*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 102 max.ocupied.N 7 total.electron 102.0000 valence.electron 24.0000 <<< 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 -5266.6620747163888 -5266.6620747163888 n= 2 l= 0 -1018.7924820399294 -1018.7924820399294 n= 2 l= 1 -782.4953752632687 -1012.1707248364889 n= 3 l= 0 -265.5624543255711 -265.5624543255711 n= 3 l= 1 -203.2808305449543 -256.5778440269146 n= 3 l= 2 -167.8759591511556 -177.9554358760710 n= 4 l= 0 -71.7085286108812 -71.7085286108812 n= 4 l= 1 -51.2772785927172 -66.8068708533274 n= 4 l= 2 -37.5381800839452 -40.3027369579288 n= 4 l= 3 -22.7029780221871 -23.4630008095088 n= 5 l= 0 -16.4057501018978 -16.4057501018978 n= 5 l= 1 -9.9449448037784 -14.0298580213719 n= 5 l= 2 -5.0171008792742 -5.6254030760478 n= 5 l= 3 -0.1687740249860 -0.2505832010140 n= 6 l= 0 -2.1602551050014 -2.1602551050014 n= 6 l= 1 -0.8019278802066 -1.3937688036583 n= 7 l= 0 -0.1563918791239 -0.1563918791239 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22976.9055769636288 Ekin = 45906.6009908285414 EHart = 13601.5285543832215 Exc = -380.3400674192632 Eec = -95598.7070823106624 Etot = Ekin + EHart + Exc + Eec Etot = -36470.9176045181594 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 27382866.2504714876 27382866.2504714876 L=0, dif of log deris for semi local = 27438700.7730371356 27438700.7730371356 L=1, dif of log deris for all electrons = 28.2987050395 1268.1106408430 L=1, dif of log deris for semi local = 4.6423567481 320237.6334362731 L=2, dif of log deris for all electrons = 2.5697510386 2.8690280032 L=2, dif of log deris for semi local = 0.9919632494 0.9422398192 L=3, dif of log deris for all electrons = 530.2734537070 4935.1861163880 L=3, dif of log deris for semi local = 7.5892259585 11732.8772041386 *********************************************************** ** Core electron densities for PCC ** ***********************************************************