*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 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 4.30000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6254.5733062068894 (Hartree) NormRD=57077.4782749434089 SCF= 2 Eeigen=-6237.3968903064851 (Hartree) NormRD=57302.5273824273900 SCF= 3 Eeigen=-6238.1431299372152 (Hartree) NormRD=57180.9893171826989 SCF= 4 Eeigen=-6476.3188540736237 (Hartree) NormRD=19357.8657998352137 SCF= 5 Eeigen=-6462.4886945813314 (Hartree) NormRD=6318.6889629377374 SCF= 6 Eeigen=-6063.7052349243049 (Hartree) NormRD=2371.1895333899292 SCF= 7 Eeigen=-5800.5311280793039 (Hartree) NormRD=733.0376405208991 SCF= 8 Eeigen=-5782.1308112205743 (Hartree) NormRD=256.4514843197446 SCF= 9 Eeigen=-5755.1530059979050 (Hartree) NormRD= 90.3596546946563 SCF= 10 Eeigen=-5742.9699742127932 (Hartree) NormRD= 31.5595940752101 SCF= 11 Eeigen=-5734.1323998694879 (Hartree) NormRD= 11.1084203279003 SCF= 12 Eeigen=-5731.0881606444573 (Hartree) NormRD= 3.9127431876594 SCF= 13 Eeigen=-5729.2916158548724 (Hartree) NormRD= 1.3800615237790 SCF= 14 Eeigen=-5728.4522950766677 (Hartree) NormRD= 0.4872001764985 SCF= 15 Eeigen=-5728.0097496214012 (Hartree) NormRD= 0.1721240742874 SCF= 16 Eeigen=-5727.7896527318153 (Hartree) NormRD= 0.0608604105197 SCF= 17 Eeigen=-5727.6752563921027 (Hartree) NormRD= 0.0215321630963 SCF= 18 Eeigen=-5727.6171579816382 (Hartree) NormRD= 0.0076228929350 SCF= 19 Eeigen=-5727.5872316938885 (Hartree) NormRD= 0.0027002415024 SCF= 20 Eeigen=-5727.5718748243371 (Hartree) NormRD= 0.0009570043047 SCF= 21 Eeigen=-5727.5639572351301 (Hartree) NormRD= 0.0003393392137 SCF= 22 Eeigen=-5727.5598804546598 (Hartree) NormRD= 0.0001203770366 SCF= 23 Eeigen=-5727.5577833593188 (Hartree) NormRD= 0.0000427192824 SCF= 24 Eeigen=-5727.5567090748882 (Hartree) NormRD= 0.0000151654995 SCF= 25 Eeigen=-5727.5561624582269 (Hartree) NormRD= 0.0000053854844 SCF= 26 Eeigen=-5727.5558918814086 (Hartree) NormRD= 0.0000019129810 SCF= 27 Eeigen=-5727.5557530990518 (Hartree) NormRD= 0.0000006796724 SCF= 28 Eeigen=-5727.5556927189564 (Hartree) NormRD= 0.0000002415335 SCF= 29 Eeigen=-5727.5556635825797 (Hartree) NormRD= 0.0000000858477 SCF= 30 Eeigen=-5727.5556516288434 (Hartree) NormRD= 0.0000000305170 SCF= 31 Eeigen=-5727.5556482934862 (Hartree) NormRD= 0.0000000108494 SCF= 32 Eeigen=-5727.5556475071589 (Hartree) NormRD= 0.0000000038575 SCF= 33 Eeigen=-5727.5556472486678 (Hartree) NormRD= 0.0000000013716 SCF= 34 Eeigen=-5727.5556490348608 (Hartree) NormRD= 0.0000000004878 SCF= 35 Eeigen=-5727.5556516337501 (Hartree) NormRD= 0.0000000001735 SCF= 36 Eeigen=-5727.5556531608736 (Hartree) NormRD= 0.0000000001119 SCF= 37 Eeigen=-5727.5556529199648 (Hartree) NormRD= 0.0000000001044 SCF= 38 Eeigen=-5727.5556529013011 (Hartree) NormRD= 0.0000000001036 SCF= 39 Eeigen=-5727.5556528948164 (Hartree) NormRD= 0.0000000001034 SCF= 40 Eeigen=-5727.5556528884044 (Hartree) NormRD= 0.0000000001032 SCF= 41 Eeigen=-5727.5556528820671 (Hartree) NormRD= 0.0000000001029 SCF= 42 Eeigen=-5727.5556528757570 (Hartree) NormRD= 0.0000000001027 SCF= 43 Eeigen=-5727.5556528695097 (Hartree) NormRD= 0.0000000001025 SCF= 44 Eeigen=-5727.5556528632060 (Hartree) NormRD= 0.0000000001023 SCF= 45 Eeigen=-5727.5556528568695 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1529.1733404305364 -1529.1733404305364 n= 2 l= 0 -245.9677865437515 -245.9677865437515 n= 2 l= 1 -215.2587082360374 -232.9244580364041 n= 3 l= 0 -53.0095972029398 -53.0095972029398 n= 3 l= 1 -43.9671847914756 -47.4708089021234 n= 3 l= 2 -33.0564669560173 -33.8095113380052 n= 4 l= 0 -10.5049472589469 -10.5049472589469 n= 4 l= 1 -7.6685298928229 -8.4287984002261 n= 4 l= 2 -3.9966587710649 -4.1296854855697 n= 4 l= 3 -0.0276760085022 -0.0397201818172 n= 5 l= 0 -1.4276194667503 -1.4276194667503 n= 5 l= 1 -0.7654012806172 -0.8697276717058 n= 6 l= 0 -0.1327561890093 -0.1327561890093 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5727.5556528568695 Ekin = 9954.1468737506475 EHart = 3599.5251501294142 Exc = -210.7806032239121 Eec = -22601.0977778820998 Etot = Ekin + EHart + Exc + Eec Etot = -9258.2063572259503 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1641.6291744568 1641.6291744568 L=0, dif of log deris for semi local = 14751.6114822866 14751.6114822866 L=1, dif of log deris for all electrons = 1464.0108211392 27487.6684042943 L=1, dif of log deris for semi local = 308.1573802511 5037.8173909809 L=2, dif of log deris for all electrons = 10.5064113109 7452.7924852017 L=2, dif of log deris for semi local = 5.7352703001 16548.7672858633 L=3, dif of log deris for all electrons = 333.0690491261 480.2948703694 L=3, dif of log deris for semi local = 1.1008261404 2.2986341094 *********************************************************** ** Core electron densities for PCC ** ***********************************************************