*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb7.0 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 2.197 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 7.00000 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=-10152.6212932889121 (Hartree) NormRD=125325.0268203318847 SCF= 2 Eeigen=-9345.3207575517190 (Hartree) NormRD=127332.7499142542511 SCF= 3 Eeigen=-9347.0976827676568 (Hartree) NormRD=127063.9699271792488 SCF= 4 Eeigen=-9737.8086845903927 (Hartree) NormRD=32222.1880688913079 SCF= 5 Eeigen=-9920.1055268392756 (Hartree) NormRD=3763.5310483380740 SCF= 6 Eeigen=-9160.1934640669679 (Hartree) NormRD=428.6339908958878 SCF= 7 Eeigen=-7700.6132960742825 (Hartree) NormRD=1381.3737308202435 SCF= 8 Eeigen=-8147.0854473073659 (Hartree) NormRD=615.7094065472722 SCF= 9 Eeigen=-8539.4704672535026 (Hartree) NormRD= 91.8058130731893 SCF= 10 Eeigen=-8523.9178398381609 (Hartree) NormRD= 22.1095338188860 SCF= 11 Eeigen=-8497.1661687372689 (Hartree) NormRD= 3.7625078501647 SCF= 12 Eeigen=-8512.0189988859420 (Hartree) NormRD= 0.4976185824579 SCF= 13 Eeigen=-8488.3238795922462 (Hartree) NormRD= 0.6406725320049 SCF= 14 Eeigen=-8512.4806849794059 (Hartree) NormRD= 0.1153504656394 SCF= 15 Eeigen=-8499.9053185250286 (Hartree) NormRD= 0.0491012305145 SCF= 16 Eeigen=-8513.0705841562321 (Hartree) NormRD= 0.1389586924104 SCF= 17 Eeigen=-8506.8609774598808 (Hartree) NormRD= 0.0117634314179 SCF= 18 Eeigen=-8504.8638554157315 (Hartree) NormRD= 0.0005743880262 SCF= 19 Eeigen=-8504.4445501320624 (Hartree) NormRD= 0.0001053001383 SCF= 20 Eeigen=-8504.3682859348883 (Hartree) NormRD= 0.0000561597487 SCF= 21 Eeigen=-8504.3763353981267 (Hartree) NormRD= 0.0000116499390 SCF= 22 Eeigen=-8504.3654904325995 (Hartree) NormRD= 0.0000012759725 SCF= 23 Eeigen=-8504.3900455451803 (Hartree) NormRD= 0.0000006062485 SCF= 24 Eeigen=-8504.3343847096094 (Hartree) NormRD= 0.0000030511790 SCF= 25 Eeigen=-8504.3562505348764 (Hartree) NormRD= 0.0000006098320 SCF= 26 Eeigen=-8504.3684878256227 (Hartree) NormRD= 0.0000000569271 SCF= 27 Eeigen=-8504.3725593440322 (Hartree) NormRD= 0.0000000023985 SCF= 28 Eeigen=-8504.3732793960116 (Hartree) NormRD= 0.0000000006501 SCF= 29 Eeigen=-8504.3734615196372 (Hartree) NormRD= 0.0000000003291 SCF= 30 Eeigen=-8504.3734453925244 (Hartree) NormRD= 0.0000000002248 SCF= 31 Eeigen=-8504.3734442390196 (Hartree) NormRD= 0.0000000002001 SCF= 32 Eeigen=-8504.3734441108754 (Hartree) NormRD= 0.0000000001950 SCF= 33 Eeigen=-8504.3734440826156 (Hartree) NormRD= 0.0000000001940 SCF= 34 Eeigen=-8504.3734440708449 (Hartree) NormRD= 0.0000000001936 SCF= 35 Eeigen=-8504.3734440433309 (Hartree) NormRD= 0.0000000001932 SCF= 36 Eeigen=-8504.3734440146436 (Hartree) NormRD= 0.0000000001928 SCF= 37 Eeigen=-8504.3734439947712 (Hartree) NormRD= 0.0000000001925 SCF= 38 Eeigen=-8504.3734439821583 (Hartree) NormRD= 0.0000000001921 SCF= 39 Eeigen=-8504.3734439796081 (Hartree) NormRD= 0.0000000001917 SCF= 40 Eeigen=-8504.3734439434866 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2213.9668881602756 n= 2 l= 0 -373.5070268436475 n= 2 l= 1 -329.7945070317483 n= 3 l= 0 -85.7762184622556 n= 3 l= 1 -72.6394830223937 n= 3 l= 2 -55.8870305080163 n= 4 l= 0 -16.6449993257500 n= 4 l= 1 -12.3297617635132 n= 4 l= 2 -6.4482065813302 n= 4 l= 3 -0.2098771590878 n= 5 l= 0 -2.0534294063026 n= 5 l= 1 -1.0626968242226 n= 5 l= 2 -0.0288982600402 n= 6 l= 0 -0.1303875696230 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8504.3734439434866 Ekin = 15135.5457235643207 EHart = 5515.0384247337579 Exc = -213.0925493889707 Eec = -34399.5824572646816 Etot = Ekin + EHart + Exc + Eec Etot = -13962.0908583555738 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.05254388690513 l mu 0 1 -0.14156425131363 l mu 0 2 0.31968701037806 l mu 0 3 1.02987066729498 l mu 0 4 1.98322323833460 l mu 1 0 -1.05863786360496 l mu 1 1 0.02697077049766 l mu 1 2 0.52863764126002 l mu 1 3 1.32416709813828 l mu 1 4 2.38286191142140 l mu 2 0 -0.02772073027037 l mu 2 1 0.31260656711908 l mu 2 2 0.91292906438523 l mu 2 3 1.77831896666437 l mu 2 4 2.88477928249467 l mu 3 0 -0.19042177446685 l mu 3 1 0.33402815677601 l mu 3 2 0.84095100205895 l mu 3 3 1.57070024623160 l mu 3 4 2.54005424523493 l mu 4 0 0.55636536476233 l mu 4 1 1.19897863086452 l mu 4 2 2.03628661716813 l mu 4 3 3.06830306349459 l mu 4 4 4.31705595872665 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5