*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO 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 2.197 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 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10390.8355118693325 (Hartree) NormRD=135621.6417259025038 SCF= 2 Eeigen=-9469.8188007296358 (Hartree) NormRD=125569.8615176264429 SCF= 3 Eeigen=-9466.4430136451447 (Hartree) NormRD=121979.2690310982143 SCF= 4 Eeigen=-9686.4543724965497 (Hartree) NormRD=40916.7044009990932 SCF= 5 Eeigen=-8854.4304288265830 (Hartree) NormRD=12920.3932910127041 SCF= 6 Eeigen=-8641.6863576060623 (Hartree) NormRD=4366.7013743710695 SCF= 7 Eeigen=-8608.9730360892663 (Hartree) NormRD=1482.7422765830015 SCF= 8 Eeigen=-8605.9001037275284 (Hartree) NormRD=508.6203957250095 SCF= 9 Eeigen=-8600.6005400427512 (Hartree) NormRD=176.2413619200769 SCF= 10 Eeigen=-8599.4696327839993 (Hartree) NormRD= 61.5084731044523 SCF= 11 Eeigen=-8596.7814732021652 (Hartree) NormRD= 21.5769903722343 SCF= 12 Eeigen=-8596.4248232718564 (Hartree) NormRD= 7.6004331401922 SCF= 13 Eeigen=-8594.8746080218680 (Hartree) NormRD= 2.6834905471780 SCF= 14 Eeigen=-8595.0115349969328 (Hartree) NormRD= 0.9505575421838 SCF= 15 Eeigen=-8594.0773056277030 (Hartree) NormRD= 0.3367235191038 SCF= 16 Eeigen=-8594.4057786779322 (Hartree) NormRD= 0.1198189505981 SCF= 17 Eeigen=-8593.7878874821799 (Hartree) NormRD= 0.0425337599498 SCF= 18 Eeigen=-8594.1481361631886 (Hartree) NormRD= 0.0152420645354 SCF= 19 Eeigen=-8593.7017645952747 (Hartree) NormRD= 0.0054357504361 SCF= 20 Eeigen=-8594.0318025292709 (Hartree) NormRD= 0.0019896835529 SCF= 21 Eeigen=-8593.6894983434522 (Hartree) NormRD= 0.0007285922212 SCF= 22 Eeigen=-8593.9722835239845 (Hartree) NormRD= 0.0002891517843 SCF= 23 Eeigen=-8593.7008756908053 (Hartree) NormRD= 0.0001199432992 SCF= 24 Eeigen=-8593.9367701859956 (Hartree) NormRD= 0.0000605256372 SCF= 25 Eeigen=-8593.7179811492351 (Hartree) NormRD= 0.0000339189106 SCF= 26 Eeigen=-8593.9124166599468 (Hartree) NormRD= 0.0000233675584 SCF= 27 Eeigen=-8593.7347271265990 (Hartree) NormRD= 0.0000168865879 SCF= 28 Eeigen=-8593.8941661348981 (Hartree) NormRD= 0.0000133686460 SCF= 29 Eeigen=-8593.7493791138277 (Hartree) NormRD= 0.0000105712727 SCF= 30 Eeigen=-8593.8798325553034 (Hartree) NormRD= 0.0000086193568 SCF= 31 Eeigen=-8593.7616862004488 (Hartree) NormRD= 0.0000069755004 SCF= 32 Eeigen=-8593.8683233353695 (Hartree) NormRD= 0.0000057075656 SCF= 33 Eeigen=-8593.7718564513962 (Hartree) NormRD= 0.0000046476938 SCF= 34 Eeigen=-8593.8589914767908 (Hartree) NormRD= 0.0000038012559 SCF= 35 Eeigen=-8593.7802113406869 (Hartree) NormRD= 0.0000031011753 SCF= 36 Eeigen=-8593.8513935932842 (Hartree) NormRD= 0.0000025347938 SCF= 37 Eeigen=-8593.7870480602942 (Hartree) NormRD= 0.0000020694322 SCF= 38 Eeigen=-8593.8451945910110 (Hartree) NormRD= 0.0000016909089 SCF= 39 Eeigen=-8593.7926368326807 (Hartree) NormRD= 0.0000013808778 SCF= 40 Eeigen=-8593.8401338959939 (Hartree) NormRD= 0.0000011281158 SCF= 41 Eeigen=-8593.7972035674338 (Hartree) NormRD= 0.0000009213835 SCF= 42 Eeigen=-8593.8360010534398 (Hartree) NormRD= 0.0000007509010 SCF= 43 Eeigen=-8593.8010894483414 (Hartree) NormRD= 0.0000006090470 SCF= 44 Eeigen=-8593.8326683969899 (Hartree) NormRD= 0.0000004985414 SCF= 45 Eeigen=-8593.8041397891193 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2237.1815223730327 n= 2 l= 0 -379.4367847458598 n= 2 l= 1 -335.8602926282374 n= 3 l= 0 -85.4754587454354 n= 3 l= 1 -72.3567029982235 n= 3 l= 2 -55.6160495021328 n= 4 l= 0 -16.7409734271216 n= 4 l= 1 -12.4216744019744 n= 4 l= 2 -6.5234407226343 n= 4 l= 3 -0.0604370224422 n= 5 l= 0 -1.9708676026642 n= 5 l= 1 -0.9842888424036 n= 6 l= 0 -0.1070761069983 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8593.8041397891193 Ekin = 15315.1824195494100 EHart = 5535.5006109658971 Exc = -284.9299055566012 Eec = -34601.8623489263482 Etot = Ekin + EHart + Exc + Eec Etot = -14036.1092239676418 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.96988474573343 l mu 0 1 -0.11242588087998 l mu 0 2 0.35263529533507 l mu 0 3 1.08345423835250 l mu 0 4 2.06401134770998 l mu 1 0 -0.98234640882721 l mu 1 1 0.04344188507554 l mu 1 2 0.55276077751933 l mu 1 3 1.34565701278867 l mu 1 4 2.39194116272286 l mu 2 0 0.01500259759608 l mu 2 1 0.34115509321806 l mu 2 2 0.94674933067076 l mu 2 3 1.80906958616976 l mu 2 4 2.91219538428633 l mu 3 0 -0.04328277490783 l mu 3 1 0.35062652345377 l mu 3 2 0.89628676096754 l mu 3 3 1.68933684150761 l mu 3 4 2.75445437688288 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5