*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.200 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.20000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-152.7654359755342 (Hartree) NormRD= 12.9732625530950 SCF= 2 Eeigen=-149.4426769744141 (Hartree) NormRD= 9.9224159314528 SCF= 3 Eeigen=-149.3195894173609 (Hartree) NormRD= 9.8062076774932 SCF= 4 Eeigen=-147.5028019988129 (Hartree) NormRD= 1.0816387512611 SCF= 5 Eeigen=-137.5349204671647 (Hartree) NormRD= 1.8682649634069 SCF= 6 Eeigen=-135.9749575936392 (Hartree) NormRD= 1.1562021051030 SCF= 7 Eeigen=-132.9186100946212 (Hartree) NormRD= 0.2406816504855 SCF= 8 Eeigen=-131.6099676791447 (Hartree) NormRD= 0.0355173152758 SCF= 9 Eeigen=-131.3420701043069 (Hartree) NormRD= 0.0045604238831 SCF= 10 Eeigen=-131.3015724069120 (Hartree) NormRD= 0.0003897515519 SCF= 11 Eeigen=-131.2829455043546 (Hartree) NormRD= 0.0000201790869 SCF= 12 Eeigen=-131.2785302722260 (Hartree) NormRD= 0.0000007267348 SCF= 13 Eeigen=-131.2774338734785 (Hartree) NormRD= 0.0000000174441 SCF= 14 Eeigen=-131.2774395085686 (Hartree) NormRD= 0.0000000009129 SCF= 15 Eeigen=-131.2772444243467 (Hartree) NormRD= 0.0000000000259 SCF= 16 Eeigen=-131.2772670175474 (Hartree) NormRD= 0.0000000000025 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -53.5905213849099 -53.5905213849099 n= 2 l= 0 -3.8681065086321 -3.8681065086321 n= 2 l= 1 -2.6029373146391 -2.6191980020079 n= 3 l= 0 -0.2906586994990 -0.2906586994990 n= 3 l= 1 -0.1119741026610 -0.1126016603877 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -131.2772670175474 Ekin = 236.5957356650022 EHart = 112.8956055438427 Exc = -15.6082554160541 Eec = -573.9671091671684 Etot = Ekin + EHart + Exc + Eec Etot = -240.0840233743776 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2495.8542231750 2495.8542231750 L=0, dif of log deris for semi local = 579.6443247430 579.6443247430 L=1, dif of log deris for all electrons = 6846.5384352581 2410.1700780754 L=1, dif of log deris for semi local = 785.3652468683 777.0932678292 L=2, dif of log deris for all electrons = 14801.5605665244 13252.6194290168 L=2, dif of log deris for semi local = 14421.4426223406 12877.5048240757 *********************************************************** ** Core electron densities for PCC ** ***********************************************************