*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 95 max.ocupied.N 7 total.electron 95.0000 valence.electron 17.0000 <<< 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 -4445.8348042999223 -4445.8348042999223 n= 2 l= 0 -836.3127337879635 -836.3127337879635 n= 2 l= 1 -661.7800876390622 -821.5305730461853 n= 3 l= 0 -214.1215019943870 -214.1215019943870 n= 3 l= 1 -167.7395682304328 -204.0697988250785 n= 3 l= 2 -137.8932880868903 -145.0867482745869 n= 4 l= 0 -55.2808607610977 -55.2808607610977 n= 4 l= 1 -40.2584591557309 -50.4629166484954 n= 4 l= 2 -28.8159654427417 -30.6936912700642 n= 4 l= 3 -16.2292155490654 -16.7345503689584 n= 5 l= 0 -12.3665800175499 -12.3665800175499 n= 5 l= 1 -7.7364681949071 -10.2807605797671 n= 5 l= 2 -3.8223708113509 -4.2052358050989 n= 5 l= 3 -0.0837751879746 -0.1259507078976 n= 6 l= 0 -1.7517551690901 -1.7517551690901 n= 6 l= 1 -0.7320049834501 -1.1203934316674 n= 7 l= 0 -0.1468743678136 -0.1468743678136 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19012.8302135153608 Ekin = 36789.8052384343246 EHart = 11391.5830022272585 Exc = -333.6823312526982 Eec = -78157.2065715449862 Etot = Ekin + EHart + Exc + Eec Etot = -30309.5006621361026 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 4733.5468193133 4733.5468193133 L=0, dif of log deris for semi local = 3272.2424058969 3272.2424058969 L=1, dif of log deris for all electrons = 0.9323965601 2325.1930308655 L=1, dif of log deris for semi local = 0.1570132460 207.6876539016 L=2, dif of log deris for all electrons = 2524.4118014209 214.8130768500 L=2, dif of log deris for semi local = 314797.0839591185 153.5265241054 L=3, dif of log deris for all electrons = 1739.3270292673 2.1029398517 L=3, dif of log deris for semi local = 77.7520283256 1.8083270595 *********************************************************** ** Core electron densities for PCC ** ***********************************************************