*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< 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 2.398 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 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 1.00000 local.origin.ratio 2.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -4.00000 search.UpperE 40.00000 num.of.partition 1500 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10152.7864964442397 (Hartree) NormRD=125330.0788171932218 SCF= 2 Eeigen=-9345.5420905367100 (Hartree) NormRD=127330.9489811378589 SCF= 3 Eeigen=-9347.3071352461502 (Hartree) NormRD=127062.1518778638128 SCF= 4 Eeigen=-9738.1812570885140 (Hartree) NormRD=32232.3324539674941 SCF= 5 Eeigen=-9922.1313327090920 (Hartree) NormRD=3762.4546000286318 SCF= 6 Eeigen=-9172.9776644410395 (Hartree) NormRD=479.4367931462399 SCF= 7 Eeigen=-7668.9862744834818 (Hartree) NormRD=1474.0400864501134 SCF= 8 Eeigen=-8154.2597377032062 (Hartree) NormRD=632.5293020238888 SCF= 9 Eeigen=-8534.0529215431779 (Hartree) NormRD= 98.2133876724315 SCF= 10 Eeigen=-8525.9433177093506 (Hartree) NormRD= 22.0729490720464 SCF= 11 Eeigen=-8497.8606993730718 (Hartree) NormRD= 3.8500061938154 SCF= 12 Eeigen=-8515.8841993849892 (Hartree) NormRD= 0.5448784648065 SCF= 13 Eeigen=-8488.7968980516180 (Hartree) NormRD= 0.8510117916524 SCF= 14 Eeigen=-8514.3095294767354 (Hartree) NormRD= 0.0840275527484 SCF= 15 Eeigen=-8505.3276170430308 (Hartree) NormRD= 0.0148310288636 SCF= 16 Eeigen=-8508.4879046789738 (Hartree) NormRD= 0.0043844952063 SCF= 17 Eeigen=-8505.5875887983293 (Hartree) NormRD= 0.0054840332290 SCF= 18 Eeigen=-8507.2577709827347 (Hartree) NormRD= 0.0002037961343 SCF= 19 Eeigen=-8507.2029950066699 (Hartree) NormRD= 0.0001100475674 SCF= 20 Eeigen=-8507.2113906888098 (Hartree) NormRD= 0.0000210662561 SCF= 21 Eeigen=-8507.1994184296182 (Hartree) NormRD= 0.0000020763295 SCF= 22 Eeigen=-8507.2248043964682 (Hartree) NormRD= 0.0000006893375 SCF= 23 Eeigen=-8507.1668640767639 (Hartree) NormRD= 0.0000031595860 SCF= 24 Eeigen=-8507.1911698176700 (Hartree) NormRD= 0.0000005263591 SCF= 25 Eeigen=-8507.2031272069999 (Hartree) NormRD= 0.0000000401909 SCF= 26 Eeigen=-8507.2066145068839 (Hartree) NormRD= 0.0000000029789 SCF= 27 Eeigen=-8507.2074220268860 (Hartree) NormRD= 0.0000000007717 SCF= 28 Eeigen=-8507.2075461524710 (Hartree) NormRD= 0.0000000003899 SCF= 29 Eeigen=-8507.2075068376471 (Hartree) NormRD= 0.0000000002418 SCF= 30 Eeigen=-8507.2075026806579 (Hartree) NormRD= 0.0000000002036 SCF= 31 Eeigen=-8507.2075018460146 (Hartree) NormRD= 0.0000000001956 SCF= 32 Eeigen=-8507.2075017109637 (Hartree) NormRD= 0.0000000001940 SCF= 33 Eeigen=-8507.2075016570780 (Hartree) NormRD= 0.0000000001936 SCF= 34 Eeigen=-8507.2075015979372 (Hartree) NormRD= 0.0000000001932 SCF= 35 Eeigen=-8507.2075015717946 (Hartree) NormRD= 0.0000000001929 SCF= 36 Eeigen=-8507.2075015520368 (Hartree) NormRD= 0.0000000001925 SCF= 37 Eeigen=-8507.2075015147493 (Hartree) NormRD= 0.0000000001921 SCF= 38 Eeigen=-8507.2075014534566 (Hartree) NormRD= 0.0000000001917 SCF= 39 Eeigen=-8507.2075014343973 (Hartree) NormRD= 0.0000000001913 SCF= 40 Eeigen=-8507.2075013704161 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2214.0311728399674 n= 2 l= 0 -373.5528311290234 n= 2 l= 1 -329.8385515602955 n= 3 l= 0 -85.8160828116834 n= 3 l= 1 -72.6813159358535 n= 3 l= 2 -55.9257313654302 n= 4 l= 0 -16.6839257298796 n= 4 l= 1 -12.3697410482908 n= 4 l= 2 -6.4877872165496 n= 4 l= 3 -0.2484275158443 n= 5 l= 0 -2.0928851770691 n= 5 l= 1 -1.1013641862563 n= 5 l= 2 -0.0646657062780 n= 6 l= 0 -0.1656985246770 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8507.2075013704161 Ekin = 15135.2214794259871 EHart = 5512.4647175523642 Exc = -213.0543294733751 Eec = -34396.9888732392574 Etot = Ekin + EHart + Exc + Eec Etot = -13962.3570057342804 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.09198138769690 l mu 0 1 -0.17580871827609 l mu 0 2 0.10825150123586 l mu 0 3 0.50279206679527 l mu 0 4 1.05504865205509 l mu 1 0 -1.09720708800688 l mu 1 1 -0.03539059056615 l mu 1 2 0.23277573576978 l mu 1 3 0.67571980118790 l mu 1 4 1.27674104165289 l mu 2 0 -0.06364896158501 l mu 2 1 0.14468394136340 l mu 2 2 0.48265975420443 l mu 2 3 0.97705608647684 l mu 2 4 1.61859789854273 l mu 3 0 -0.22857894446672 l mu 3 1 0.18981467192770 l mu 3 2 0.49090194478998 l mu 3 3 0.92253458264858 l mu 3 4 1.48578657037326 l mu 4 0 0.32429946888365 l mu 4 1 0.71457155088807 l mu 4 2 1.22335889456318 l mu 4 3 1.85048756671755 l mu 4 4 2.59670844534280 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5