*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe4.0 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 1.792 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 4.00000 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=-756.3165925652859 (Hartree) NormRD= 4.7911846429866 SCF= 2 Eeigen=-755.3152184444626 (Hartree) NormRD= 4.5246309656622 SCF= 3 Eeigen=-754.9356662382476 (Hartree) NormRD= 4.3491103750171 SCF= 4 Eeigen=-750.9959888305059 (Hartree) NormRD= 2.6437914778528 SCF= 5 Eeigen=-786.9362175536519 (Hartree) NormRD= 5.1215266201126 SCF= 6 Eeigen=-765.3957071973616 (Hartree) NormRD= 1.2022349889801 SCF= 7 Eeigen=-750.6379676606438 (Hartree) NormRD= 0.1057511160502 SCF= 8 Eeigen=-745.5662786516731 (Hartree) NormRD= 0.0324343189929 SCF= 9 Eeigen=-744.0018963457441 (Hartree) NormRD= 0.0097375988557 SCF= 10 Eeigen=-743.8414488104330 (Hartree) NormRD= 0.0006078942712 SCF= 11 Eeigen=-743.3574801294402 (Hartree) NormRD= 0.0002007711649 SCF= 12 Eeigen=-743.6101984900838 (Hartree) NormRD= 0.0001206079663 SCF= 13 Eeigen=-743.3336472118074 (Hartree) NormRD= 0.0000963140063 SCF= 14 Eeigen=-743.5691029928146 (Hartree) NormRD= 0.0000778400354 SCF= 15 Eeigen=-743.3537737012762 (Hartree) NormRD= 0.0000628435330 SCF= 16 Eeigen=-743.5463815071375 (Hartree) NormRD= 0.0000508273327 SCF= 17 Eeigen=-743.3729104584204 (Hartree) NormRD= 0.0000410663351 SCF= 18 Eeigen=-743.5287564651439 (Hartree) NormRD= 0.0000331821879 SCF= 19 Eeigen=-743.3886302366021 (Hartree) NormRD= 0.0000268010675 SCF= 20 Eeigen=-743.5145454169314 (Hartree) NormRD= 0.0000216409571 SCF= 21 Eeigen=-743.4013836195375 (Hartree) NormRD= 0.0000174681378 SCF= 22 Eeigen=-743.5030424302106 (Hartree) NormRD= 0.0000140941531 SCF= 23 Eeigen=-743.4117182295167 (Hartree) NormRD= 0.0000113667585 SCF= 24 Eeigen=-743.4937257361240 (Hartree) NormRD= 0.0000092086946 SCF= 25 Eeigen=-743.4199218445298 (Hartree) NormRD= 0.0000074587656 SCF= 26 Eeigen=-743.4863437925399 (Hartree) NormRD= 0.0000060417023 SCF= 27 Eeigen=-743.4265610040027 (Hartree) NormRD= 0.0000048938413 SCF= 28 Eeigen=-743.4803633056107 (Hartree) NormRD= 0.0000039640606 SCF= 29 Eeigen=-743.4319386373681 (Hartree) NormRD= 0.0000032109580 SCF= 30 Eeigen=-743.4755194855102 (Hartree) NormRD= 0.0000026009277 SCF= 31 Eeigen=-743.4362947693188 (Hartree) NormRD= 0.0000021068129 SCF= 32 Eeigen=-743.4715963387164 (Hartree) NormRD= 0.0000017065687 SCF= 33 Eeigen=-743.4398234154925 (Hartree) NormRD= 0.0000013823742 SCF= 34 Eeigen=-743.4684188340984 (Hartree) NormRD= 0.0000011197691 SCF= 35 Eeigen=-743.4426817303990 (Hartree) NormRD= 0.0000009070590 SCF= 36 Eeigen=-743.4658452235916 (Hartree) NormRD= 0.0000006985612 SCF= 37 Eeigen=-743.4455302542275 (Hartree) NormRD= 0.0000005703112 SCF= 38 Eeigen=-743.4639198871099 (Hartree) NormRD= 0.0000004732010 SCF= 39 Eeigen=-743.4472169720206 (Hartree) NormRD= 0.0000003822682 SCF= 40 Eeigen=-743.4622619148477 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.3589933598269 n= 2 l= 0 -29.8275131782130 n= 2 l= 1 -25.4279710670461 n= 3 l= 0 -3.2083348275919 n= 3 l= 1 -1.9858013993634 n= 3 l= 2 -0.0639100192700 n= 4 l= 0 0.0967578652467 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -743.4622619148477 Ekin = 1285.7593251689411 EHart = 544.3458657382336 Exc = -53.5581910883478 Eec = -3047.0062926977257 Etot = Ekin + EHart + Exc + Eec Etot = -1270.4592928788989 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.09839379075921 l mu 0 1 1.60033678573351 l mu 0 2 3.50004396461870 l mu 0 3 5.77443769848655 l mu 0 4 8.77469066121949 l mu 1 0 -1.98163334053213 l mu 1 1 0.38382170123511 l mu 1 2 2.00847893665856 l mu 1 3 4.48733460156742 l mu 1 4 7.72002736552724 l mu 2 0 -0.05800109416902 l mu 2 1 0.95952270572524 l mu 2 2 2.82577020083844 l mu 2 3 5.58920391479380 l mu 2 4 9.10996165083169 l mu 3 0 1.25201724911636 l mu 3 1 2.89074326646072 l mu 3 2 5.17866018790146 l mu 3 3 8.26418101448247 l mu 3 4 12.15614345025989 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5