*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 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 20.00000 num.of.partition 1200 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -429.9102461434751 n= 2 l= 0 -54.5424258647007 n= 2 l= 1 -47.8845417066983 n= 3 l= 0 -6.9359879514614 n= 3 l= 1 -4.8938753683260 n= 3 l= 2 -1.4657770943695 n= 4 l= 0 -0.5195150871389 n= 4 l= 1 -0.1766730154528 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1315.6746425337517 Ekin = 2301.6047123928170 EHart = 969.9095652957498 Exc = -80.6442143974975 Eec = -5450.2684099685102 Etot = Ekin + EHart + Exc + Eec Etot = -2259.3983466774412 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.51753944016767 l mu 0 1 0.14757822456461 l mu 0 2 0.82483523315846 l mu 0 3 1.78927052655780 l mu 0 4 2.93401790332435 l mu 1 0 -0.17464778082843 l mu 1 1 0.30475292331424 l mu 1 2 1.01136814686810 l mu 1 3 1.90348907719229 l mu 1 4 2.81024878621529 l mu 2 0 -1.46751018838026 l mu 2 1 0.19932041498375 l mu 2 2 0.71278009262893 l mu 2 3 1.55852963897481 l mu 2 4 2.72297476283224 l mu 3 0 0.44175049215522 l mu 3 1 1.04113023740013 l mu 3 2 1.86618053503390 l mu 3 3 2.92681665606488 l mu 3 4 4.22790242572406 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5