*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 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 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4840.0326686708931 (Hartree) NormRD=35614.0725159846843 SCF= 2 Eeigen=-4766.0968328848285 (Hartree) NormRD=36194.3754666411623 SCF= 3 Eeigen=-4766.8569505967243 (Hartree) NormRD=36117.6077878791839 SCF= 4 Eeigen=-4930.5495338765795 (Hartree) NormRD=12048.3330636377286 SCF= 5 Eeigen=-4806.6413304669431 (Hartree) NormRD=4028.9951738020768 SCF= 6 Eeigen=-4389.4339160464015 (Hartree) NormRD=1433.8675972064771 SCF= 7 Eeigen=-4041.1350942896788 (Hartree) NormRD=579.7096216924955 SCF= 8 Eeigen=-4261.4563924416143 (Hartree) NormRD=146.1431466363420 SCF= 9 Eeigen=-4293.3661797335044 (Hartree) NormRD= 48.0065723389704 SCF= 10 Eeigen=-4299.0317403738600 (Hartree) NormRD= 16.6162684110148 SCF= 11 Eeigen=-4300.1135926549332 (Hartree) NormRD= 5.8467826280132 SCF= 12 Eeigen=-4300.3914763086841 (Hartree) NormRD= 2.0697062588582 SCF= 13 Eeigen=-4300.4349071517581 (Hartree) NormRD= 0.7340681355383 SCF= 14 Eeigen=-4300.3885241280541 (Hartree) NormRD= 0.2604305384461 SCF= 15 Eeigen=-4300.3224269985576 (Hartree) NormRD= 0.0923677388537 SCF= 16 Eeigen=-4300.2635647190518 (Hartree) NormRD= 0.0327454610627 SCF= 17 Eeigen=-4300.2194379487382 (Hartree) NormRD= 0.0116039156850 SCF= 18 Eeigen=-4300.1888076916284 (Hartree) NormRD= 0.0041107546691 SCF= 19 Eeigen=-4300.1682539979820 (Hartree) NormRD= 0.0014558042139 SCF= 20 Eeigen=-4300.1550872866301 (Hartree) NormRD= 0.0005154704172 SCF= 21 Eeigen=-4300.1467469918571 (Hartree) NormRD= 0.0001824883158 SCF= 22 Eeigen=-4300.1415222890028 (Hartree) NormRD= 0.0000645963643 SCF= 23 Eeigen=-4300.1382780923532 (Hartree) NormRD= 0.0000228628991 SCF= 24 Eeigen=-4300.1362773919336 (Hartree) NormRD= 0.0000080911635 SCF= 25 Eeigen=-4300.1350501974212 (Hartree) NormRD= 0.0000028632251 SCF= 26 Eeigen=-4300.1343467800880 (Hartree) NormRD= 0.0000010132333 SCF= 27 Eeigen=-4300.1338976078187 (Hartree) NormRD= 0.0000003584881 SCF= 28 Eeigen=-4300.1336220734502 (Hartree) NormRD= 0.0000001268129 SCF= 29 Eeigen=-4300.1335029041484 (Hartree) NormRD= 0.0000000448883 SCF= 30 Eeigen=-4300.1334088704889 (Hartree) NormRD= 0.0000000158776 SCF= 31 Eeigen=-4300.1333490781881 (Hartree) NormRD= 0.0000000056154 SCF= 32 Eeigen=-4300.1333126499567 (Hartree) NormRD= 0.0000000019860 SCF= 33 Eeigen=-4300.1332906986781 (Hartree) NormRD= 0.0000000007046 SCF= 34 Eeigen=-4300.1332293771366 (Hartree) NormRD= 0.0000000002469 SCF= 35 Eeigen=-4300.1332187848648 (Hartree) NormRD= 0.0000000001260 SCF= 36 Eeigen=-4300.1332172599941 (Hartree) NormRD= 0.0000000001089 SCF= 37 Eeigen=-4300.1332170797814 (Hartree) NormRD= 0.0000000001070 SCF= 38 Eeigen=-4300.1332170666874 (Hartree) NormRD= 0.0000000001068 SCF= 39 Eeigen=-4300.1332170308260 (Hartree) NormRD= 0.0000000001065 SCF= 40 Eeigen=-4300.1332170296182 (Hartree) NormRD= 0.0000000001063 SCF= 41 Eeigen=-4300.1332170040359 (Hartree) NormRD= 0.0000000001061 SCF= 42 Eeigen=-4300.1332169659836 (Hartree) NormRD= 0.0000000001059 SCF= 43 Eeigen=-4300.1332169542675 (Hartree) NormRD= 0.0000000001057 SCF= 44 Eeigen=-4300.1332169407633 (Hartree) NormRD= 0.0000000001055 SCF= 45 Eeigen=-4300.1332169208381 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1191.1900695387453 -1191.1900695387453 n= 2 l= 0 -183.4887892866126 -183.4887892866126 n= 2 l= 1 -160.9485064918219 -171.4465687882408 n= 3 l= 0 -37.3244713618603 -37.3244713618603 n= 3 l= 1 -30.7303520954698 -32.8154472866637 n= 3 l= 2 -22.3404623626040 -22.7665032005493 n= 4 l= 0 -6.5317366435697 -6.5317366435697 n= 4 l= 1 -4.5253298052977 -4.9342483562650 n= 4 l= 2 -1.8376342000041 -1.8986427574322 n= 5 l= 0 -0.6374404908291 -0.6374404908291 n= 5 l= 1 -0.2552543161150 -0.2929981652368 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4300.1332169208381 Ekin = 7474.7975054510161 EHart = 2826.3082474752441 Exc = -137.0110991184267 Eec = -17253.4511668956402 Etot = Ekin + EHart + Exc + Eec Etot = -7089.3565130878069 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 834958.7145571411 834958.7145571411 L=0, dif of log deris for semi local = 788982.1601927700 788982.1601927700 L=1, dif of log deris for all electrons = 7829.4362092303 417215.6133520426 L=1, dif of log deris for semi local = 730.4471435082 5772.1450039001 L=2, dif of log deris for all electrons = 15993.5610696636 974904.5722812042 L=2, dif of log deris for semi local = 52434.2583993648 963639.0511299360 L=3, dif of log deris for all electrons = 1.7431324804 1.2948987747 L=3, dif of log deris for semi local = 0.9738031903 0.5102169068 *********************************************************** ** Core electron densities for PCC ** ***********************************************************