*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 0.70000 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 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.02000 pcc.ratio.origin 2.00000 <<< 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 15.00000 num.of.partition 1400 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-756.3828010780911 (Hartree) NormRD= 4.6001482336502 SCF= 2 Eeigen=-755.3877966986965 (Hartree) NormRD= 4.3444128047980 SCF= 3 Eeigen=-755.1426532569575 (Hartree) NormRD= 4.1784963717266 SCF= 4 Eeigen=-752.6336251031245 (Hartree) NormRD= 1.7939676789151 SCF= 5 Eeigen=-779.0746522565441 (Hartree) NormRD= 4.2686591381654 SCF= 6 Eeigen=-764.0295147620818 (Hartree) NormRD= 0.6636636450651 SCF= 7 Eeigen=-755.0648355969165 (Hartree) NormRD= 0.1203017927156 SCF= 8 Eeigen=-750.4374308814415 (Hartree) NormRD= 0.0315079053665 SCF= 9 Eeigen=-749.0237118425938 (Hartree) NormRD= 0.0131935068095 SCF= 10 Eeigen=-749.1613927971321 (Hartree) NormRD= 0.0009142647351 SCF= 11 Eeigen=-748.7404914174234 (Hartree) NormRD= 0.0003141784795 SCF= 12 Eeigen=-749.1774511332561 (Hartree) NormRD= 0.0003283715221 SCF= 13 Eeigen=-748.9384418174774 (Hartree) NormRD= 0.0000019390884 SCF= 14 Eeigen=-748.9472053153549 (Hartree) NormRD= 0.0000006463375 SCF= 15 Eeigen=-748.9474045751580 (Hartree) NormRD= 0.0000001444173 SCF= 16 Eeigen=-748.9487542159305 (Hartree) NormRD= 0.0000000165168 SCF= 17 Eeigen=-748.9476819529576 (Hartree) NormRD= 0.0000000044246 SCF= 18 Eeigen=-748.9493206108504 (Hartree) NormRD= 0.0000000043278 SCF= 19 Eeigen=-748.9475485904599 (Hartree) NormRD= 0.0000000055424 SCF= 20 Eeigen=-748.9484402997635 (Hartree) NormRD= 0.0000000000315 SCF= 21 Eeigen=-748.9485043563838 (Hartree) NormRD= 0.0000000000024 SCF= 22 Eeigen=-748.9485045452228 (Hartree) NormRD= 0.0000000000024 SCF= 23 Eeigen=-748.9485045642195 (Hartree) NormRD= 0.0000000000024 SCF= 24 Eeigen=-748.9485045831732 (Hartree) NormRD= 0.0000000000024 SCF= 25 Eeigen=-748.9485046020844 (Hartree) NormRD= 0.0000000000024 SCF= 26 Eeigen=-748.9485046209500 (Hartree) NormRD= 0.0000000000024 SCF= 27 Eeigen=-748.9485046397760 (Hartree) NormRD= 0.0000000000024 SCF= 28 Eeigen=-748.9485046585581 (Hartree) NormRD= 0.0000000000024 SCF= 29 Eeigen=-748.9485046772963 (Hartree) NormRD= 0.0000000000024 SCF= 30 Eeigen=-748.9485046959932 (Hartree) NormRD= 0.0000000000023 SCF= 31 Eeigen=-748.9485047146451 (Hartree) NormRD= 0.0000000000023 SCF= 32 Eeigen=-748.9485047332566 (Hartree) NormRD= 0.0000000000023 SCF= 33 Eeigen=-748.9485047518267 (Hartree) NormRD= 0.0000000000023 SCF= 34 Eeigen=-748.9485047703550 (Hartree) NormRD= 0.0000000000023 SCF= 35 Eeigen=-748.9485047888392 (Hartree) NormRD= 0.0000000000023 SCF= 36 Eeigen=-748.9485048072845 (Hartree) NormRD= 0.0000000000023 SCF= 37 Eeigen=-748.9485048256872 (Hartree) NormRD= 0.0000000000023 SCF= 38 Eeigen=-748.9485048440450 (Hartree) NormRD= 0.0000000000023 SCF= 39 Eeigen=-748.9485048623616 (Hartree) NormRD= 0.0000000000023 SCF= 40 Eeigen=-748.9485048806384 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.5882928561377 n= 2 l= 0 -30.0437523639874 n= 2 l= 1 -25.6445820258144 n= 3 l= 0 -3.4101069106984 n= 3 l= 1 -2.1854159997885 n= 3 l= 2 -0.2552652067144 n= 4 l= 0 -0.1763106125437 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -748.9485048806384 Ekin = 1284.1315427764905 EHart = 539.2276295468589 Exc = -53.3133980542167 Eec = -3040.9609429820662 Etot = Ekin + EHart + Exc + Eec Etot = -1270.9151687129333 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17558236561514 l mu 0 1 0.32614841625782 l mu 0 2 1.08718580976317 l mu 0 3 2.08301455910291 l mu 0 4 3.22814440256348 l mu 1 0 -2.18144660953586 l mu 1 1 0.00122297002093 l mu 1 2 0.49165328722531 l mu 1 3 1.30108720512387 l mu 1 4 2.40967988657996 l mu 2 0 -0.24978235460545 l mu 2 1 0.25605816993039 l mu 2 2 0.84348919365829 l mu 2 3 1.73410932929256 l mu 2 4 2.92706596214583 l mu 3 0 0.44585812345151 l mu 3 1 1.06794898697076 l mu 3 2 1.91282437015101 l mu 3 3 2.99026911662404 l mu 3 4 4.32026480803693 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5