*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 3.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3289.6789924328650 (Hartree) NormRD=13702.0350144152999 SCF= 2 Eeigen=-2806.0464398432273 (Hartree) NormRD=13017.6197410524437 SCF= 3 Eeigen=-2800.9908684861020 (Hartree) NormRD=12485.3334986149712 SCF= 4 Eeigen=-2804.2913183320807 (Hartree) NormRD=4246.9787080908527 SCF= 5 Eeigen=-2561.7653720189387 (Hartree) NormRD=1316.9547287147161 SCF= 6 Eeigen=-2474.2165179892158 (Hartree) NormRD=450.7424653075518 SCF= 7 Eeigen=-2442.5226688238176 (Hartree) NormRD=154.3946515859345 SCF= 8 Eeigen=-2432.3239434451789 (Hartree) NormRD= 53.0108401493400 SCF= 9 Eeigen=-2428.8161446308650 (Hartree) NormRD= 18.2838524828601 SCF= 10 Eeigen=-2427.0727387693423 (Hartree) NormRD= 6.3403552388088 SCF= 11 Eeigen=-2425.9510893011479 (Hartree) NormRD= 2.2091448341031 SCF= 12 Eeigen=-2425.2121840161676 (Hartree) NormRD= 0.7726866635227 SCF= 13 Eeigen=-2424.7398441983732 (Hartree) NormRD= 0.2710596701886 SCF= 14 Eeigen=-2424.4450135375550 (Hartree) NormRD= 0.0953223096640 SCF= 15 Eeigen=-2424.2641794593505 (Hartree) NormRD= 0.0335899053328 SCF= 16 Eeigen=-2424.1544029105535 (Hartree) NormRD= 0.0118566254127 SCF= 17 Eeigen=-2424.0883270438349 (Hartree) NormRD= 0.0041910178588 SCF= 18 Eeigen=-2424.0486142856712 (Hartree) NormRD= 0.0014832713937 SCF= 19 Eeigen=-2424.0245760473213 (Hartree) NormRD= 0.0005266440266 SCF= 20 Eeigen=-2424.0105262184429 (Hartree) NormRD= 0.0001866779196 SCF= 21 Eeigen=-2424.0021305387077 (Hartree) NormRD= 0.0000662140669 SCF= 22 Eeigen=-2423.9971255443206 (Hartree) NormRD= 0.0000234981412 SCF= 23 Eeigen=-2423.9941580223417 (Hartree) NormRD= 0.0000083424709 SCF= 24 Eeigen=-2423.9923968644621 (Hartree) NormRD= 0.0000029627284 SCF= 25 Eeigen=-2423.9913530819235 (Hartree) NormRD= 0.0000010524238 SCF= 26 Eeigen=-2423.9907351851243 (Hartree) NormRD= 0.0000003739062 SCF= 27 Eeigen=-2423.9903698199146 (Hartree) NormRD= 0.0000001328628 SCF= 28 Eeigen=-2423.9901640867743 (Hartree) NormRD= 0.0000000472115 SCF= 29 Eeigen=-2423.9900265293672 (Hartree) NormRD= 0.0000000167749 SCF= 30 Eeigen=-2423.9899519200872 (Hartree) NormRD= 0.0000000059613 SCF= 31 Eeigen=-2423.9899077024224 (Hartree) NormRD= 0.0000000021184 SCF= 32 Eeigen=-2423.9898816831897 (Hartree) NormRD= 0.0000000007528 SCF= 33 Eeigen=-2423.9898663939553 (Hartree) NormRD= 0.0000000002675 SCF= 34 Eeigen=-2423.9898596415478 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2423.9898583985441 (Hartree) NormRD= 0.0000000001093 SCF= 36 Eeigen=-2423.9898582509595 (Hartree) NormRD= 0.0000000001070 SCF= 37 Eeigen=-2423.9898582349992 (Hartree) NormRD= 0.0000000001068 SCF= 38 Eeigen=-2423.9898582210294 (Hartree) NormRD= 0.0000000001066 SCF= 39 Eeigen=-2423.9898582070637 (Hartree) NormRD= 0.0000000001064 SCF= 40 Eeigen=-2423.9898581931247 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.9426821784230 n= 2 l= 0 -102.7075020849086 n= 2 l= 1 -91.9394040514062 n= 3 l= 0 -17.4304205388709 n= 3 l= 1 -13.9251471780818 n= 3 l= 2 -8.0880194395469 n= 4 l= 0 -2.3332379830978 n= 4 l= 1 -1.3954588905488 n= 4 l= 2 -0.1183679168748 n= 5 l= 0 -0.1300779224607 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2423.9898581931247 Ekin = 4173.3111177677765 EHart = 1660.9642753859398 Exc = -119.4272317938957 Eec = -9760.9168016246458 Etot = Ekin + EHart + Exc + Eec Etot = -4046.0686402648253 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.33089437148843 l mu 0 1 -0.13178897079102 l mu 0 2 0.32553100653231 l mu 0 3 1.04399493022622 l mu 0 4 2.03018078726266 l mu 1 0 -1.39237152161215 l mu 1 1 0.01792382233735 l mu 1 2 0.48710070621140 l mu 1 3 1.24348642679435 l mu 1 4 2.26137724286724 l mu 2 0 -0.11644569292805 l mu 2 1 0.26068035827648 l mu 2 2 0.82368497125405 l mu 2 3 1.63845038551115 l mu 2 4 2.69404001289662 l mu 3 0 0.35396029692229 l mu 3 1 0.82176098827376 l mu 3 2 1.43411453628100 l mu 3 3 2.24434621285840 l mu 3 4 3.28730062284974 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5