*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Xe_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 <<< 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=-5056.3015333522289 (Hartree) NormRD=38627.2711880210700 SCF= 2 Eeigen=-4979.3774732320699 (Hartree) NormRD=39237.0091940056882 SCF= 3 Eeigen=-4980.1838436392627 (Hartree) NormRD=39153.7522737492691 SCF= 4 Eeigen=-5158.4951507614169 (Hartree) NormRD=13030.0689561954896 SCF= 5 Eeigen=-5020.1938962791801 (Hartree) NormRD=4316.8360404559189 SCF= 6 Eeigen=-4612.4406562830045 (Hartree) NormRD=1570.3145496279299 SCF= 7 Eeigen=-4326.3154944684647 (Hartree) NormRD=534.9871885665520 SCF= 8 Eeigen=-4486.7144892869419 (Hartree) NormRD=153.3605133339513 SCF= 9 Eeigen=-4510.2992437829316 (Hartree) NormRD= 51.5712950754972 SCF= 10 Eeigen=-4513.6360316096880 (Hartree) NormRD= 17.9317092169389 SCF= 11 Eeigen=-4513.7730877864542 (Hartree) NormRD= 6.3037078523516 SCF= 12 Eeigen=-4513.5222146344795 (Hartree) NormRD= 2.2255549385228 SCF= 13 Eeigen=-4513.2524196681898 (Hartree) NormRD= 0.7872062637224 SCF= 14 Eeigen=-4513.0263272147631 (Hartree) NormRD= 0.2786413131026 SCF= 15 Eeigen=-4512.8577671493895 (Hartree) NormRD= 0.0986368907975 SCF= 16 Eeigen=-4512.7411375243746 (Hartree) NormRD= 0.0349182709979 SCF= 17 Eeigen=-4512.6642092775455 (Hartree) NormRD= 0.0123614274326 SCF= 18 Eeigen=-4512.6149128423122 (Hartree) NormRD= 0.0043760834045 SCF= 19 Eeigen=-4512.5839053002937 (Hartree) NormRD= 0.0015492719120 SCF= 20 Eeigen=-4512.5641970613124 (Hartree) NormRD= 0.0005484282657 SCF= 21 Eeigen=-4512.5522804357834 (Hartree) NormRD= 0.0001941498609 SCF= 22 Eeigen=-4512.5450153070269 (Hartree) NormRD= 0.0000687320630 SCF= 23 Eeigen=-4512.5405898558474 (Hartree) NormRD= 0.0000243320248 SCF= 24 Eeigen=-4512.5379008806021 (Hartree) NormRD= 0.0000086136743 SCF= 25 Eeigen=-4512.5362709746296 (Hartree) NormRD= 0.0000030491980 SCF= 26 Eeigen=-4512.5352850847448 (Hartree) NormRD= 0.0000010793595 SCF= 27 Eeigen=-4512.5346897758636 (Hartree) NormRD= 0.0000003820554 SCF= 28 Eeigen=-4512.5343308580113 (Hartree) NormRD= 0.0000001346635 SCF= 29 Eeigen=-4512.5346271791495 (Hartree) NormRD= 0.0000000485724 SCF= 30 Eeigen=-4512.5341113329459 (Hartree) NormRD= 0.0000000169789 SCF= 31 Eeigen=-4512.5339142138346 (Hartree) NormRD= 0.0000000059456 SCF= 32 Eeigen=-4512.5338615012060 (Hartree) NormRD= 0.0000000021229 SCF= 33 Eeigen=-4512.5338290354948 (Hartree) NormRD= 0.0000000007510 SCF= 34 Eeigen=-4512.5338129059874 (Hartree) NormRD= 0.0000000002658 SCF= 35 Eeigen=-4512.5338059530368 (Hartree) NormRD= 0.0000000001287 SCF= 36 Eeigen=-4512.5338046571815 (Hartree) NormRD= 0.0000000001087 SCF= 37 Eeigen=-4512.5338044921127 (Hartree) NormRD= 0.0000000001065 SCF= 38 Eeigen=-4512.5338044678547 (Hartree) NormRD= 0.0000000001062 SCF= 39 Eeigen=-4512.5338044750915 (Hartree) NormRD= 0.0000000001060 SCF= 40 Eeigen=-4512.5338044520549 (Hartree) NormRD= 0.0000000001058 SCF= 41 Eeigen=-4512.5338044331911 (Hartree) NormRD= 0.0000000001056 SCF= 42 Eeigen=-4512.5338044252740 (Hartree) NormRD= 0.0000000001054 SCF= 43 Eeigen=-4512.5338044023529 (Hartree) NormRD= 0.0000000001052 SCF= 44 Eeigen=-4512.5338044084092 (Hartree) NormRD= 0.0000000001050 SCF= 45 Eeigen=-4512.5338043799456 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1241.4363142567322 -1241.4363142567322 n= 2 l= 0 -192.5682169354731 -192.5682169354731 n= 2 l= 1 -168.7998519509825 -180.2207222778891 n= 3 l= 0 -39.7544930760086 -39.7544930760086 n= 3 l= 1 -32.8076371009721 -35.0921104821944 n= 3 l= 2 -24.0814530421350 -24.5495868578817 n= 4 l= 0 -7.1477495138240 -7.1477495138240 n= 4 l= 1 -5.0135804802254 -5.4715523739180 n= 4 l= 2 -2.1651401700521 -2.2355731441995 n= 5 l= 0 -0.7211243260886 -0.7211243260886 n= 5 l= 1 -0.2939902088056 -0.3403024891296 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4512.5338043799456 Ekin = 7841.5401282194262 EHart = 2945.6581775346231 Exc = -141.0954647995083 Eec = -18066.2010944201320 Etot = Ekin + EHart + Exc + Eec Etot = -7420.0982534655914 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1458.7498644332 1458.7498644332 L=0, dif of log deris for semi local = 121.8786361616 121.8786361616 L=1, dif of log deris for all electrons = 42067.1538182973 35521.9229019351 L=1, dif of log deris for semi local = 7522.2589723158 894.4633930686 L=2, dif of log deris for all electrons = 15840.8246480798 3143289.7331504482 L=2, dif of log deris for semi local = 4983.2859983890 3133885.6423722282 L=3, dif of log deris for all electrons = 0.5336188534 0.4804728062 L=3, dif of log deris for semi local = 0.0953817463 0.0500898715 *********************************************************** ** Core electron densities for PCC ** ***********************************************************