*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm9.0 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 2.398 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 1.50000 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 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=-6781.3772939458395 (Hartree) NormRD=66392.6568447169702 SCF= 2 Eeigen=-6741.9808730582199 (Hartree) NormRD=67049.7860076975630 SCF= 3 Eeigen=-6742.7993190315601 (Hartree) NormRD=66907.2757169780234 SCF= 4 Eeigen=-6969.0938883839699 (Hartree) NormRD=22820.9687647749233 SCF= 5 Eeigen=-7029.0212884252151 (Hartree) NormRD=7286.7741774305123 SCF= 6 Eeigen=-6598.5752559447619 (Hartree) NormRD=2557.1235114716637 SCF= 7 Eeigen=-6249.4313152661898 (Hartree) NormRD=810.0251652294980 SCF= 8 Eeigen=-6247.9730507802951 (Hartree) NormRD=282.8899694598000 SCF= 9 Eeigen=-6215.9244407281112 (Hartree) NormRD=100.2083982936823 SCF= 10 Eeigen=-6213.0297186968855 (Hartree) NormRD= 34.9787705004648 SCF= 11 Eeigen=-6194.6789353534386 (Hartree) NormRD= 12.2302046802206 SCF= 12 Eeigen=-6194.2912835432535 (Hartree) NormRD= 4.3630894472303 SCF= 13 Eeigen=-6190.9788499175665 (Hartree) NormRD= 1.5409156152972 SCF= 14 Eeigen=-6190.4570545366714 (Hartree) NormRD= 0.5437366075033 SCF= 15 Eeigen=-6189.7821338780232 (Hartree) NormRD= 0.1921814760129 SCF= 16 Eeigen=-6189.5559953262600 (Hartree) NormRD= 0.0679387151334 SCF= 17 Eeigen=-6189.3901314215991 (Hartree) NormRD= 0.0240395498356 SCF= 18 Eeigen=-6189.3152087877015 (Hartree) NormRD= 0.0085103256853 SCF= 19 Eeigen=-6189.2695220555761 (Hartree) NormRD= 0.0030147743347 SCF= 20 Eeigen=-6189.2461503048062 (Hartree) NormRD= 0.0010685326294 SCF= 21 Eeigen=-6189.2327654164956 (Hartree) NormRD= 0.0003789236108 SCF= 22 Eeigen=-6189.2255586064257 (Hartree) NormRD= 0.0001344361778 SCF= 23 Eeigen=-6189.2215127777399 (Hartree) NormRD= 0.0000477164763 SCF= 24 Eeigen=-6189.2192901539411 (Hartree) NormRD= 0.0000169428839 SCF= 25 Eeigen=-6189.2180507001840 (Hartree) NormRD= 0.0000060180605 SCF= 26 Eeigen=-6189.2173659115933 (Hartree) NormRD= 0.0000021382292 SCF= 27 Eeigen=-6189.2169896760815 (Hartree) NormRD= 0.0000007599303 SCF= 28 Eeigen=-6189.2167807743808 (Hartree) NormRD= 0.0000002701515 SCF= 29 Eeigen=-6189.2166629751555 (Hartree) NormRD= 0.0000000960540 SCF= 30 Eeigen=-6189.2165995619034 (Hartree) NormRD= 0.0000000341586 SCF= 31 Eeigen=-6189.2165644158176 (Hartree) NormRD= 0.0000000121492 SCF= 32 Eeigen=-6189.2165458967502 (Hartree) NormRD= 0.0000000043207 SCF= 33 Eeigen=-6189.2165396353657 (Hartree) NormRD= 0.0000000015372 SCF= 34 Eeigen=-6189.2165351152435 (Hartree) NormRD= 0.0000000005469 SCF= 35 Eeigen=-6189.2165333574767 (Hartree) NormRD= 0.0000000001946 SCF= 36 Eeigen=-6189.2165328399487 (Hartree) NormRD= 0.0000000001182 SCF= 37 Eeigen=-6189.2165327742514 (Hartree) NormRD= 0.0000000001083 SCF= 38 Eeigen=-6189.2165327670236 (Hartree) NormRD= 0.0000000001072 SCF= 39 Eeigen=-6189.2165327655894 (Hartree) NormRD= 0.0000000001069 SCF= 40 Eeigen=-6189.2165327641478 (Hartree) NormRD= 0.0000000001067 SCF= 41 Eeigen=-6189.2165327627481 (Hartree) NormRD= 0.0000000001065 SCF= 42 Eeigen=-6189.2165327613029 (Hartree) NormRD= 0.0000000001063 SCF= 43 Eeigen=-6189.2165327599132 (Hartree) NormRD= 0.0000000001061 SCF= 44 Eeigen=-6189.2165327584671 (Hartree) NormRD= 0.0000000001059 SCF= 45 Eeigen=-6189.2165327570601 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1647.9849474164398 n= 2 l= 0 -268.1791262569233 n= 2 l= 1 -240.1416433686070 n= 3 l= 0 -58.4499987108597 n= 3 l= 1 -49.6793455070409 n= 3 l= 2 -37.2007136652549 n= 4 l= 0 -11.5832736977429 n= 4 l= 1 -8.7021206106151 n= 4 l= 2 -4.5113923546229 n= 4 l= 3 -0.0593754812710 n= 5 l= 0 -1.5225634230565 n= 5 l= 1 -0.8295296957867 n= 6 l= 0 -0.1214705247923 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6189.2165327570601 Ekin = 10692.5504448697320 EHart = 3893.6977612836199 Exc = -222.0866999513714 Eec = -24374.4942166119690 Etot = Ekin + EHart + Exc + Eec Etot = -10010.3327104099881 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.52070080870307 l mu 0 1 -0.12208887221515 l mu 0 2 0.16442094019187 l mu 0 3 0.59600162204754 l mu 0 4 1.19240469773262 l mu 1 0 -0.82747475305728 l mu 1 1 -0.01691398916922 l mu 1 2 0.27688121386033 l mu 1 3 0.73957387884387 l mu 1 4 1.36097646701932 l mu 2 0 -0.05898273016815 l mu 2 1 0.15768010873504 l mu 2 2 0.51275550317594 l mu 2 3 1.02334841787206 l mu 2 4 1.68055986368850 l mu 3 0 -0.04837320786359 l mu 3 1 0.19023678869700 l mu 3 2 0.50259591695566 l mu 3 3 0.95066918096409 l mu 3 4 1.54647759983686 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5