*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 98 max.ocupied.N 7 total.electron 98.0000 valence.electron 20.0000 <<< 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 -4785.9367551384512 -4785.9367551384512 n= 2 l= 0 -911.1938011140003 -911.1938011140003 n= 2 l= 1 -712.1840860123816 -899.1078426834736 n= 3 l= 0 -235.1977629027608 -235.1977629027608 n= 3 l= 1 -182.5274586885318 -225.4122959754500 n= 3 l= 2 -150.4002495599669 -158.7373736281389 n= 4 l= 0 -61.9922316891955 -61.9922316891955 n= 4 l= 1 -44.8280122122441 -57.0938636296364 n= 4 l= 2 -32.4469918130344 -34.6752370500709 n= 4 l= 3 -18.9306761281161 -19.5365315961425 n= 5 l= 0 -14.0339852131357 -14.0339852131357 n= 5 l= 1 -8.6722927201559 -11.8140297197895 n= 5 l= 2 -4.3373713997122 -4.8097196434438 n= 5 l= 3 -0.1266837994303 -0.1845235721056 n= 6 l= 0 -1.9248455989104 -1.9248455989104 n= 6 l= 1 -0.7650134978402 -1.2348252957795 n= 7 l= 0 -0.1507502618017 -0.1507502618017 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20649.6406315416862 Ekin = 40483.3088519513331 EHart = 12302.5739383957334 Exc = -352.9460333687189 Eec = -85284.9369776758394 Etot = Ekin + EHart + Exc + Eec Etot = -32852.0002206974896 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 6176.2543187410 6176.2543187410 L=0, dif of log deris for semi local = 775.6944946601 775.6944946601 L=1, dif of log deris for all electrons = 29.7960541620 3234.9269116546 L=1, dif of log deris for semi local = 1.8777997661 73432.2227092868 L=2, dif of log deris for all electrons = 23.6127205701 375.5058705110 L=2, dif of log deris for semi local = 6.5930380310 77.3691946561 L=3, dif of log deris for all electrons = 23.6675498813 163.7911443323 L=3, dif of log deris for semi local = 0.0727226296 16.3311737648 *********************************************************** ** Core electron densities for PCC ** ***********************************************************