*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.700 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.70000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -4.50000 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 -2881.7190211062871 -2881.7190211062871 n= 2 l= 0 -506.1495523609382 -506.1495523609382 n= 2 l= 1 -425.1303890198777 -490.4580106640375 n= 3 l= 0 -121.1787414328687 -121.1787414328687 n= 3 l= 1 -98.6761147644146 -112.8945471340444 n= 3 l= 2 -78.9892062657324 -81.9909657004859 n= 4 l= 0 -25.7769190095441 -25.7769190095441 n= 4 l= 1 -18.6820138336182 -22.1382011478526 n= 4 l= 2 -11.3544351655213 -12.0014532677994 n= 4 l= 3 -3.0625358926929 -3.2114525596823 n= 5 l= 0 -3.8363669594993 -3.8363669594993 n= 5 l= 1 -2.0175063855415 -2.6152684736202 n= 5 l= 2 -0.2391094373996 -0.2948258799672 n= 6 l= 0 -0.2192322638774 -0.2192322638774 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11563.6444860223255 Ekin = 21283.0448744731293 EHart = 7424.5476678625610 Exc = -253.3876785033468 Eec = -47372.3225878602971 Etot = Ekin + EHart + Exc + Eec Etot = -18918.1177240279540 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1094.7978536201 1094.7978536201 L=0, dif of log deris for semi local = 91.9869081353 91.9869081353 L=1, dif of log deris for all electrons = 1164.7071038195 275.2324647442 L=1, dif of log deris for semi local = 22851.4233049291 47.5752187202 L=2, dif of log deris for all electrons = 0.3591688579 0.2150651507 L=2, dif of log deris for semi local = 0.7698771742 0.3932313218 L=3, dif of log deris for all electrons = 4657.3839911978 6739.5985898054 L=3, dif of log deris for semi local = 801.5808969583 2121.6328805261 *********************************************************** ** Core electron densities for PCC ** ***********************************************************