*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 66 max.ocupied.N 6 total.electron 66.0000 valence.electron 20.0000 <<< 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 3.80000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8483.6287477580154 (Hartree) NormRD=98056.2325583334896 SCF= 2 Eeigen=-8220.4915168049447 (Hartree) NormRD=95271.9430593184225 SCF= 3 Eeigen=-8207.5168559328358 (Hartree) NormRD=88287.9606570104370 SCF= 4 Eeigen=-8114.8832872681051 (Hartree) NormRD=30032.9730417295323 SCF= 5 Eeigen=-7947.9038838741280 (Hartree) NormRD=9345.9870903563624 SCF= 6 Eeigen=-7611.8239220160067 (Hartree) NormRD=3252.5897068920026 SCF= 7 Eeigen=-7512.5380508000126 (Hartree) NormRD=1085.3096881667816 SCF= 8 Eeigen=-7507.0871784058090 (Hartree) NormRD=374.8068068306868 SCF= 9 Eeigen=-7507.2867518590328 (Hartree) NormRD=130.5679079507696 SCF= 10 Eeigen=-7505.5670619445982 (Hartree) NormRD= 45.8039517489266 SCF= 11 Eeigen=-7505.0434099955964 (Hartree) NormRD= 16.1422228356769 SCF= 12 Eeigen=-7504.2183312700017 (Hartree) NormRD= 5.7068315892265 SCF= 13 Eeigen=-7504.0260228752913 (Hartree) NormRD= 2.0223929370827 SCF= 14 Eeigen=-7503.7089923159729 (Hartree) NormRD= 0.7178003544938 SCF= 15 Eeigen=-7503.6744753367284 (Hartree) NormRD= 0.2550906684259 SCF= 16 Eeigen=-7503.5546896246387 (Hartree) NormRD= 0.0907110569036 SCF= 17 Eeigen=-7503.5588061270764 (Hartree) NormRD= 0.0322889872299 SCF= 18 Eeigen=-7503.5113845017604 (Hartree) NormRD= 0.0114940934411 SCF= 19 Eeigen=-7503.5200556295767 (Hartree) NormRD= 0.0040951951254 SCF= 20 Eeigen=-7503.5003432796420 (Hartree) NormRD= 0.0014584653248 SCF= 21 Eeigen=-7503.5067035939828 (Hartree) NormRD= 0.0005199224697 SCF= 22 Eeigen=-7503.4982034308605 (Hartree) NormRD= 0.0001851801335 SCF= 23 Eeigen=-7503.5020227650721 (Hartree) NormRD= 0.0000660393402 SCF= 24 Eeigen=-7503.4982162490933 (Hartree) NormRD= 0.0000235165396 SCF= 25 Eeigen=-7503.5003232391373 (Hartree) NormRD= 0.0000083894360 SCF= 26 Eeigen=-7503.4985686754253 (Hartree) NormRD= 0.0000029862112 SCF= 27 Eeigen=-7503.4996789762090 (Hartree) NormRD= 0.0000010657824 SCF= 28 Eeigen=-7503.4988516447183 (Hartree) NormRD= 0.0000003791232 SCF= 29 Eeigen=-7503.4994211680878 (Hartree) NormRD= 0.0000001353964 SCF= 30 Eeigen=-7503.4990280095099 (Hartree) NormRD= 0.0000000481215 SCF= 31 Eeigen=-7503.4993095922482 (Hartree) NormRD= 0.0000000172018 SCF= 32 Eeigen=-7503.4991205539600 (Hartree) NormRD= 0.0000000061072 SCF= 33 Eeigen=-7503.4992612124761 (Hartree) NormRD= 0.0000000021865 SCF= 34 Eeigen=-7503.4991686684807 (Hartree) NormRD= 0.0000000007752 SCF= 35 Eeigen=-7503.4992384503812 (Hartree) NormRD= 0.0000000002782 SCF= 36 Eeigen=-7503.4992031302991 (Hartree) NormRD= 0.0000000001303 SCF= 37 Eeigen=-7503.4992066848681 (Hartree) NormRD= 0.0000000001086 SCF= 38 Eeigen=-7503.4992069893469 (Hartree) NormRD= 0.0000000001062 SCF= 39 Eeigen=-7503.4992070209855 (Hartree) NormRD= 0.0000000001059 SCF= 40 Eeigen=-7503.4992070467833 (Hartree) NormRD= 0.0000000001057 SCF= 41 Eeigen=-7503.4992070724602 (Hartree) NormRD= 0.0000000001055 SCF= 42 Eeigen=-7503.4992070980452 (Hartree) NormRD= 0.0000000001053 SCF= 43 Eeigen=-7503.4992071235565 (Hartree) NormRD= 0.0000000001051 SCF= 44 Eeigen=-7503.4992071489469 (Hartree) NormRD= 0.0000000001048 SCF= 45 Eeigen=-7503.4992071742445 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1959.1702231559429 -1959.1702231559429 n= 2 l= 0 -326.2025649088821 -326.2025649088821 n= 2 l= 1 -281.8421221307459 -311.1397388214496 n= 3 l= 0 -72.5446310256042 -72.5446310256042 n= 3 l= 1 -59.8274312969499 -65.9183555663702 n= 3 l= 2 -46.3312866133974 -47.6578932861428 n= 4 l= 0 -14.3043243500302 -14.3043243500302 n= 4 l= 1 -10.3026418582632 -11.6728966810202 n= 4 l= 2 -5.5103361708505 -5.7580555730957 n= 4 l= 3 -0.0772121803701 -0.1086363594342 n= 5 l= 0 -1.7843421801521 -1.7843421801521 n= 5 l= 1 -0.8915699136378 -1.0660908241229 n= 6 l= 0 -0.1436968694442 -0.1436968694442 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7503.4992071742445 Ekin = 13363.1704208210740 EHart = 4772.9223066811655 Exc = -257.7390115613506 Eec = -30070.4720571186117 Etot = Ekin + EHart + Exc + Eec Etot = -12192.1183411777220 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 4385.9953363760 4385.9953363760 L=0, dif of log deris for semi local = 1505.0139874776 1505.0139874776 L=1, dif of log deris for all electrons = 1269.5362891543 12462.0936641801 L=1, dif of log deris for semi local = 12785.4039733583 239.4443639919 L=2, dif of log deris for all electrons = 11.9169309781 1.5360308636 L=2, dif of log deris for semi local = 3.9107863217 0.6321163898 L=3, dif of log deris for all electrons = 533.1333990760 1556.2146078995 L=3, dif of log deris for semi local = 605.9139036238 653.6036148462 *********************************************************** ** Core electron densities for PCC ** ***********************************************************