*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb10.0 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 2.485 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 10.00000 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=-10152.8581791647666 (Hartree) NormRD=125330.8371100868826 SCF= 2 Eeigen=-9345.6281222157777 (Hartree) NormRD=127330.1392321604653 SCF= 3 Eeigen=-9347.3932615223603 (Hartree) NormRD=127061.4225103327917 SCF= 4 Eeigen=-9738.3813682797863 (Hartree) NormRD=32211.2655446196186 SCF= 5 Eeigen=-9922.1538577024803 (Hartree) NormRD=3761.1168875429667 SCF= 6 Eeigen=-9172.5838164466913 (Hartree) NormRD=491.1498642754338 SCF= 7 Eeigen=-7661.7605971198436 (Hartree) NormRD=1501.9514876072649 SCF= 8 Eeigen=-8178.2800036866993 (Hartree) NormRD=646.9926101842468 SCF= 9 Eeigen=-8557.8857044415618 (Hartree) NormRD= 96.1294707643690 SCF= 10 Eeigen=-8533.8538660342765 (Hartree) NormRD= 22.5210171355393 SCF= 11 Eeigen=-8505.2391799819688 (Hartree) NormRD= 3.5553601945412 SCF= 12 Eeigen=-8510.6424540999997 (Hartree) NormRD= 0.4035010300451 SCF= 13 Eeigen=-8501.6853281889689 (Hartree) NormRD= 0.1167941463368 SCF= 14 Eeigen=-8523.6307403150950 (Hartree) NormRD= 0.4326504952010 SCF= 15 Eeigen=-8513.1126553720205 (Hartree) NormRD= 0.0519706929383 SCF= 16 Eeigen=-8508.8943622542702 (Hartree) NormRD= 0.0027020746346 SCF= 17 Eeigen=-8507.9152805066096 (Hartree) NormRD= 0.0003070169386 SCF= 18 Eeigen=-8507.7445033029726 (Hartree) NormRD= 0.0001599291979 SCF= 19 Eeigen=-8507.7345633419336 (Hartree) NormRD= 0.0000424568312 SCF= 20 Eeigen=-8507.7599247695380 (Hartree) NormRD= 0.0000052372721 SCF= 21 Eeigen=-8507.7178552203241 (Hartree) NormRD= 0.0000018385427 SCF= 22 Eeigen=-8507.8127849314315 (Hartree) NormRD= 0.0000084653300 SCF= 23 Eeigen=-8507.7731501622839 (Hartree) NormRD= 0.0000014036367 SCF= 24 Eeigen=-8507.7538719621898 (Hartree) NormRD= 0.0000001221127 SCF= 25 Eeigen=-8507.7477964102109 (Hartree) NormRD= 0.0000000091340 SCF= 26 Eeigen=-8507.7464454334040 (Hartree) NormRD= 0.0000000025818 SCF= 27 Eeigen=-8507.7460881246370 (Hartree) NormRD= 0.0000000012130 SCF= 28 Eeigen=-8507.7461227800050 (Hartree) NormRD= 0.0000000002637 SCF= 29 Eeigen=-8507.7460614060383 (Hartree) NormRD= 0.0000000000347 SCF= 30 Eeigen=-8507.7460889961130 (Hartree) NormRD= 0.0000000000223 SCF= 31 Eeigen=-8507.7460892677082 (Hartree) NormRD= 0.0000000000220 SCF= 32 Eeigen=-8507.7460893246571 (Hartree) NormRD= 0.0000000000220 SCF= 33 Eeigen=-8507.7460894443138 (Hartree) NormRD= 0.0000000000219 SCF= 34 Eeigen=-8507.7460894185679 (Hartree) NormRD= 0.0000000000219 SCF= 35 Eeigen=-8507.7460894248634 (Hartree) NormRD= 0.0000000000218 SCF= 36 Eeigen=-8507.7460894206433 (Hartree) NormRD= 0.0000000000218 SCF= 37 Eeigen=-8507.7460894244614 (Hartree) NormRD= 0.0000000000218 SCF= 38 Eeigen=-8507.7460894410142 (Hartree) NormRD= 0.0000000000217 SCF= 39 Eeigen=-8507.7460895291533 (Hartree) NormRD= 0.0000000000217 SCF= 40 Eeigen=-8507.7460896116136 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2214.0488975288335 n= 2 l= 0 -373.5626515373185 n= 2 l= 1 -329.8476011822661 n= 3 l= 0 -85.8237016355929 n= 3 l= 1 -72.6897749567335 n= 3 l= 2 -55.9327787368394 n= 4 l= 0 -16.6909345632485 n= 4 l= 1 -12.3771833050824 n= 4 l= 2 -6.4950168736209 n= 4 l= 3 -0.2552414296193 n= 5 l= 0 -2.0999797275775 n= 5 l= 1 -1.1084031290307 n= 5 l= 2 -0.0708932888441 n= 6 l= 0 -0.1710789543545 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8507.7460896116136 Ekin = 15135.1337469355694 EHart = 5512.0335713582763 Exc = -213.0511913200880 Eec = -34396.5866061413399 Etot = Ekin + EHart + Exc + Eec Etot = -13962.4704791675831 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.09906829388248 l mu 0 1 -0.18107886871405 l mu 0 2 0.06254961405485 l mu 0 3 0.37005325443373 l mu 0 4 0.80604209585902 l mu 1 0 -1.10420946700980 l mu 1 1 -0.04640389294622 l mu 1 2 0.16312715554833 l mu 1 3 0.50955345454658 l mu 1 4 0.98337509705428 l mu 2 0 -0.06990088231654 l mu 2 1 0.10432461461926 l mu 2 2 0.37147052008722 l mu 2 3 0.76197412485672 l mu 2 4 1.27237887579699 l mu 3 0 -0.23522845489070 l mu 3 1 0.15043514698720 l mu 3 2 0.39462335746858 l mu 3 3 0.74120641104632 l mu 3 4 1.19336740726721 l mu 4 0 0.25933344928597 l mu 4 1 0.57687534407189 l mu 4 2 0.98837162250933 l mu 4 3 1.49820144471183 l mu 4 4 2.10381573410413 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5