*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS 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 3.700 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 6.50000 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 *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -726.3928556909798 -726.3928556909798 n= 2 l= 0 -102.5953336881055 -102.5953336881055 n= 2 l= 1 -90.5686776514936 -94.4751538184300 n= 3 l= 0 -17.4239793615873 -17.4239793615873 n= 3 l= 1 -13.7189449699015 -14.3639326920367 n= 3 l= 2 -8.0355978028605 -8.1572341569617 n= 4 l= 0 -2.3555683383209 -2.3555683383209 n= 4 l= 1 -1.3906240280277 -1.4836741978559 n= 4 l= 2 -0.1399776024717 -0.1474660711425 n= 5 l= 0 -0.1588602124405 -0.1588602124405 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2427.3801254268114 Ekin = 4199.5781683434470 EHart = 1663.4238820670755 Exc = -119.7557835676705 Eec = -9795.0547084103273 Etot = Ekin + EHart + Exc + Eec Etot = -4051.8084415674753 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 46514.2166784352 46514.2166784352 L=0, dif of log deris for semi local = 600.0456150820 600.0456150820 L=1, dif of log deris for all electrons = 1605.4316250158 1520.3348521557 L=1, dif of log deris for semi local = 96.6086070201 69.7664561378 L=2, dif of log deris for all electrons = 2.9895366855 67.1431930287 L=2, dif of log deris for semi local = 0.0526403772 1.1841399620 L=3, dif of log deris for all electrons = 0.1543115711 0.0280564553 L=3, dif of log deris for semi local = 0.0731742141 0.0840130262 *********************************************************** ** Core electron densities for PCC ** ***********************************************************