*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 3.90000 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 9.00000 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=-7669.1654192621836 (Hartree) NormRD=83383.0643844583392 SCF= 2 Eeigen=-7573.2867547193073 (Hartree) NormRD=83270.0384844622749 SCF= 3 Eeigen=-7840.6357532686434 (Hartree) NormRD=27884.8347194869202 SCF= 4 Eeigen=-7581.9510847666024 (Hartree) NormRD=9236.2860920583626 SCF= 5 Eeigen=-6963.6488876348221 (Hartree) NormRD=2951.3871737676641 SCF= 6 Eeigen=-7029.6518098774122 (Hartree) NormRD=1007.6933294461279 SCF= 7 Eeigen=-6984.0119885386184 (Hartree) NormRD=351.0563083151597 SCF= 8 Eeigen=-6972.3988546499413 (Hartree) NormRD=122.4346537738509 SCF= 9 Eeigen=-6965.2841883420160 (Hartree) NormRD= 42.8549820124683 SCF= 10 Eeigen=-6961.9212479770322 (Hartree) NormRD= 15.0391481340003 SCF= 11 Eeigen=-6960.1872839496555 (Hartree) NormRD= 5.2896625106455 SCF= 12 Eeigen=-6959.2986745925746 (Hartree) NormRD= 1.8637869020646 SCF= 13 Eeigen=-6958.8246281098682 (Hartree) NormRD= 0.6577370141399 SCF= 14 Eeigen=-6958.5644737014172 (Hartree) NormRD= 0.2324273398235 SCF= 15 Eeigen=-6958.4191516047540 (Hartree) NormRD= 0.0822291334380 SCF= 16 Eeigen=-6958.3361661596191 (Hartree) NormRD= 0.0291206979124 SCF= 17 Eeigen=-6958.2882589940991 (Hartree) NormRD= 0.0103218500169 SCF= 18 Eeigen=-6958.2603103752481 (Hartree) NormRD= 0.0036613587033 SCF= 19 Eeigen=-6958.2439198072007 (Hartree) NormRD= 0.0012996052474 SCF= 20 Eeigen=-6958.2342916088046 (Hartree) NormRD= 0.0004615572092 SCF= 21 Eeigen=-6958.2285890999965 (Hartree) NormRD= 0.0001640020826 SCF= 22 Eeigen=-6958.2252229261467 (Hartree) NormRD= 0.0000582978131 SCF= 23 Eeigen=-6958.2232291682867 (Hartree) NormRD= 0.0000207303722 SCF= 24 Eeigen=-6958.2220533349127 (Hartree) NormRD= 0.0000073737854 SCF= 25 Eeigen=-6958.2213593881315 (Hartree) NormRD= 0.0000026235034 SCF= 26 Eeigen=-6958.2209506596810 (Hartree) NormRD= 0.0000009336037 SCF= 27 Eeigen=-6958.2207103332603 (Hartree) NormRD= 0.0000003322908 SCF= 28 Eeigen=-6958.2205731734402 (Hartree) NormRD= 0.0000001182870 SCF= 29 Eeigen=-6958.2204912452125 (Hartree) NormRD= 0.0000000421114 SCF= 30 Eeigen=-6958.2204397799878 (Hartree) NormRD= 0.0000000149932 SCF= 31 Eeigen=-6958.2204114086608 (Hartree) NormRD= 0.0000000053386 SCF= 32 Eeigen=-6958.2203947726457 (Hartree) NormRD= 0.0000000019010 SCF= 33 Eeigen=-6958.2203852321336 (Hartree) NormRD= 0.0000000006769 SCF= 34 Eeigen=-6958.2203797475704 (Hartree) NormRD= 0.0000000002411 SCF= 35 Eeigen=-6958.2203776259848 (Hartree) NormRD= 0.0000000001274 SCF= 36 Eeigen=-6958.2203772637440 (Hartree) NormRD= 0.0000000001112 SCF= 37 Eeigen=-6958.2203772208622 (Hartree) NormRD= 0.0000000001093 SCF= 38 Eeigen=-6958.2203772157345 (Hartree) NormRD= 0.0000000001091 SCF= 39 Eeigen=-6958.2203772106704 (Hartree) NormRD= 0.0000000001089 SCF= 40 Eeigen=-6958.2203772055236 (Hartree) NormRD= 0.0000000001087 SCF= 41 Eeigen=-6958.2203772004432 (Hartree) NormRD= 0.0000000001085 SCF= 42 Eeigen=-6958.2203771953755 (Hartree) NormRD= 0.0000000001082 SCF= 43 Eeigen=-6958.2203771903014 (Hartree) NormRD= 0.0000000001080 SCF= 44 Eeigen=-6958.2203771852019 (Hartree) NormRD= 0.0000000001078 SCF= 45 Eeigen=-6958.2203771801260 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1832.9025796131500 n= 2 l= 0 -302.9288402188477 n= 2 l= 1 -270.4244730678118 n= 3 l= 0 -67.1266049273194 n= 3 l= 1 -57.0877576311331 n= 3 l= 2 -43.2899928234856 n= 4 l= 0 -13.4775659076088 n= 4 l= 1 -10.1633978956961 n= 4 l= 2 -5.4305613361780 n= 4 l= 3 -0.2966377300043 n= 5 l= 0 -1.8105504166907 n= 5 l= 1 -1.0014913985127 n= 5 l= 2 -0.0903138016409 n= 6 l= 0 -0.1465277728317 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6958.2203771801260 Ekin = 12106.2946790047336 EHart = 4378.4058015659803 Exc = -241.5543502294274 Eec = -27500.7937279277576 Etot = Ekin + EHart + Exc + Eec Etot = -11257.6475975864705 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.80902560174498 l mu 0 1 -0.14838737704797 l mu 0 2 0.14133216785854 l mu 0 3 0.55796873334803 l mu 0 4 1.13938947328599 l mu 1 0 -0.99953908448430 l mu 1 1 -0.02912752229325 l mu 1 2 0.25423088525343 l mu 1 3 0.70394525218570 l mu 1 4 1.31285341207486 l mu 2 0 -0.08889649412061 l mu 2 1 0.14431912552768 l mu 2 2 0.48929636250301 l mu 2 3 0.99000384950119 l mu 2 4 1.63706063150611 l mu 3 0 -0.28133792574436 l mu 3 1 0.19111193284088 l mu 3 2 0.49526483407472 l mu 3 3 0.93879393323586 l mu 3 4 1.53282367353293 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5