*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe8.0 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 2.303 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 8.00000 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=-756.3933481223797 (Hartree) NormRD= 4.5864443809097 SCF= 2 Eeigen=-755.3988463679933 (Hartree) NormRD= 4.3317471313836 SCF= 3 Eeigen=-755.1646454915419 (Hartree) NormRD= 4.1663658830016 SCF= 4 Eeigen=-752.7738173460421 (Hartree) NormRD= 1.7031440519539 SCF= 5 Eeigen=-777.9408358550385 (Hartree) NormRD= 3.8748363669052 SCF= 6 Eeigen=-763.2170254749954 (Hartree) NormRD= 0.5696832113049 SCF= 7 Eeigen=-754.6896502812564 (Hartree) NormRD= 0.0995630558661 SCF= 8 Eeigen=-750.5543767500631 (Hartree) NormRD= 0.0293276219810 SCF= 9 Eeigen=-749.3881575515870 (Hartree) NormRD= 0.0110208358894 SCF= 10 Eeigen=-749.6755869618661 (Hartree) NormRD= 0.0008894122319 SCF= 11 Eeigen=-749.2229811459830 (Hartree) NormRD= 0.0003989760744 SCF= 12 Eeigen=-749.7456368488023 (Hartree) NormRD= 0.0004483059119 SCF= 13 Eeigen=-749.4721224585859 (Hartree) NormRD= 0.0000015414899 SCF= 14 Eeigen=-749.4736992448098 (Hartree) NormRD= 0.0000006746694 SCF= 15 Eeigen=-749.4752186148251 (Hartree) NormRD= 0.0000001094026 SCF= 16 Eeigen=-749.4763315557210 (Hartree) NormRD= 0.0000000093505 SCF= 17 Eeigen=-749.4762933632086 (Hartree) NormRD= 0.0000000008028 SCF= 18 Eeigen=-749.4765738324508 (Hartree) NormRD= 0.0000000001431 SCF= 19 Eeigen=-749.4763700317001 (Hartree) NormRD= 0.0000000000715 SCF= 20 Eeigen=-749.4763945223636 (Hartree) NormRD= 0.0000000000450 SCF= 21 Eeigen=-749.4763958612261 (Hartree) NormRD= 0.0000000000437 SCF= 22 Eeigen=-749.4763960901014 (Hartree) NormRD= 0.0000000000435 SCF= 23 Eeigen=-749.4763963183191 (Hartree) NormRD= 0.0000000000433 SCF= 24 Eeigen=-749.4763965458666 (Hartree) NormRD= 0.0000000000431 SCF= 25 Eeigen=-749.4763967727537 (Hartree) NormRD= 0.0000000000429 SCF= 26 Eeigen=-749.4763969989857 (Hartree) NormRD= 0.0000000000427 SCF= 27 Eeigen=-749.4763972245573 (Hartree) NormRD= 0.0000000000425 SCF= 28 Eeigen=-749.4763974494759 (Hartree) NormRD= 0.0000000000422 SCF= 29 Eeigen=-749.4763976737406 (Hartree) NormRD= 0.0000000000420 SCF= 30 Eeigen=-749.4763978973546 (Hartree) NormRD= 0.0000000000418 SCF= 31 Eeigen=-749.4763981203196 (Hartree) NormRD= 0.0000000000416 SCF= 32 Eeigen=-749.4763983426362 (Hartree) NormRD= 0.0000000000414 SCF= 33 Eeigen=-749.4763985643095 (Hartree) NormRD= 0.0000000000412 SCF= 34 Eeigen=-749.4763987853397 (Hartree) NormRD= 0.0000000000410 SCF= 35 Eeigen=-749.4763990057285 (Hartree) NormRD= 0.0000000000408 SCF= 36 Eeigen=-749.4763992254757 (Hartree) NormRD= 0.0000000000406 SCF= 37 Eeigen=-749.4763994445888 (Hartree) NormRD= 0.0000000000404 SCF= 38 Eeigen=-749.4763996630608 (Hartree) NormRD= 0.0000000000402 SCF= 39 Eeigen=-749.4763998809040 (Hartree) NormRD= 0.0000000000400 SCF= 40 Eeigen=-749.4764000981157 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.6123154843128 n= 2 l= 0 -30.0641758356077 n= 2 l= 1 -25.6649438757939 n= 3 l= 0 -3.4302421882701 n= 3 l= 1 -2.2056420687515 n= 3 l= 2 -0.2744962861663 n= 4 l= 0 -0.1962198487320 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -749.4764000981157 Ekin = 1284.0225087483564 EHart = 538.7291466362168 Exc = -53.2931472838728 Eec = -3040.4092272477637 Etot = Ekin + EHart + Exc + Eec Etot = -1270.9507191470634 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19555896629251 l mu 0 1 0.15227601051251 l mu 0 2 0.62365184617825 l mu 0 3 1.28258123089532 l mu 0 4 2.08838648897439 l mu 1 0 -2.20205878760172 l mu 1 1 -0.03563822800711 l mu 1 2 0.26850368208001 l mu 1 3 0.76887514722752 l mu 1 4 1.46685749502724 l mu 2 0 -0.26951988890259 l mu 2 1 0.15339928254524 l mu 2 2 0.51734981442230 l mu 2 3 1.07557859941520 l mu 2 4 1.82498460179641 l mu 3 0 0.29276416011677 l mu 3 1 0.70163099380098 l mu 3 2 1.26277211826253 l mu 3 3 1.97438533506400 l mu 3 4 2.84115156949999 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5