*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 47 max.ocupied.N 5 total.electron 47.0000 valence.electron 17.0000 <<< 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 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 5.00000 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=-4462.4496435933361 (Hartree) NormRD=21702.4332453863353 SCF= 2 Eeigen=-3732.4193898590497 (Hartree) NormRD=20315.7255118555877 SCF= 3 Eeigen=-3658.2039892645835 (Hartree) NormRD=20474.6865214126810 SCF= 4 Eeigen=-3654.3194295391049 (Hartree) NormRD=20122.1814753972794 SCF= 5 Eeigen=-3697.8730237849927 (Hartree) NormRD=6883.4933863027682 SCF= 6 Eeigen=-3364.9504807817484 (Hartree) NormRD=2102.1620726954015 SCF= 7 Eeigen=-3261.7504023566507 (Hartree) NormRD=720.9787598940857 SCF= 8 Eeigen=-3226.7245823466801 (Hartree) NormRD=247.4481455044195 SCF= 9 Eeigen=-3215.1345610327239 (Hartree) NormRD= 85.1735311086034 SCF= 10 Eeigen=-3209.6173190538293 (Hartree) NormRD= 29.4872071505047 SCF= 11 Eeigen=-3206.1645053304883 (Hartree) NormRD= 10.2667972852748 SCF= 12 Eeigen=-3204.0014521051453 (Hartree) NormRD= 3.5902123408409 SCF= 13 Eeigen=-3202.6747067200454 (Hartree) NormRD= 1.2595380058919 SCF= 14 Eeigen=-3201.8758828602054 (Hartree) NormRD= 0.4429574581731 SCF= 15 Eeigen=-3201.4027581563564 (Hartree) NormRD= 0.1560836899189 SCF= 16 Eeigen=-3201.1256133030856 (Hartree) NormRD= 0.0550959352277 SCF= 17 Eeigen=-3200.9651943688336 (Hartree) NormRD= 0.0194688313908 SCF= 18 Eeigen=-3200.8726535047253 (Hartree) NormRD= 0.0068871754807 SCF= 19 Eeigen=-3200.8193315648914 (Hartree) NormRD= 0.0024384394802 SCF= 20 Eeigen=-3200.7890191374690 (Hartree) NormRD= 0.0008639916608 SCF= 21 Eeigen=-3200.7716277792206 (Hartree) NormRD= 0.0003063250107 SCF= 22 Eeigen=-3200.7617438188740 (Hartree) NormRD= 0.0001086643492 SCF= 23 Eeigen=-3200.7561191181221 (Hartree) NormRD= 0.0000385642277 SCF= 24 Eeigen=-3200.7529270154946 (Hartree) NormRD= 0.0000136912108 SCF= 25 Eeigen=-3200.7511178887944 (Hartree) NormRD= 0.0000048621619 SCF= 26 Eeigen=-3200.7500948093316 (Hartree) NormRD= 0.0000017271176 SCF= 27 Eeigen=-3200.7495175852014 (Hartree) NormRD= 0.0000006136168 SCF= 28 Eeigen=-3200.7491928377226 (Hartree) NormRD= 0.0000002180511 SCF= 29 Eeigen=-3200.7491077984464 (Hartree) NormRD= 0.0000000775161 SCF= 30 Eeigen=-3200.7489865899120 (Hartree) NormRD= 0.0000000275422 SCF= 31 Eeigen=-3200.7489360498880 (Hartree) NormRD= 0.0000000097930 SCF= 32 Eeigen=-3200.7488077506996 (Hartree) NormRD= 0.0000000034741 SCF= 33 Eeigen=-3200.7488109462320 (Hartree) NormRD= 0.0000000012360 SCF= 34 Eeigen=-3200.7487959443665 (Hartree) NormRD= 0.0000000004392 SCF= 35 Eeigen=-3200.7487911421781 (Hartree) NormRD= 0.0000000001562 SCF= 36 Eeigen=-3200.7487896564194 (Hartree) NormRD= 0.0000000001057 SCF= 37 Eeigen=-3200.7487894769483 (Hartree) NormRD= 0.0000000000999 SCF= 38 Eeigen=-3200.7487894586293 (Hartree) NormRD= 0.0000000000993 SCF= 39 Eeigen=-3200.7487894523365 (Hartree) NormRD= 0.0000000000991 SCF= 40 Eeigen=-3200.7487894460605 (Hartree) NormRD= 0.0000000000989 SCF= 41 Eeigen=-3200.7487894397773 (Hartree) NormRD= 0.0000000000987 SCF= 42 Eeigen=-3200.7487894334981 (Hartree) NormRD= 0.0000000000985 SCF= 43 Eeigen=-3200.7487894272354 (Hartree) NormRD= 0.0000000000983 SCF= 44 Eeigen=-3200.7487894209844 (Hartree) NormRD= 0.0000000000981 SCF= 45 Eeigen=-3200.7487894147384 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -927.9058976826680 -927.9058976826680 n= 2 l= 0 -136.6041352841979 -136.6041352841979 n= 2 l= 1 -120.6633968588943 -127.0900580159092 n= 3 l= 0 -24.9976293109759 -24.9976293109759 n= 3 l= 1 -20.1100306048153 -21.2462426571890 n= 3 l= 2 -13.0196550114760 -13.2476811319308 n= 4 l= 0 -3.4709810007364 -3.4709810007364 n= 4 l= 1 -2.0978792360468 -2.2877001179212 n= 4 l= 2 -0.2693374722514 -0.2898430134139 n= 5 l= 0 -0.1729972398936 -0.1729972398936 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3200.7487894147384 Ekin = 5567.9906939611456 EHart = 2169.0878873781253 Exc = -144.9324829662970 Eec = -12914.7380325156701 Etot = Ekin + EHart + Exc + Eec Etot = -5322.5919341426961 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 465.5167290510 465.5167290510 L=0, dif of log deris for semi local = 32429.9745729218 32429.9745729218 L=1, dif of log deris for all electrons = 28634.4056590709 41758.0601577642 L=1, dif of log deris for semi local = 8810.8568980876 70570.8850604796 L=2, dif of log deris for all electrons = 1.9039088772 0.0702535405 L=2, dif of log deris for semi local = 0.0159718860 0.0182232313 L=3, dif of log deris for all electrons = 2.9727246721 3.6685361608 L=3, dif of log deris for semi local = 0.3739478684 0.4477343674 *********************************************************** ** Core electron densities for PCC ** ***********************************************************