*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 75 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 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 6.00000 num.of.partition 2300 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10399.6923212751317 (Hartree) NormRD=134172.5380916080321 SCF= 2 Eeigen=-9521.3093018977652 (Hartree) NormRD=124908.2790898703533 SCF= 3 Eeigen=-9517.0666658676564 (Hartree) NormRD=121092.6296035244886 SCF= 4 Eeigen=-9528.5901695433331 (Hartree) NormRD=76224.4655238821433 SCF= 5 Eeigen=-9290.0891012486209 (Hartree) NormRD=46069.3024587525360 SCF= 6 Eeigen=-9076.0671839572133 (Hartree) NormRD=28635.5855622284726 SCF= 7 Eeigen=-8918.0028635721919 (Hartree) NormRD=17813.9263436834299 SCF= 8 Eeigen=-8805.9060593428421 (Hartree) NormRD=11091.8964259004115 SCF= 9 Eeigen=-8730.1608393149163 (Hartree) NormRD=6913.2037779278617 SCF= 10 Eeigen=-8682.0634898153876 (Hartree) NormRD=4313.4870191821019 SCF= 11 Eeigen=-8653.9925636046119 (Hartree) NormRD=2694.6692128992631 SCF= 12 Eeigen=-8639.4995258869858 (Hartree) NormRD=1685.7005790943508 SCF= 13 Eeigen=-8633.3981938025117 (Hartree) NormRD=1056.1185106069538 SCF= 14 Eeigen=-8631.8472704984270 (Hartree) NormRD=662.7564423494001 SCF= 15 Eeigen=-8632.3372336509419 (Hartree) NormRD=416.6011539957586 SCF= 16 Eeigen=-8633.4822035892066 (Hartree) NormRD=262.3110338284217 SCF= 17 Eeigen=-8634.6618559384369 (Hartree) NormRD=165.4098659031795 SCF= 18 Eeigen=-8635.6631187336206 (Hartree) NormRD=104.4509424226559 SCF= 19 Eeigen=-8636.4510484163911 (Hartree) NormRD= 66.0401872863233 SCF= 20 Eeigen=-8637.0492546038258 (Hartree) NormRD= 41.7989127571393 SCF= 21 Eeigen=-8637.4957222219782 (Hartree) NormRD= 26.4817754569728 SCF= 22 Eeigen=-8637.8252109575042 (Hartree) NormRD= 16.7915937734975 SCF= 23 Eeigen=-8638.0669349399759 (Hartree) NormRD= 10.6546945570319 SCF= 24 Eeigen=-8638.2431886837385 (Hartree) NormRD= 6.7650351883363 SCF= 25 Eeigen=-8638.3714432384386 (Hartree) NormRD= 4.2977414939360 SCF= 26 Eeigen=-8638.4645650760867 (Hartree) NormRD= 2.7316570567655 SCF= 27 Eeigen=-8638.5320205918870 (Hartree) NormRD= 1.7369887307286 SCF= 28 Eeigen=-8638.5803997294734 (Hartree) NormRD= 1.1049245956203 SCF= 29 Eeigen=-8638.6150694291919 (Hartree) NormRD= 0.7031939638734 SCF= 30 Eeigen=-8638.6397732291807 (Hartree) NormRD= 0.4475957555434 SCF= 31 Eeigen=-8638.6571690708934 (Hartree) NormRD= 0.2849786702826 SCF= 32 Eeigen=-8638.6695477906906 (Hartree) NormRD= 0.1814836310244 SCF= 33 Eeigen=-8638.6781579475119 (Hartree) NormRD= 0.1155986909566 SCF= 34 Eeigen=-8638.6839769315793 (Hartree) NormRD= 0.0736457299917 SCF= 35 Eeigen=-8638.6878745266786 (Hartree) NormRD= 0.0469258730763 SCF= 36 Eeigen=-8638.6904274232838 (Hartree) NormRD= 0.0299046705257 SCF= 37 Eeigen=-8638.6920549970255 (Hartree) NormRD= 0.0190598838334 SCF= 38 Eeigen=-8638.6930352420750 (Hartree) NormRD= 0.0121492565380 SCF= 39 Eeigen=-8638.6935749560289 (Hartree) NormRD= 0.0077449864849 SCF= 40 Eeigen=-8638.6938573931602 (Hartree) NormRD= 0.0049377432468 SCF= 41 Eeigen=-8638.6939618524666 (Hartree) NormRD= 0.0031482435399 SCF= 42 Eeigen=-8638.6939577862395 (Hartree) NormRD= 0.0020074083648 SCF= 43 Eeigen=-8638.6938902988259 (Hartree) NormRD= 0.0012800498217 SCF= 44 Eeigen=-8638.6937933579084 (Hartree) NormRD= 0.0008162784856 SCF= 45 Eeigen=-8638.6936850221391 (Hartree) NormRD= 0.0005205554945 SCF= 46 Eeigen=-8638.6935741179605 (Hartree) NormRD= 0.0003319785117 SCF= 47 Eeigen=-8638.6934735587602 (Hartree) NormRD= 0.0002117214730 