*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.90000 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 7.00000 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=-5710.4436202432416 (Hartree) NormRD=49440.1932251267863 SCF= 2 Eeigen=-5707.6907214881276 (Hartree) NormRD=49385.8969441408408 SCF= 3 Eeigen=-5901.1094242896315 (Hartree) NormRD=16512.6335613693518 SCF= 4 Eeigen=-5723.2817801554038 (Hartree) NormRD=5637.0205947225668 SCF= 5 Eeigen=-5326.6848968851264 (Hartree) NormRD=1749.5114720163256 SCF= 6 Eeigen=-5301.1779370156264 (Hartree) NormRD=607.0855894553671 SCF= 7 Eeigen=-5283.6423888626286 (Hartree) NormRD=211.5049310951790 SCF= 8 Eeigen=-5273.4804276718523 (Hartree) NormRD= 73.8978872179815 SCF= 9 Eeigen=-5267.8769278144182 (Hartree) NormRD= 25.8778334399617 SCF= 10 Eeigen=-5264.7642700157776 (Hartree) NormRD= 9.0798856826366 SCF= 11 Eeigen=-5262.9951646438321 (Hartree) NormRD= 3.1914431583909 SCF= 12 Eeigen=-5261.9702539336104 (Hartree) NormRD= 1.1233443002478 SCF= 13 Eeigen=-5261.3693682117600 (Hartree) NormRD= 0.3959220692195 SCF= 14 Eeigen=-5261.0154509628246 (Hartree) NormRD= 0.1397065197111 SCF= 15 Eeigen=-5260.8065060902054 (Hartree) NormRD= 0.0493515214603 SCF= 16 Eeigen=-5260.6826039918024 (Hartree) NormRD= 0.0174489170390 SCF= 17 Eeigen=-5260.6096510120524 (Hartree) NormRD= 0.0061744641022 SCF= 18 Eeigen=-5260.5669645733797 (Hartree) NormRD= 0.0021864812585 SCF= 19 Eeigen=-5260.5415976551812 (Hartree) NormRD= 0.0007747836193 SCF= 20 Eeigen=-5260.5265789381747 (Hartree) NormRD= 0.0002747066400 SCF= 21 Eeigen=-5260.5177048954993 (Hartree) NormRD= 0.0000974502982 SCF= 22 Eeigen=-5260.5124616073281 (Hartree) NormRD= 0.0000345855571 SCF= 23 Eeigen=-5260.5093648711736 (Hartree) NormRD= 0.0000122794580 SCF= 24 Eeigen=-5260.5075363630967 (Hartree) NormRD= 0.0000043612786 SCF= 25 Eeigen=-5260.5064569372444 (Hartree) NormRD= 0.0000015494518 SCF= 26 Eeigen=-5260.5058198824700 (Hartree) NormRD= 0.0000005506216 SCF= 27 Eeigen=-5260.5054440257109 (Hartree) NormRD= 0.0000001957142 SCF= 28 Eeigen=-5260.5052223601297 (Hartree) NormRD= 0.0000000695777 SCF= 29 Eeigen=-5260.5050916915361 (Hartree) NormRD= 0.0000000247390 SCF= 30 Eeigen=-5260.5050147064676 (Hartree) NormRD= 0.0000000087973 SCF= 31 Eeigen=-5260.5049693782412 (Hartree) NormRD= 0.0000000031286 SCF= 32 Eeigen=-5260.5049427082931 (Hartree) NormRD= 0.0000000011127 SCF= 33 Eeigen=-5260.5049270289310 (Hartree) NormRD= 0.0000000003958 SCF= 34 Eeigen=-5260.5049178191157 (Hartree) NormRD= 0.0000000001408 SCF= 35 Eeigen=-5260.5049156801342 (Hartree) NormRD= 0.0000000000994 SCF= 36 Eeigen=-5260.5049154283561 (Hartree) NormRD= 0.0000000000950 SCF= 37 Eeigen=-5260.5049154038752 (Hartree) NormRD= 0.0000000000945 SCF= 38 Eeigen=-5260.5049153928830 (Hartree) NormRD= 0.0000000000944 SCF= 39 Eeigen=-5260.5049153819100 (Hartree) NormRD= 0.0000000000942 SCF= 40 Eeigen=-5260.5049153708851 (Hartree) NormRD= 0.0000000000940 SCF= 41 Eeigen=-5260.5049153599020 (Hartree) NormRD= 0.0000000000938 SCF= 42 Eeigen=-5260.5049153489517 (Hartree) NormRD= 0.0000000000936 SCF= 43 Eeigen=-5260.5049153380132 (Hartree) NormRD= 0.0000000000934 SCF= 44 Eeigen=-5260.5049153270602 (Hartree) NormRD= 0.0000000000932 SCF= 45 Eeigen=-5260.5049153161135 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1419.2328136595866 n= 2 l= 0 -226.0594025608100 n= 2 l= 1 -203.0573768215815 n= 3 l= 0 -48.2763599724391 n= 3 l= 1 -40.9633767573513 n= 3 l= 2 -30.0991182195988 n= 4 l= 0 -9.6729007875900 n= 4 l= 1 -7.2933883089504 n= 4 l= 2 -3.7585394209502 n= 5 l= 0 -1.3659866823012 n= 5 l= 1 -0.7697756375729 n= 5 l= 2 -0.0636534757483 n= 6 l= 0 -0.0731264783426 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5260.5049153161135 Ekin = 8988.5591590284639 EHart = 3289.8421096413140 Exc = -197.1575424120622 Eec = -20567.1946960449313 Etot = Ekin + EHart + Exc + Eec Etot = -8485.9509697872163 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.36369607399193 l mu 0 1 -0.07405691394868 l mu 0 2 0.44762971915396 l mu 0 3 1.25742719424684 l mu 0 4 2.32437043178127 l mu 1 0 -0.76744968283305 l mu 1 1 0.06043839750420 l mu 1 2 0.62488619270979 l mu 1 3 1.47504864783842 l mu 1 4 2.57363349379676 l mu 2 0 -0.06234674809883 l mu 2 1 0.32549964001284 l mu 2 2 0.97404741593568 l mu 2 3 1.87194279318715 l mu 2 4 2.99552833391660 l mu 3 0 -0.08011708679250 l mu 3 1 0.32045027431996 l mu 3 2 0.84643426721634 l mu 3 3 1.62513517169446 l mu 3 4 2.67643066170129 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5