*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb11.0 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 2.565 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 11.00000 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=-10152.9240896768933 (Hartree) NormRD=125334.1344702488132 SCF= 2 Eeigen=-9345.7059194126414 (Hartree) NormRD=127329.4384369272739 SCF= 3 Eeigen=-9347.4746576331800 (Hartree) NormRD=127060.7674722613738 SCF= 4 Eeigen=-9738.4706408582260 (Hartree) NormRD=32204.9859876464434 SCF= 5 Eeigen=-9921.9823381401293 (Hartree) NormRD=3760.1911352991283 SCF= 6 Eeigen=-9169.4605331910025 (Hartree) NormRD=465.8484455619887 SCF= 7 Eeigen=-7678.2442876141204 (Hartree) NormRD=1461.8406300225993 SCF= 8 Eeigen=-8174.2239305269641 (Hartree) NormRD=642.3096599518977 SCF= 9 Eeigen=-8567.2423436252684 (Hartree) NormRD= 94.1687809307548 SCF= 10 Eeigen=-8535.6900615173945 (Hartree) NormRD= 22.6521015545854 SCF= 11 Eeigen=-8501.7651211932935 (Hartree) NormRD= 3.7079238266976 SCF= 12 Eeigen=-8515.9643870452765 (Hartree) NormRD= 0.5098830169062 SCF= 13 Eeigen=-8492.9514795019604 (Hartree) NormRD= 59.7098526490741 SCF= 14 Eeigen=-8498.4664131946047 (Hartree) NormRD= 0.3104749051424 SCF= 15 Eeigen=-8498.7464917513898 (Hartree) NormRD= 0.2950247794245 SCF= 16 Eeigen=-8504.0912720921278 (Hartree) NormRD= 0.0790514214438 SCF= 17 Eeigen=-8507.3554527466222 (Hartree) NormRD= 0.0188692269531 SCF= 18 Eeigen=-8508.3112679938095 (Hartree) NormRD= 0.0072072603809 SCF= 19 Eeigen=-8508.1900675083762 (Hartree) NormRD= 0.0026529205061 SCF= 20 Eeigen=-8507.9766131825545 (Hartree) NormRD= 0.0004520505913 SCF= 21 Eeigen=-8508.1367759829409 (Hartree) NormRD= 0.0000563749605 SCF= 22 Eeigen=-8507.7997686566960 (Hartree) NormRD= 0.0001032684541 SCF= 23 Eeigen=-8508.0746379344273 (Hartree) NormRD= 0.0000039260207 SCF= 24 Eeigen=-8508.0253342641245 (Hartree) NormRD= 0.0000004929992 SCF= 25 Eeigen=-8508.0375524453157 (Hartree) NormRD= 0.0000001747023 SCF= 26 Eeigen=-8508.0318090488890 (Hartree) NormRD= 0.0000000530798 SCF= 27 Eeigen=-8508.0411269983688 (Hartree) NormRD= 0.0000000791736 SCF= 28 Eeigen=-8508.0332387890558 (Hartree) NormRD= 0.0000000056591 SCF= 29 Eeigen=-8508.0353880725797 (Hartree) NormRD= 0.0000000011198 SCF= 30 Eeigen=-8508.0344524051943 (Hartree) NormRD= 0.0000000004258 SCF= 31 Eeigen=-8508.0351322841398 (Hartree) NormRD= 0.0000000002452 SCF= 32 Eeigen=-8508.0348803365978 (Hartree) NormRD= 0.0000000000430 SCF= 33 Eeigen=-8508.0348680462594 (Hartree) NormRD= 0.0000000000370 SCF= 34 Eeigen=-8508.0348676354897 (Hartree) NormRD= 0.0000000007547 SCF= 35 Eeigen=-8508.0348659542051 (Hartree) NormRD= 0.0000000007507 SCF= 36 Eeigen=-8508.0348642762401 (Hartree) NormRD= 0.0000000007468 SCF= 37 Eeigen=-8508.0348626377872 (Hartree) NormRD= 0.0000000007429 SCF= 38 Eeigen=-8508.0348609733737 (Hartree) NormRD= 0.0000000007390 SCF= 39 Eeigen=-8508.0348593456583 (Hartree) NormRD= 0.0000000007351 SCF= 40 Eeigen=-8508.0348576931810 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2214.0622659784085 n= 2 l= 0 -373.5688092876960 n= 2 l= 1 -329.8530432007030 n= 3 l= 0 -85.8274970504920 n= 3 l= 1 -72.6943653512696 n= 3 l= 2 -55.9361301906566 n= 4 l= 0 -16.6944686086182 n= 4 l= 1 -12.3811153589119 n= 4 l= 2 -6.4987687649926 n= 4 l= 3 -0.2585955036525 n= 5 l= 0 -2.1035516644551 n= 5 l= 1 -1.1119841383475 n= 5 l= 2 -0.0740117610196 n= 6 l= 0 -0.1736349940753 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8508.0348576931810 Ekin = 15135.0768232577866 EHart = 5511.8348389283728 Exc = -213.0487385963783 Eec = -34396.4240200035856 Etot = Ekin + EHart + Exc + Eec Etot = -13962.5610964138050 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.10263385231152 l mu 0 1 -0.18360931373975 l mu 0 2 0.03462607137149 l mu 0 3 0.27977658087251 l mu 0 4 0.63113479724149 l mu 1 0 -1.10775728662700 l mu 1 1 -0.05224182031510 l mu 1 2 0.11772517059510 l mu 1 3 0.39480381096140 l mu 1 4 0.77708204425928 l mu 2 0 -0.07303002989683 l mu 2 1 0.07772681749977 l mu 2 2 0.29411589854389 l mu 2 3 0.60965420503537 l mu 2 4 1.02460199909064 l mu 3 0 -0.23843303944072 l mu 3 1 0.12245652517777 l mu 3 2 0.32515614316423 l mu 3 3 0.60927027164659 l mu 3 4 0.98091762073320 l mu 4 0 0.21269758492715 l mu 4 1 0.47582570451183 l mu 4 2 0.81563714962332 l mu 4 3 1.23766398909833 l mu 4 4 1.73970086739551 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5