*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.485 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.00000 local.origin.ratio 1.00000 log.deri.RadF.calc ON log.deri.MinE -1.80000 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 0.08000 pcc.ratio.origin 13.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -3.8124672296993 (Hartree) NormRD= 0.0112783048899 SCF= 2 Eeigen= -3.8940036647542 (Hartree) NormRD= 0.0000204590218 SCF= 3 Eeigen= -3.8939526658710 (Hartree) NormRD= 0.0000204099272 SCF= 4 Eeigen= -3.8726963555311 (Hartree) NormRD= 0.0000054865581 SCF= 5 Eeigen= -3.8579695202285 (Hartree) NormRD= 0.0000008698602 SCF= 6 Eeigen= -3.8522331025638 (Hartree) NormRD= 0.0000000921439 SCF= 7 Eeigen= -3.8508946566389 (Hartree) NormRD= 0.0000000052220 SCF= 8 Eeigen= -3.8507429818097 (Hartree) NormRD= 0.0000000005504 SCF= 9 Eeigen= -3.8507436080010 (Hartree) NormRD= 0.0000000000491 SCF= 10 Eeigen= -3.8507462879954 (Hartree) NormRD= 0.0000000000162 SCF= 11 Eeigen= -3.8507463823717 (Hartree) NormRD= 0.0000000000155 SCF= 12 Eeigen= -3.8507463868053 (Hartree) NormRD= 0.0000000000155 SCF= 13 Eeigen= -3.8507463912349 (Hartree) NormRD= 0.0000000000154 SCF= 14 Eeigen= -3.8507463956605 (Hartree) NormRD= 0.0000000000154 SCF= 15 Eeigen= -3.8507464000822 (Hartree) NormRD= 0.0000000000154 SCF= 16 Eeigen= -3.8507464045000 (Hartree) NormRD= 0.0000000000153 SCF= 17 Eeigen= -3.8507464089138 (Hartree) NormRD= 0.0000000000153 SCF= 18 Eeigen= -3.8507464133237 (Hartree) NormRD= 0.0000000000153 SCF= 19 Eeigen= -3.8507464177297 (Hartree) NormRD= 0.0000000000153 SCF= 20 Eeigen= -3.8507464221317 (Hartree) NormRD= 0.0000000000152 SCF= 21 Eeigen= -3.8507464265298 (Hartree) NormRD= 0.0000000000152 SCF= 22 Eeigen= -3.8507464309240 (Hartree) NormRD= 0.0000000000152 SCF= 23 Eeigen= -3.8507464353143 (Hartree) NormRD= 0.0000000000151 SCF= 24 Eeigen= -3.8507464397007 (Hartree) NormRD= 0.0000000000151 SCF= 25 Eeigen= -3.8507464440832 (Hartree) NormRD= 0.0000000000151 SCF= 26 Eeigen= -3.8507464484618 (Hartree) NormRD= 0.0000000000151 SCF= 27 Eeigen= -3.8507464528364 (Hartree) NormRD= 0.0000000000150 SCF= 28 Eeigen= -3.8507464572072 (Hartree) NormRD= 0.0000000000150 SCF= 29 Eeigen= -3.8507464615741 (Hartree) NormRD= 0.0000000000150 SCF= 30 Eeigen= -3.8507464659371 (Hartree) NormRD= 0.0000000000149 SCF= 31 Eeigen= -3.8507464702962 (Hartree) NormRD= 0.0000000000149 SCF= 32 Eeigen= -3.8507464746514 (Hartree) NormRD= 0.0000000000149 SCF= 33 Eeigen= -3.8507464790028 (Hartree) NormRD= 0.0000000000149 SCF= 34 Eeigen= -3.8507464833503 (Hartree) NormRD= 0.0000000000148 SCF= 35 Eeigen= -3.8507464876938 (Hartree) NormRD= 0.0000000000148 SCF= 36 Eeigen= -3.8507464920336 (Hartree) NormRD= 0.0000000000148 SCF= 37 Eeigen= -3.8507464963694 (Hartree) NormRD= 0.0000000000147 SCF= 38 Eeigen= -3.8507465007015 (Hartree) NormRD= 0.0000000000147 SCF= 39 Eeigen= -3.8507465050296 (Hartree) NormRD= 0.0000000000147 SCF= 40 Eeigen= -3.8507465093538 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8896874026162 n= 2 l= 0 -0.1059664203933 n= 2 l= 1 -0.0367769878496 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.8507465093538 Ekin = 7.2254231395495 EHart = 3.9692189363559 Exc = -1.6457951699706 Eec = -16.8526794346935 Etot = Ekin + EHart + Exc + Eec Etot = -7.3038325287587 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.10569682839439 l mu 0 1 0.08763214919284 l mu 0 2 0.36823214088013 l mu 0 3 0.75764512049171 l mu 0 4 1.24037468246535 l mu 1 0 -0.03641346303368 l mu 1 1 0.12897705333499 l mu 1 2 0.39403010741460 l mu 1 3 0.76620339425706 l mu 1 4 1.24571889610194 l mu 2 0 0.08107744532718 l mu 2 1 0.30483196384459 l mu 2 2 0.64292503879073 l mu 2 3 1.09306227223237 l mu 2 4 1.65307617677612 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5