*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 100 max.ocupied.N 7 total.electron 100.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 3.800 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -5022.3148001551526 -5022.3148001551526 n= 2 l= 0 -963.8453836275173 -963.8453836275173 n= 2 l= 1 -746.8919513928126 -954.1857871798970 n= 3 l= 0 -250.0431255593611 -250.0431255593611 n= 3 l= 1 -192.7522483846477 -240.5851748610954 n= 3 l= 2 -159.0217117852712 -168.1975459000276 n= 4 l= 0 -66.7362260792669 -66.7362260792669 n= 4 l= 1 -47.9994290386391 -61.8190141218045 n= 4 l= 2 -34.9553268898979 -37.4415546015055 n= 4 l= 3 -20.7911605159771 -21.4710811704006 n= 5 l= 0 -15.1966266234868 -15.1966266234868 n= 5 l= 1 -9.3037713956866 -12.8947122019091 n= 5 l= 2 -4.6773558453292 -5.2152029985504 n= 5 l= 3 -0.1497867578155 -0.2191207776624 n= 6 l= 0 -2.0413934882067 -2.0413934882067 n= 6 l= 1 -0.7842499176481 -1.3129032099507 n= 7 l= 0 -0.1535224537021 -0.1535224537021 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21791.8425082060821 Ekin = 43120.1279908021606 EHart = 12939.8971681517542 Exc = -366.4327979566697 Eec = -90321.4972022426082 Etot = Ekin + EHart + Exc + Eec Etot = -34627.9048412453631 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5311.8671590331 5311.8671590331 L=0, dif of log deris for semi local = 3099.7756026775 3099.7756026775 L=1, dif of log deris for all electrons = 6.1472877131 1439.9726389655 L=1, dif of log deris for semi local = 0.8367345253 44522.1571203527 L=2, dif of log deris for all electrons = 5.1647291869 12.2653388992 L=2, dif of log deris for semi local = 1.8939435387 4.1007856649 L=3, dif of log deris for all electrons = 109.0412008637 776502.7769310146 L=3, dif of log deris for semi local = 1.0015258800 166.6052492728 *********************************************************** ** Core electron densities for PCC ** ***********************************************************