894165 l mu 1 4 1.82742858229484 l mu 2 0 -0.09012112551097 l mu 2 1 0.20821239963124 l mu 2 2 0.67818720137650 l mu 2 3 1.34123474874004 l mu 2 4 2.17741345741854 l mu 3 0 -0.15529371096927 l mu 3 1 0.23455289886892 l mu 3 2 0.62306695208268 l mu 3 3 1.19129927029503 l mu 3 4 1.95512524460619 l mu 4 0 0.40522995152845 l mu 4 1 0.88041148518597 l mu 4 2 1.49595160854700 l mu 4 3 2.27067585488999 l mu 4 4 3.22336839019713 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5