*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1749.8240873484187 n= 2 l= 0 -286.3047441731918 n= 2 l= 1 -255.0750071043532 n= 3 l= 0 -64.2194335297785 n= 3 l= 1 -54.6551707564583 n= 3 l= 2 -41.5502655645537 n= 4 l= 0 -12.7108965715234 n= 4 l= 1 -9.5466821953152 n= 4 l= 2 -5.0142722605732 n= 4 l= 3 -0.2057504059839 n= 5 l= 0 -1.7170020031699 n= 5 l= 1 -0.9545793385360 n= 5 l= 2 -0.0969649542716 n= 6 l= 0 -0.1510559330751 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6617.4710921951837 Ekin = 11495.1101392308829 EHart = 4205.0739988778760 Exc = -179.5235396529867 Eec = -26295.3077490083706 Etot = Ekin + EHart + Exc + Eec Etot = -10774.6471505525988 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.71488497990202 l mu 0 1 -0.15174891191435 l mu 0 2 0.08419723158002 l mu 0 3 0.41287910250245 l mu 0 4 0.87553515550269 l mu 1 0 -0.95189415299884 l mu 1 1 -0.04334327985094 l mu 1 2 0.17453213630703 l mu 1 3 0.53240097739214 l mu 1 4 1.01806595992752 l mu 2 0 -0.09566556261956 l mu 2 1 0.09859035160142 l mu 2 2 0.37020436522724 l mu 2 3 0.76926837535279 l mu 2 4 1.28674628616665 l mu 3 0 -0.19276936882120 l mu 3 1 0.14390568590501 l mu 3 2 0.38360715942264 l mu 3 3 0.73090978743185 l mu 3 4 1.18652277231624 l mu 4 0 0.25381514312904 l mu 4 1 0.56511458431266 l mu 4 2 0.97045633230911 l mu 4 3 1.47165638806513 l mu 4 4 2.06968643704315 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5