*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo7.5 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 2.251 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 7.50000 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=-3289.6856265982838 (Hartree) NormRD=13703.4044783639001 SCF= 2 Eeigen=-2806.0578949252581 (Hartree) NormRD=13017.5918539608738 SCF= 3 Eeigen=-2801.0145825262894 (Hartree) NormRD=12486.3269958474139 SCF= 4 Eeigen=-2804.4343313206900 (Hartree) NormRD=4246.7734594150033 SCF= 5 Eeigen=-2561.6686843182292 (Hartree) NormRD=1317.1553069721481 SCF= 6 Eeigen=-2474.1963846052276 (Hartree) NormRD=450.8021172261771 SCF= 7 Eeigen=-2442.5288013324935 (Hartree) NormRD=154.4117744483106 SCF= 8 Eeigen=-2432.3636441912831 (Hartree) NormRD= 53.0148114495094 SCF= 9 Eeigen=-2428.9376899650993 (Hartree) NormRD= 18.2840297079583 SCF= 10 Eeigen=-2427.2927818244084 (Hartree) NormRD= 6.3399422493848 SCF= 11 Eeigen=-2426.2443763049669 (Hartree) NormRD= 2.2088930367060 SCF= 12 Eeigen=-2425.5530869488848 (Hartree) NormRD= 0.7725726060832 SCF= 13 Eeigen=-2425.1105729736200 (Hartree) NormRD= 0.2710107408876 SCF= 14 Eeigen=-2424.8347379230254 (Hartree) NormRD= 0.0953045085672 SCF= 15 Eeigen=-2424.6653654605102 (Hartree) NormRD= 0.0335829875429 SCF= 16 Eeigen=-2424.5629115598913 (Hartree) NormRD= 0.0118538420646 SCF= 17 Eeigen=-2424.5013256067700 (Hartree) NormRD= 0.0041899529719 SCF= 18 Eeigen=-2424.4644839886146 (Hartree) NormRD= 0.0014827389561 SCF= 19 Eeigen=-2424.4425267654578 (Hartree) NormRD= 0.0005252147015 SCF= 20 Eeigen=-2424.4294599832610 (Hartree) NormRD= 0.0001861867740 SCF= 21 Eeigen=-2424.4217183611327 (Hartree) NormRD= 0.0000660444865 SCF= 22 Eeigen=-2424.4171293518452 (Hartree) NormRD= 0.0000234392393 SCF= 23 Eeigen=-2424.4144139028267 (Hartree) NormRD= 0.0000083219013 SCF= 24 Eeigen=-2424.4128091697130 (Hartree) NormRD= 0.0000029555198 SCF= 25 Eeigen=-2424.4118620399154 (Hartree) NormRD= 0.0000010498890 SCF= 26 Eeigen=-2424.4112827895910 (Hartree) NormRD= 0.0000003730003 SCF= 27 Eeigen=-2424.4109545228080 (Hartree) NormRD= 0.0000001325446 SCF= 28 Eeigen=-2424.4107801052155 (Hartree) NormRD= 0.0000000471032 SCF= 29 Eeigen=-2424.4106669422154 (Hartree) NormRD= 0.0000000167381 SCF= 30 Eeigen=-2424.4106008343747 (Hartree) NormRD= 0.0000000059480 SCF= 31 Eeigen=-2424.4105622367219 (Hartree) NormRD= 0.0000000021138 SCF= 32 Eeigen=-2424.4105187633413 (Hartree) NormRD= 0.0000000007503 SCF= 33 Eeigen=-2424.4105060458119 (Hartree) NormRD= 0.0000000002667 SCF= 34 Eeigen=-2424.4104997497047 (Hartree) NormRD= 0.0000000001296 SCF= 35 Eeigen=-2424.4104985871754 (Hartree) NormRD= 0.0000000001095 SCF= 36 Eeigen=-2424.4104984489045 (Hartree) NormRD= 0.0000000001072 SCF= 37 Eeigen=-2424.4104984339324 (Hartree) NormRD= 0.0000000001070 SCF= 38 Eeigen=-2424.4104984207597 (Hartree) NormRD= 0.0000000001067 SCF= 39 Eeigen=-2424.4104984076043 (Hartree) NormRD= 0.0000000001065 SCF= 40 Eeigen=-2424.4104983944580 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.9552114542662 n= 2 l= 0 -102.7181317456902 n= 2 l= 1 -91.9499202128755 n= 3 l= 0 -17.4405504562416 n= 3 l= 1 -13.9354205406309 n= 3 l= 2 -8.0980432754214 n= 4 l= 0 -2.3428876347408 n= 4 l= 1 -1.4049672836916 n= 4 l= 2 -0.1268942248991 n= 5 l= 0 -0.1401837106825 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2424.4104983944580 Ekin = 4173.2576222916841 EHart = 1660.5665336198856 Exc = -119.4155987625016 Eec = -9760.5035978357591 Etot = Ekin + EHart + Exc + Eec Etot = -4046.0950406866909 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.34053093596598 l mu 0 1 -0.14182851165621 l mu 0 2 0.25346633926198 l mu 0 3 0.86213162220445 l mu 0 4 1.70558218747388 l mu 1 0 -1.40186070448561 l mu 1 1 0.00006680027641 l mu 1 2 0.39614730903954 l mu 1 3 1.03940851775455 l mu 1 4 1.91163748650791 l mu 2 0 -0.12497867882561 l mu 2 1 0.21534852942155 l mu 2 2 0.69557234881696 l mu 2 3 1.39510318149989 l mu 2 4 2.30432069497796 l mu 3 0 0.30859615238733 l mu 3 1 0.72269699383807 l mu 3 2 1.26290282098619 l mu 3 3 1.96511962794889 l mu 3 4 2.86371740299297 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5