*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 52 max.ocupied.N 5 total.electron 52.0000 valence.electron 16.0000 <<< 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 4.00000 num.of.partition 4000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4629.6832259212133 (Hartree) NormRD=32790.7440752271359 SCF= 2 Eeigen=-4558.6898056319360 (Hartree) NormRD=33342.2318917636439 SCF= 3 Eeigen=-4559.4071010021935 (Hartree) NormRD=33271.5872505387815 SCF= 4 Eeigen=-4708.7027549571148 (Hartree) NormRD=11118.5542313528240 SCF= 5 Eeigen=-4597.2538753769186 (Hartree) NormRD=3777.9852993676063 SCF= 6 Eeigen=-4168.5453044557871 (Hartree) NormRD=1363.1665004274621 SCF= 7 Eeigen=-3749.0990223134750 (Hartree) NormRD=680.2571547447939 SCF= 8 Eeigen=-4041.3348233320257 (Hartree) NormRD=144.2806329731756 SCF= 9 Eeigen=-4082.5427537067876 (Hartree) NormRD= 45.9701206925310 SCF= 10 Eeigen=-4090.7166284794744 (Hartree) NormRD= 15.8519112506110 SCF= 11 Eeigen=-4092.4290336449067 (Hartree) NormRD= 5.5876157161859 SCF= 12 Eeigen=-4093.1731881867504 (Hartree) NormRD= 1.9845023647571 SCF= 13 Eeigen=-4093.5346633166764 (Hartree) NormRD= 0.7062590812249 SCF= 14 Eeigen=-4093.6833844888079 (Hartree) NormRD= 0.2512471709841 SCF= 15 Eeigen=-4093.7303638550052 (Hartree) NormRD= 0.0892665716031 SCF= 16 Eeigen=-4093.7364476655130 (Hartree) NormRD= 0.0316771863915 SCF= 17 Eeigen=-4093.7292148621259 (Hartree) NormRD= 0.0112298306878 SCF= 18 Eeigen=-4093.7192395871316 (Hartree) NormRD= 0.0039857383797 SCF= 19 Eeigen=-4093.7108740933745 (Hartree) NormRD= 0.0014109522095 SCF= 20 Eeigen=-4093.7046194819059 (Hartree) NormRD= 0.0004992562319 SCF= 21 Eeigen=-4093.7002496548721 (Hartree) NormRD= 0.0001765998593 SCF= 22 Eeigen=-4093.6973204403644 (Hartree) NormRD= 0.0000624524532 SCF= 23 Eeigen=-4093.6954094380576 (Hartree) NormRD= 0.0000220814795 SCF= 24 Eeigen=-4093.6941859436251 (Hartree) NormRD= 0.0000078063224 SCF= 25 Eeigen=-4093.6934132064180 (Hartree) NormRD= 0.0000027594281 SCF= 26 Eeigen=-4093.6929301662044 (Hartree) NormRD= 0.0000009753427 SCF= 27 Eeigen=-4093.6926306070523 (Hartree) NormRD= 0.0000003446946 SCF= 28 Eeigen=-4093.6925142740488 (Hartree) NormRD= 0.0000001219014 SCF= 29 Eeigen=-4093.6923789508223 (Hartree) NormRD= 0.0000000430648 SCF= 30 Eeigen=-4093.6922718531482 (Hartree) NormRD= 0.0000000152038 SCF= 31 Eeigen=-4093.6922237608010 (Hartree) NormRD= 0.0000000053737 SCF= 32 Eeigen=-4093.6921969060313 (Hartree) NormRD= 0.0000000018994 SCF= 33 Eeigen=-4093.6921810199024 (Hartree) NormRD= 0.0000000006713 SCF= 34 Eeigen=-4093.6921715101598 (Hartree) NormRD= 0.0000000002372 SCF= 35 Eeigen=-4093.6921677038908 (Hartree) NormRD= 0.0000000001257 SCF= 36 Eeigen=-4093.6921670382271 (Hartree) NormRD= 0.0000000001100 SCF= 37 Eeigen=-4093.6921669598314 (Hartree) NormRD= 0.0000000001082 SCF= 38 Eeigen=-4093.6921669525000 (Hartree) NormRD= 0.0000000001080 SCF= 39 Eeigen=-4093.6921669456901 (Hartree) NormRD= 0.0000000001077 SCF= 40 Eeigen=-4093.6921669331114 (Hartree) NormRD= 0.0000000001075 SCF= 41 Eeigen=-4093.6921669201697 (Hartree) NormRD= 0.0000000001073 SCF= 42 Eeigen=-4093.6921669158637 (Hartree) NormRD= 0.0000000001071 SCF= 43 Eeigen=-4093.6921669020812 (Hartree) NormRD= 0.0000000001069 SCF= 44 Eeigen=-4093.6921668896280 (Hartree) NormRD= 0.0000000001066 SCF= 45 Eeigen=-4093.6921668845707 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1142.1153484317201 -1142.1153484317201 n= 2 l= 0 -174.6737458485169 -174.6737458485169 n= 2 l= 1 -153.3011437343254 -162.9361683837411 n= 3 l= 0 -34.9804316258811 -34.9804316258811 n= 3 l= 1 -28.7227526617515 -30.6217794031772 n= 3 l= 2 -20.6606404513815 -21.0474733784026 n= 4 l= 0 -5.9394711923379 -5.9394711923379 n= 4 l= 1 -4.0554613663833 -4.4192764655017 n= 4 l= 2 -1.5264385301327 -1.5788584660891 n= 5 l= 0 -0.5549541242481 -0.5549541242481 n= 5 l= 1 -0.2168576126685 -0.2468745195779 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4093.6921668845707 Ekin = 7119.2627712925614 EHart = 2710.0123808741992 Exc = -132.9500827787558 Eec = -16463.9524687432786 Etot = Ekin + EHart + Exc + Eec Etot = -6767.6273993552741 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 98912.3824896427 98912.3824896427 L=0, dif of log deris for semi local = 1684.3937008876 1684.3937008876 L=1, dif of log deris for all electrons = 3519051.8188882368 4820.6311677353 L=1, dif of log deris for semi local = 69447.0549735334 930.7629027217 L=2, dif of log deris for all electrons = 53.2266095686 60853.2143893017 L=2, dif of log deris for semi local = 220.5176221131 26568.8797279761 L=3, dif of log deris for all electrons = 12.3616075492 7.9491292061 L=3, dif of log deris for semi local = 4.8506951003 2.2794666737 *********************************************************** ** Core electron densities for PCC ** ***********************************************************