*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO 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 2.398 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9389.6756984709864 (Hartree) NormRD=117658.0972627957381 SCF= 2 Eeigen=-8810.8497058360226 (Hartree) NormRD=109896.0694173569354 SCF= 3 Eeigen=-8807.2913248919158 (Hartree) NormRD=106365.3072214878775 SCF= 4 Eeigen=-8991.5825466530132 (Hartree) NormRD=35691.0592919307164 SCF= 5 Eeigen=-8276.1467692480510 (Hartree) NormRD=11220.3982785094249 SCF= 6 Eeigen=-8072.5583960995491 (Hartree) NormRD=3796.3907272550637 SCF= 7 Eeigen=-8034.3812909722528 (Hartree) NormRD=1289.8517241650588 SCF= 8 Eeigen=-8032.4754920093274 (Hartree) NormRD=442.2047117827685 SCF= 9 Eeigen=-8028.2642094430748 (Hartree) NormRD=153.1633363487082 SCF= 10 Eeigen=-8027.2200519660664 (Hartree) NormRD= 53.4262313127059 SCF= 11 Eeigen=-8025.4269610919928 (Hartree) NormRD= 18.7369038091921 SCF= 12 Eeigen=-8025.0157820578997 (Hartree) NormRD= 6.5966120985615 SCF= 13 Eeigen=-8024.2042802101378 (Hartree) NormRD= 2.3285327097797 SCF= 14 Eeigen=-8024.1221646736140 (Hartree) NormRD= 0.8239574355377 SCF= 15 Eeigen=-8023.7520097159595 (Hartree) NormRD= 0.2919339833988 SCF= 16 Eeigen=-8023.7757046170100 (Hartree) NormRD= 0.1036318427592 SCF= 17 Eeigen=-8023.5995761229942 (Hartree) NormRD= 0.0367970379901 SCF= 18 Eeigen=-8023.6418510849180 (Hartree) NormRD= 0.0130910753855 SCF= 19 Eeigen=-8023.5534489062884 (Hartree) NormRD= 0.0046537145082 SCF= 20 Eeigen=-8023.5890331780820 (Hartree) NormRD= 0.0016586036334 SCF= 21 Eeigen=-8023.5423098130132 (Hartree) NormRD= 0.0005898804603 SCF= 22 Eeigen=-8023.5672654467635 (Hartree) NormRD= 0.0002106551090 SCF= 23 Eeigen=-8023.5414975921985 (Hartree) NormRD= 0.0000749182471 SCF= 24 Eeigen=-8023.5577030064042 (Hartree) NormRD= 0.0000268378347 SCF= 25 Eeigen=-8023.5430453729259 (Hartree) NormRD= 0.0000095448248 SCF= 26 Eeigen=-8023.5531689304471 (Hartree) NormRD= 0.0000034402113 SCF= 27 Eeigen=-8023.5446565238581 (Hartree) NormRD= 0.0000012254385 SCF= 28 Eeigen=-8023.5508589640476 (Hartree) NormRD= 0.0000004476566 SCF= 29 Eeigen=-8023.5458503748259 (Hartree) NormRD= 0.0000001607480 SCF= 30 Eeigen=-8023.5496254480804 (Hartree) NormRD= 0.0000000605725 SCF= 31 Eeigen=-8023.5466405396373 (Hartree) NormRD= 0.0000000223268 SCF= 32 Eeigen=-8023.5489166046573 (Hartree) NormRD= 0.0000000089808 SCF= 33 Eeigen=-8023.5471336595265 (Hartree) NormRD= 0.0000000035408 SCF= 34 Eeigen=-8023.5485031459166 (Hartree) NormRD= 0.0000000015927 SCF= 35 Eeigen=-8023.5474393205914 (Hartree) NormRD= 0.0000000007049 SCF= 36 Eeigen=-8023.5482600486948 (Hartree) NormRD= 0.0000000003621 SCF= 37 Eeigen=-8023.5478120015187 (Hartree) NormRD= 0.0000000000707 SCF= 38 Eeigen=-8023.5478511000556 (Hartree) NormRD= 0.0000000000499 SCF= 39 Eeigen=-8023.5478526071356 (Hartree) NormRD= 0.0000000000490 SCF= 40 Eeigen=-8023.5478528093490 (Hartree) NormRD= 0.0000000000489 SCF= 41 Eeigen=-8023.5478530106693 (Hartree) NormRD= 0.0000000000488 SCF= 42 Eeigen=-8023.5478532111047 (Hartree) NormRD= 0.0000000000486 SCF= 43 Eeigen=-8023.5478534106014 (Hartree) NormRD= 0.0000000000485 SCF= 44 Eeigen=-8023.5478536092560 (Hartree) NormRD= 0.0000000000484 SCF= 45 Eeigen=-8023.5478538070392 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2097.0293753357873 n= 2 l= 0 -352.6737663213902 n= 2 l= 1 -313.1400936420779 n= 3 l= 0 -78.9947365890007 n= 3 l= 1 -66.9935910350153 n= 3 l= 2 -51.2834822333536 n= 4 l= 0 -15.5358842184623 n= 4 l= 1 -11.5793209227109 n= 4 l= 2 -6.0898710798375 n= 4 l= 3 -0.0965317750146 n= 5 l= 0 -1.8912682518439 n= 5 l= 1 -0.9756409003203 n= 6 l= 0 -0.1369994706186 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8023.5478538070392 Ekin = 14186.0942941785797 EHart = 5131.6558471496792 Exc = -270.0661322340461 Eec = -32114.5406935144892 Etot = Ekin + EHart + Exc + Eec Etot = -13066.8566844202760 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.89011543003149 l mu 0 1 -0.14014797462284 l mu 0 2 0.14044595594800 l mu 0 3 0.54875019234349 l mu 0 4 1.11885169526256 l mu 1 0 -0.97358539026506 l mu 1 1 -0.01961962523809 l mu 1 2 0.25985040909860 l mu 1 3 0.70529384677709 l mu 1 4 1.30914777642759 l mu 2 0 -0.02918907543141 l mu 2 1 0.16720823882936 l mu 2 2 0.51010106765153 l mu 2 3 1.00703421631043 l mu 2 4 1.65017686596407 l mu 3 0 -0.07995003353023 l mu 3 1 0.20016596494943 l mu 3 2 0.51586794601152 l mu 3 3 0.96809870525617 l mu 3 4 1.56740813872535 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5