*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 61 max.ocupied.N 6 total.electron 61.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 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 1.50000 local.origin.ratio 4.00000 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 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6781.4278800165239 (Hartree) NormRD=66392.6902403717977 SCF= 2 Eeigen=-6742.0514461035309 (Hartree) NormRD=67049.3208637693897 SCF= 3 Eeigen=-6742.8698777241425 (Hartree) NormRD=66906.7711360257381 SCF= 4 Eeigen=-6969.1640354234096 (Hartree) NormRD=22822.1850809229436 SCF= 5 Eeigen=-7029.1473383546709 (Hartree) NormRD=7286.9400850462562 SCF= 6 Eeigen=-6598.7687153425677 (Hartree) NormRD=2556.5787222827798 SCF= 7 Eeigen=-6249.5511593798319 (Hartree) NormRD=809.8904717384301 SCF= 8 Eeigen=-6247.9764781423883 (Hartree) NormRD=282.8473642026781 SCF= 9 Eeigen=-6216.1259178163564 (Hartree) NormRD=100.2537231614159 SCF= 10 Eeigen=-6213.8660227314140 (Hartree) NormRD= 34.9806352402077 SCF= 11 Eeigen=-6195.6412485963028 (Hartree) NormRD= 12.4848471554434 SCF= 12 Eeigen=-6196.3943930687683 (Hartree) NormRD= 4.3173375999516 SCF= 13 Eeigen=-6191.1676720295955 (Hartree) NormRD= 1.5157209299647 SCF= 14 Eeigen=-6191.1579882971882 (Hartree) NormRD= 0.5390651875401 SCF= 15 Eeigen=-6190.2373207695036 (Hartree) NormRD= 0.1906011958392 SCF= 16 Eeigen=-6190.0891753203014 (Hartree) NormRD= 0.0673855349963 SCF= 17 Eeigen=-6189.9024602631671 (Hartree) NormRD= 0.0238506963817 SCF= 18 Eeigen=-6189.8415097268289 (Hartree) NormRD= 0.0084444769488 SCF= 19 Eeigen=-6189.7968700167339 (Hartree) NormRD= 0.0029919510701 SCF= 20 Eeigen=-6189.7773002405866 (Hartree) NormRD= 0.0010605556810 SCF= 21 Eeigen=-6189.7654433181069 (Hartree) NormRD= 0.0003761360187 SCF= 22 Eeigen=-6189.7595521969943 (Hartree) NormRD= 0.0001334587298 SCF= 23 Eeigen=-6189.7562291040977 (Hartree) NormRD= 0.0000473733887 SCF= 24 Eeigen=-6189.7544925342772 (Hartree) NormRD= 0.0000168222586 SCF= 25 Eeigen=-6189.7535433189787 (Hartree) NormRD= 0.0000059756031 SCF= 26 Eeigen=-6189.7530402842467 (Hartree) NormRD= 0.0000021232900 SCF= 27 Eeigen=-6189.7527704785825 (Hartree) NormRD= 0.0000007546606 SCF= 28 Eeigen=-6189.7526284995847 (Hartree) NormRD= 0.0000002682838 SCF= 29 Eeigen=-6189.7525556931350 (Hartree) NormRD= 0.0000000953945 SCF= 30 Eeigen=-6189.7525157018144 (Hartree) NormRD= 0.0000000339254 SCF= 31 Eeigen=-6189.7524971888934 (Hartree) NormRD= 0.0000000120668 SCF= 32 Eeigen=-6189.7524877593532 (Hartree) NormRD= 0.0000000042925 SCF= 33 Eeigen=-6189.7524836353950 (Hartree) NormRD= 0.0000000015271 SCF= 34 Eeigen=-6189.7524819081209 (Hartree) NormRD= 0.0000000005433 SCF= 35 Eeigen=-6189.7524813838963 (Hartree) NormRD= 0.0000000001933 SCF= 36 Eeigen=-6189.7524813716345 (Hartree) NormRD= 0.0000000001179 SCF= 37 Eeigen=-6189.7524813803511 (Hartree) NormRD= 0.0000000001081 SCF= 38 Eeigen=-6189.7524813815289 (Hartree) NormRD= 0.0000000001070 SCF= 39 Eeigen=-6189.7524813817472 (Hartree) NormRD= 0.0000000001068 SCF= 40 Eeigen=-6189.7524813820128 (Hartree) NormRD= 0.0000000001066 SCF= 41 Eeigen=-6189.7524813822456 (Hartree) NormRD= 0.0000000001064 SCF= 42 Eeigen=-6189.7524813824930 (Hartree) NormRD= 0.0000000001061 SCF= 43 Eeigen=-6189.7524813827258 (Hartree) NormRD= 0.0000000001059 SCF= 44 Eeigen=-6189.7524813829814 (Hartree) NormRD= 0.0000000001057 SCF= 45 Eeigen=-6189.7524813832260 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1648.0019212099860 n= 2 l= 0 -268.1894735145823 n= 2 l= 1 -240.1514742258296 n= 3 l= 0 -58.4584631970673 n= 3 l= 1 -49.6884798524017 n= 3 l= 2 -37.2087800645660 n= 4 l= 0 -11.5914073958536 n= 4 l= 1 -8.7105846932715 n= 4 l= 2 -4.5196977779841 n= 4 l= 3 -0.0673319588237 n= 5 l= 0 -1.5307524155030 n= 5 l= 1 -0.8376251034290 n= 6 l= 0 -0.1290122240149 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6189.7524813832260 Ekin = 10692.4683546603883 EHart = 3893.2453690741518 Exc = -222.0795859507127 Eec = -24374.0524653183638 Etot = Ekin + EHart + Exc + Eec Etot = -10010.4183275345367 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.52887441443868 l mu 0 1 -0.12961030160745 l mu 0 2 0.10622898706225 l mu 0 3 0.44012511930048 l mu 0 4 0.90853144181423 l mu 1 0 -0.83554974744046 l mu 1 1 -0.03119008418487 l mu 1 2 0.19769114358412 l mu 1 3 0.55856135555642 l mu 1 4 1.04890502199483 l mu 2 0 -0.06644236773041 l mu 2 1 0.11506311002706 l mu 2 2 0.39284860031435 l mu 2 3 0.79673157173661 l mu 2 4 1.31976465443165 l mu 3 0 -0.05626222833869 l mu 3 1 0.15184685473868 l mu 3 2 0.40108771906927 l mu 3 3 0.75875270035632 l mu 3 4 1.23101530390864 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5