*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< 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 -4557.4793636762333 -4557.4793636762333 n= 2 l= 0 -860.9219887837130 -860.9219887837130 n= 2 l= 1 -678.5416046200100 -846.9240134093120 n= 3 l= 0 -221.1858474782917 -221.1858474782917 n= 3 l= 1 -172.7898289369987 -211.1951398626133 n= 3 l= 2 -142.1981840397182 -149.7576384633055 n= 4 l= 0 -57.6570371984862 -57.6570371984862 n= 4 l= 1 -41.9483546673932 -52.8061105291657 n= 4 l= 2 -30.2001580330038 -32.1900613596607 n= 4 l= 3 -17.3104841250688 -17.8480697943383 n= 5 l= 0 -13.1005084864207 -13.1005084864207 n= 5 l= 1 -8.2306204892758 -10.9680582472661 n= 5 l= 2 -4.1711402163031 -4.5847356394747 n= 5 l= 3 -0.2377145861652 -0.2884834229625 n= 6 l= 0 -1.9340024383913 -1.9340024383913 n= 6 l= 1 -0.8353132256981 -1.2711776927885 n= 6 l= 2 -0.0759860293641 -0.0969163386850 n= 7 l= 0 -0.1688691233030 -0.1688691233030 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19564.9735098203928 Ekin = 37987.7928630775059 EHart = 11672.6131637095368 Exc = -339.6477148253597 Eec = -80461.7795622059057 Etot = Ekin + EHart + Exc + Eec Etot = -31141.0212502442228 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1310.7835787989 1310.7835787989 L=0, dif of log deris for semi local = 3007.8517338432 3007.8517338432 L=1, dif of log deris for all electrons = 2.6402389852 3693.3558543651 L=1, dif of log deris for semi local = 0.4079294182 114.5621342043 L=2, dif of log deris for all electrons = 11941.9574172367 6.6965793351 L=2, dif of log deris for semi local = 6933.2451361439 1.1660045383 L=3, dif of log deris for all electrons = 6615.0860129012 1313.3132649394 L=3, dif of log deris for semi local = 7.8375393131 4873.4463482101 *********************************************************** ** Core electron densities for PCC ** ***********************************************************