*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb8.0 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 2.303 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 8.00000 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=-10152.7080504195637 (Hartree) NormRD=125327.8954200517474 SCF= 2 Eeigen=-9345.4392933881372 (Hartree) NormRD=127331.8022688658675 SCF= 3 Eeigen=-9347.2075037632931 (Hartree) NormRD=127063.0175803520833 SCF= 4 Eeigen=-9738.0476208154905 (Hartree) NormRD=32226.0555391059497 SCF= 5 Eeigen=-9921.4801616293043 (Hartree) NormRD=3764.2794944319498 SCF= 6 Eeigen=-9169.5966488295307 (Hartree) NormRD=466.8419549970691 SCF= 7 Eeigen=-7675.2882644861738 (Hartree) NormRD=1454.2626992052835 SCF= 8 Eeigen=-8148.3899615931268 (Hartree) NormRD=632.9793593603430 SCF= 9 Eeigen=-8536.2622464911801 (Hartree) NormRD= 95.9416175665299 SCF= 10 Eeigen=-8524.1964405808430 (Hartree) NormRD= 22.1919156255331 SCF= 11 Eeigen=-8499.5319823619702 (Hartree) NormRD= 3.7398184999077 SCF= 12 Eeigen=-8512.1286371882397 (Hartree) NormRD= 0.4661473492363 SCF= 13 Eeigen=-8494.6424503192266 (Hartree) NormRD= 0.7756301515234 SCF= 14 Eeigen=-8513.7080495139344 (Hartree) NormRD= 0.1346052015651 SCF= 15 Eeigen=-8503.8809670889314 (Hartree) NormRD= 0.0192623259146 SCF= 16 Eeigen=-8507.7939181513048 (Hartree) NormRD= 0.0079374311668 SCF= 17 Eeigen=-8503.6352025990527 (Hartree) NormRD= 0.0136336143123 SCF= 18 Eeigen=-8506.2633800950571 (Hartree) NormRD= 0.0001884092422 SCF= 19 Eeigen=-8506.2152192842386 (Hartree) NormRD= 0.0001046865960 SCF= 20 Eeigen=-8506.2110719663633 (Hartree) NormRD= 0.0000201047636 SCF= 21 Eeigen=-8506.2073451945180 (Hartree) NormRD= 0.0000018901190 SCF= 22 Eeigen=-8506.2127544626856 (Hartree) NormRD= 0.0000001323356 SCF= 23 Eeigen=-8506.2009106276164 (Hartree) NormRD= 0.0000001390234 SCF= 24 Eeigen=-8506.2145877963248 (Hartree) NormRD= 0.0000000550713 SCF= 25 Eeigen=-8506.2004739957320 (Hartree) NormRD= 0.0000001531685 SCF= 26 Eeigen=-8506.2068239817781 (Hartree) NormRD= 0.0000000127099 SCF= 27 Eeigen=-8506.2088160857820 (Hartree) NormRD= 0.0000000006522 SCF= 28 Eeigen=-8506.2092575904680 (Hartree) NormRD= 0.0000000000659 SCF= 29 Eeigen=-8506.2093013095673 (Hartree) NormRD= 0.0000000000418 SCF= 30 Eeigen=-8506.2093025742524 (Hartree) NormRD= 0.0000000000395 SCF= 31 Eeigen=-8506.2093026802941 (Hartree) NormRD= 0.0000000000394 SCF= 32 Eeigen=-8506.2093027940646 (Hartree) NormRD= 0.0000000000394 SCF= 33 Eeigen=-8506.2093028492836 (Hartree) NormRD= 0.0000000000393 SCF= 34 Eeigen=-8506.2093029466669 (Hartree) NormRD= 0.0000000000392 SCF= 35 Eeigen=-8506.2093030369306 (Hartree) NormRD= 0.0000000000391 SCF= 36 Eeigen=-8506.2093031485911 (Hartree) NormRD= 0.0000000000390 SCF= 37 Eeigen=-8506.2093032389930 (Hartree) NormRD= 0.0000000000389 SCF= 38 Eeigen=-8506.2093033038418 (Hartree) NormRD= 0.0000000000388 SCF= 39 Eeigen=-8506.2093033633955 (Hartree) NormRD= 0.0000000000387 SCF= 40 Eeigen=-8506.2093034610953 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2214.0057342910022 n= 2 l= 0 -373.5360982355892 n= 2 l= 1 -329.8226605005508 n= 3 l= 0 -85.8020438474281 n= 3 l= 1 -72.6663450071969 n= 3 l= 2 -55.9122626629262 n= 4 l= 0 -16.6703949054823 n= 4 l= 1 -12.3557218273424 n= 4 l= 2 -6.4739741963192 n= 4 l= 3 -0.2350862595633 n= 5 l= 0 -2.0791623328105 n= 5 l= 1 -1.0878500597266 n= 5 l= 2 -0.0524598921175 n= 6 l= 0 -0.1543929044199 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8506.2093034610953 Ekin = 15135.3422563372987 EHart = 5513.3445148710152 Exc = -213.0680154580227 Eec = -34397.8575909681967 Etot = Ekin + EHart + Exc + Eec Etot = -13962.2388352179041 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.07826738842973 l mu 0 1 -0.16479923124203 l mu 0 2 0.18517469696130 l mu 0 3 0.70562735239740 l mu 0 4 1.42180596203870 l mu 1 0 -1.08373781135878 l mu 1 1 -0.01435047754964 l mu 1 2 0.34363269977508 l mu 1 3 0.92639621176367 l mu 1 4 1.71047830315481 l mu 2 0 -0.05139164579790 l mu 2 1 0.20810418194290 l mu 2 2 0.64951115658459 l mu 2 3 1.29262915039672 l mu 2 4 2.12098999691276 l mu 3 0 -0.21542142061581 l mu 3 1 0.24700975303869 l mu 3 2 0.63005397491630 l mu 3 3 1.18145146374995 l mu 3 4 1.90546316726129 l mu 4 0 0.41742635305532 l mu 4 1 0.90967519822199 l mu 4 2 1.55340737360631 l mu 4 3 2.34385732392715 l mu 4 4 3.29039474278808 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5