SCF= 48 Eeigen=-8638.6933821561706 (Hartree) NormRD= 0.0001350297133 SCF= 49 Eeigen=-8638.6933047127441 (Hartree) NormRD= 0.0000861194955 SCF= 50 Eeigen=-8638.6932395759795 (Hartree) NormRD= 0.0000549261799 SCF= 51 Eeigen=-8638.6931859136057 (Hartree) NormRD= 0.0000350317217 SCF= 52 Eeigen=-8638.6931425075381 (Hartree) NormRD= 0.0000223432472 SCF= 53 Eeigen=-8638.6931079929036 (Hartree) NormRD= 0.0000142505799 SCF= 54 Eeigen=-8638.6930810050271 (Hartree) NormRD= 0.0000090890620 SCF= 55 Eeigen=-8638.6930602650864 (Hartree) NormRD= 0.0000057970209 SCF= 56 Eeigen=-8638.6930446241877 (Hartree) NormRD= 0.0000036973369 SCF= 57 Eeigen=-8638.6930330810719 (Hartree) NormRD= 0.0000023581464 SCF= 58 Eeigen=-8638.6930247832224 (Hartree) NormRD= 0.0000015040052 SCF= 59 Eeigen=-8638.6930190184248 (Hartree) NormRD= 0.0000009592331 SCF= 60 Eeigen=-8638.6930152011755 (Hartree) NormRD= 0.0000006117792 SCF= 61 Eeigen=-8638.6930128570002 (Hartree) NormRD= 0.0000003901759 SCF= 62 Eeigen=-8638.6930116065432 (Hartree) NormRD= 0.0000002488404 SCF= 63 Eeigen=-8638.6930111502697 (Hartree) NormRD= 0.0000001586996 SCF= 64 Eeigen=-8638.6930112547070 (Hartree) NormRD= 0.0000001012104 SCF= 65 Eeigen=-8638.6930117403463 (Hartree) NormRD= 0.0000000645458 SCF= 66 Eeigen=-8638.6930124710016 (Hartree) NormRD= 0.0000000411628 SCF= 67 Eeigen=-8638.6930133451988 (Hartree) NormRD= 0.0000000262503 SCF= 68 Eeigen=-8638.6930142886376 (Hartree) NormRD= 0.0000000167401 SCF= 69 Eeigen=-8638.6930152483546 (Hartree) NormRD= 0.0000000106752 SCF= 70 Eeigen=-8638.6930161875134 (Hartree) NormRD= 0.0000000068075 SCF= 71 Eeigen=-8638.6930170818414 (Hartree) NormRD= 0.0000000043410 SCF= 72 Eeigen=-8638.6930179161827 (Hartree) NormRD= 0.0000000027681 SCF= 73 Eeigen=-8638.6930186823793 (Hartree) NormRD= 0.0000000017651 SCF= 74 Eeigen=-8638.6930193770804 (Hartree) NormRD= 0.0000000011255 SCF= 75 Eeigen=-8638.6930200003371 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2233.3621027433801 -2233.3621027433801 n= 2 l= 0 -378.3392980900861 -378.3392980900861 n= 2 l= 1 -323.8714065971128 -362.1896608279824 n= 3 l= 0 -85.2054227938067 -85.2054227938067 n= 3 l= 1 -69.8095267917650 -77.9517998503567 n= 3 l= 2 -54.6704231059071 -56.4450639561132 n= 4 l= 0 -16.7105825011871 -16.7105825011871 n= 4 l= 1 -11.8875619555754 -13.7414834393463 n= 4 l= 2 -6.3903567195423 -6.7274382272000 n= 4 l= 3 -0.0628728973688 -0.1100574515208 n= 5 l= 0 -2.0009512432106 -2.0009512432106 n= 5 l= 1 -0.9573547039293 -1.1839113786066 n= 6 l= 0 -0.1506330684664 -0.1506330684664 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8638.6930200003371 Ekin = 15648.8895240599031 EHart = 5560.4216583489333 Exc = -287.4329114660752 Eec = -35026.9256670882605 Etot = Ekin + EHart + Exc + Eec Etot = -14105.0473961454991 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 668.2128460843 668.2128460843 L=0, dif of log deris for semi local = 813.6048919712 813.6048919712 L=1, dif of log deris for all electrons = 852.5390206475 3188.5396649968 L=1, dif of log deris for semi local = 3941.7363016052 3710.3666439918 L=2, dif of log deris for all electrons = 15.4752997760 2.8228259502 L=2, dif of log deris for semi local = 4.1602997902 1.4553418742 L=3, dif of log deris for all electrons = 373.2025233409 1100.0055104778 L=3, dif of log deris for semi local = 11018.5382149288 1300280.7064762518 *********************************************************** ** Core electron densities for PCC ** ***********************************************************