*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe6.0 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 2.079 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 6.00000 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=-756.3801528284044 (Hartree) NormRD= 4.6109927519560 SCF= 2 Eeigen=-755.3855468546593 (Hartree) NormRD= 4.3543124633572 SCF= 3 Eeigen=-755.1319010874795 (Hartree) NormRD= 4.1882963870356 SCF= 4 Eeigen=-752.5311713511107 (Hartree) NormRD= 1.8573311830074 SCF= 5 Eeigen=-779.9046082688695 (Hartree) NormRD= 4.6379021147666 SCF= 6 Eeigen=-764.5349836498750 (Hartree) NormRD= 0.7339745984836 SCF= 7 Eeigen=-755.4504037093092 (Hartree) NormRD= 0.1424247548718 SCF= 8 Eeigen=-750.4203788674627 (Hartree) NormRD= 0.0334245327168 SCF= 9 Eeigen=-748.7911831328671 (Hartree) NormRD= 0.0149586690705 SCF= 10 Eeigen=-748.7624727103873 (Hartree) NormRD= 0.0009548997193 SCF= 11 Eeigen=-748.4259305023165 (Hartree) NormRD= 0.0001974705782 SCF= 12 Eeigen=-748.7302019182536 (Hartree) NormRD= 0.0001686374418 SCF= 13 Eeigen=-748.3851625905518 (Hartree) NormRD= 0.0002014452803 SCF= 14 Eeigen=-748.5597154789945 (Hartree) NormRD= 0.0000004239391 SCF= 15 Eeigen=-748.5663278454198 (Hartree) NormRD= 0.0000001251379 SCF= 16 Eeigen=-748.5715962310414 (Hartree) NormRD= 0.0000001191946 SCF= 17 Eeigen=-748.5622270544206 (Hartree) NormRD= 0.0000001487387 SCF= 18 Eeigen=-748.5667946407444 (Hartree) NormRD= 0.0000000014786 SCF= 19 Eeigen=-748.5671049046997 (Hartree) NormRD= 0.0000000003535 SCF= 20 Eeigen=-748.5670641690847 (Hartree) NormRD= 0.0000000001187 SCF= 21 Eeigen=-748.5670435976452 (Hartree) NormRD= 0.0000000000857 SCF= 22 Eeigen=-748.5670421882508 (Hartree) NormRD= 0.0000000000827 SCF= 23 Eeigen=-748.5670420734735 (Hartree) NormRD= 0.0000000000825 SCF= 24 Eeigen=-748.5670419965870 (Hartree) NormRD= 0.0000000000823 SCF= 25 Eeigen=-748.5670419199232 (Hartree) NormRD= 0.0000000000821 SCF= 26 Eeigen=-748.5670418434825 (Hartree) NormRD= 0.0000000000820 SCF= 27 Eeigen=-748.5670417672544 (Hartree) NormRD= 0.0000000000818 SCF= 28 Eeigen=-748.5670416912450 (Hartree) NormRD= 0.0000000000816 SCF= 29 Eeigen=-748.5670416154538 (Hartree) NormRD= 0.0000000000815 SCF= 30 Eeigen=-748.5670415398768 (Hartree) NormRD= 0.0000000000813 SCF= 31 Eeigen=-748.5670414645181 (Hartree) NormRD= 0.0000000000811 SCF= 32 Eeigen=-748.5670413893739 (Hartree) NormRD= 0.0000000000810 SCF= 33 Eeigen=-748.5670413144377 (Hartree) NormRD= 0.0000000000808 SCF= 34 Eeigen=-748.5670412397283 (Hartree) NormRD= 0.0000000000807 SCF= 35 Eeigen=-748.5670411652237 (Hartree) NormRD= 0.0000000000805 SCF= 36 Eeigen=-748.5670410909330 (Hartree) NormRD= 0.0000000000803 SCF= 37 Eeigen=-748.5670410168539 (Hartree) NormRD= 0.0000000000802 SCF= 38 Eeigen=-748.5670409429869 (Hartree) NormRD= 0.0000000000800 SCF= 39 Eeigen=-748.5670408693318 (Hartree) NormRD= 0.0000000000798 SCF= 40 Eeigen=-748.5670407958864 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.5718775398003 n= 2 l= 0 -30.0289892353736 n= 2 l= 1 -25.6298162930155 n= 3 l= 0 -3.3955622514580 n= 3 l= 1 -2.1708806369131 n= 3 l= 2 -0.2414446708829 n= 4 l= 0 -0.1606665688769 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -748.5670407958864 Ekin = 1284.2165807698445 EHart = 539.5908042722814 Exc = -53.3288199120903 Eec = -3041.3707506392552 Etot = Ekin + EHart + Exc + Eec Etot = -1270.8921855092196 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15988232822452 l mu 0 1 0.43200990831278 l mu 0 2 1.34010052973829 l mu 0 3 2.48643957724591 l mu 0 4 3.79182179336211 l mu 1 0 -2.16682508700220 l mu 1 1 0.02695779325966 l mu 1 2 0.62115138501710 l mu 1 3 1.59551160092287 l mu 1 4 2.92002147153744 l mu 2 0 -0.23585948306689 l mu 2 1 0.31561870554113 l mu 2 2 1.02314564737529 l mu 2 3 2.09271808813054 l mu 2 4 3.52275033104335 l mu 3 0 0.52690421552905 l mu 3 1 1.25713763785002 l mu 3 2 2.24682311517177 l mu 3 3 3.51586647491748 l mu 3 4 5.09356133842930 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5