*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.700 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -714.6535804428554 -714.6535804428554 n= 2 l= 0 -101.2991494250726 -101.2991494250726 n= 2 l= 1 -88.8756199548218 -92.5724784331387 n= 3 l= 0 -17.0921438538298 -17.0921438538298 n= 3 l= 1 -13.4475120568510 -14.0917138838271 n= 3 l= 2 -8.2179654367002 -8.3424742220251 n= 4 l= 0 -2.3087573278556 -2.3087573278556 n= 4 l= 1 -1.3596704440945 -1.4532996378968 n= 4 l= 2 -0.1491525963175 -0.1568947434087 n= 5 l= 0 -0.1555574154902 -0.1555574154902 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2389.8310193895491 Ekin = 4141.7814649768461 EHart = 1661.8150979504978 Exc = -93.9254072753737 Eec = -9735.5868326563686 Etot = Ekin + EHart + Exc + Eec Etot = -4025.9156770043983 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1320.9353209295 1320.9353209295 L=0, dif of log deris for semi local = 0.1174547720 0.1174547720 L=1, dif of log deris for all electrons = 2232.5103085238 2964.5213795606 L=1, dif of log deris for semi local = 1274.9390161619 29921.5316832096 L=2, dif of log deris for all electrons = 831.2296877838 365.3711330825 L=2, dif of log deris for semi local = 150.4578224539 5.9992973919 L=3, dif of log deris for all electrons = 0.1479704193 0.0449923517 L=3, dif of log deris for semi local = 0.0794220945 0.0875998822 *********************************************************** ** Core electron densities for PCC ** ***********************************************************