*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 <<< 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 3.70000 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=-9397.4685630822351 (Hartree) NormRD=115869.2848592621449 SCF= 2 Eeigen=-8854.9810990880014 (Hartree) NormRD=109258.8822198596754 SCF= 3 Eeigen=-8849.6785150300911 (Hartree) NormRD=105219.7690448308422 SCF= 4 Eeigen=-9005.4616061759934 (Hartree) NormRD=35839.7177461335596 SCF= 5 Eeigen=-8372.5919011891528 (Hartree) NormRD=11185.8288624048091 SCF= 6 Eeigen=-8111.8029831771846 (Hartree) NormRD=3814.8209227258008 SCF= 7 Eeigen=-8065.5897400211616 (Hartree) NormRD=1305.6659155511484 SCF= 8 Eeigen=-8068.2455012792861 (Hartree) NormRD=450.4601134940165 SCF= 9 Eeigen=-8062.9988425709080 (Hartree) NormRD=156.9441874698489 SCF= 10 Eeigen=-8063.0076782200331 (Hartree) NormRD= 55.0341291901874 SCF= 11 Eeigen=-8060.5902905488565 (Hartree) NormRD= 19.3849527683114 SCF= 12 Eeigen=-8060.9086020112518 (Hartree) NormRD= 6.8532069217856 SCF= 13 Eeigen=-8059.7010282508663 (Hartree) NormRD= 2.4267451110990 SCF= 14 Eeigen=-8060.1850109864226 (Hartree) NormRD= 0.8620911204745 SCF= 15 Eeigen=-8059.4913952592124 (Hartree) NormRD= 0.3060171079660 SCF= 16 Eeigen=-8059.9243956237524 (Hartree) NormRD= 0.1090952663613 SCF= 17 Eeigen=-8059.4754192839837 (Hartree) NormRD= 0.0387644874908 SCF= 18 Eeigen=-8059.8097863656103 (Hartree) NormRD= 0.0138842267638 SCF= 19 Eeigen=-8059.5025673684149 (Hartree) NormRD= 0.0049375733550 SCF= 20 Eeigen=-8059.7484004948337 (Hartree) NormRD= 0.0017865854298 SCF= 21 Eeigen=-8059.5333473857463 (Hartree) NormRD= 0.0006388462562 SCF= 22 Eeigen=-8059.7107776607781 (Hartree) NormRD= 0.0002379961614 SCF= 23 Eeigen=-8059.5587088566999 (Hartree) NormRD= 0.0000876342632 SCF= 24 Eeigen=-8059.6859247518232 (Hartree) NormRD= 0.0000355587940 SCF= 25 Eeigen=-8059.5778871819466 (Hartree) NormRD= 0.0000145550131 SCF= 26 Eeigen=-8059.6687962892584 (Hartree) NormRD= 0.0000071450088 SCF= 27 Eeigen=-8059.5918852035429 (Hartree) NormRD= 0.0000036240839 SCF= 28 Eeigen=-8059.6567572978001 (Hartree) NormRD= 0.0000022230256 SCF= 29 Eeigen=-8059.6019600058289 (Hartree) NormRD= 0.0000013720350 SCF= 30 Eeigen=-8059.6482158411218 (Hartree) NormRD= 0.0000009453768 SCF= 31 Eeigen=-8059.6091658961586 (Hartree) NormRD= 0.0000006822209 SCF= 32 Eeigen=-8059.6433624443471 (Hartree) NormRD= 0.0000005017756 SCF= 33 Eeigen=-8059.6143160817464 (Hartree) NormRD= 0.0000003484931 SCF= 34 Eeigen=-8059.6389829922482 (Hartree) NormRD= 0.0000002546812 SCF= 35 Eeigen=-8059.6178608524297 (Hartree) NormRD= 0.0000001815086 SCF= 36 Eeigen=-8059.6355084903425 (Hartree) NormRD= 0.0000001288425 SCF= 37 Eeigen=-8059.6204848282578 (Hartree) NormRD= 0.0000000922818 SCF= 38 Eeigen=-8059.6331158414441 (Hartree) NormRD= 0.0000000696358 SCF= 39 Eeigen=-8059.6222210273972 (Hartree) NormRD= 0.0000000479833 SCF= 40 Eeigen=-8059.6313915211576 (Hartree) NormRD= 0.0000000348247 SCF= 41 Eeigen=-8059.6236151394569 (Hartree) NormRD= 0.0000000246719 SCF= 42 Eeigen=-8059.6301674180277 (Hartree) NormRD= 0.0000000178546 SCF= 43 Eeigen=-8059.6245173888792 (Hartree) NormRD= 0.0000000130804 SCF= 44 Eeigen=-8059.6292617461768 (Hartree) NormRD= 0.0000000092539 SCF= 45 Eeigen=-8059.6252395663159 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2093.5876532759257 -2093.5876532759257 n= 2 l= 0 -351.6676048979323 -351.6676048979323 n= 2 l= 1 -302.4900170652173 -336.0519799608642 n= 3 l= 0 -78.7268321631480 -78.7268321631480 n= 3 l= 1 -64.7298913971222 -71.7867177001507 n= 3 l= 2 -50.4289018782341 -51.9672932601422 n= 4 l= 0 -15.4808897981447 -15.4808897981447 n= 4 l= 1 -11.0846815559989 -12.6825156547418 n= 4 l= 2 -5.9465434686029 -6.2364874750372 n= 4 l= 3 -0.0727872707962 -0.1115906186529 n= 5 l= 0 -1.8904334678844 -1.8904334678844 n= 5 l= 1 -0.9244665912502 -1.1236873119510 n= 6 l= 0 -0.1470714507897 -0.1470714507897 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8059.6252395663159 Ekin = 14473.0579355530099 EHart = 5155.6603121077860 Exc = -272.3209025642599 Eec = -32482.5905663968442 Etot = Ekin + EHart + Exc + Eec Etot = -13126.1932213003074 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1066.8920460153 1066.8920460153 L=0, dif of log deris for semi local = 1149.7812268251 1149.7812268251 L=1, dif of log deris for all electrons = 9134.0941405512 592.7891091331 L=1, dif of log deris for semi local = 164.6166127798 5832.8355602773 L=2, dif of log deris for all electrons = 8.0843821219 1.8551699915 L=2, dif of log deris for semi local = 2.5227432564 0.7422858024 L=3, dif of log deris for all electrons = 462.4923370029 927.8389271538 L=3, dif of log deris for semi local = 1651.2662152077 1145.5856581564 *********************************************************** ** Core electron densities for PCC ** ***********************************************************