*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe5.5 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 2.015 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 5.50000 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=-756.3771735383971 (Hartree) NormRD= 4.6284668333357 SCF= 2 Eeigen=-755.3823658996341 (Hartree) NormRD= 4.3705415086668 SCF= 3 Eeigen=-755.1151723528648 (Hartree) NormRD= 4.2038579033510 SCF= 4 Eeigen=-752.3692271038124 (Hartree) NormRD= 1.9578371502838 SCF= 5 Eeigen=-781.0533300852180 (Hartree) NormRD= 5.0868776729938 SCF= 6 Eeigen=-765.2061177088219 (Hartree) NormRD= 0.8348846725256 SCF= 7 Eeigen=-755.7800326783627 (Hartree) NormRD= 0.1701742412780 SCF= 8 Eeigen=-750.2698786565556 (Hartree) NormRD= 0.0360244431737 SCF= 9 Eeigen=-748.3996039460349 (Hartree) NormRD= 0.0167309053052 SCF= 10 Eeigen=-748.1697800532828 (Hartree) NormRD= 0.0010700498144 SCF= 11 Eeigen=-747.9290335357192 (Hartree) NormRD= 0.0001141251255 SCF= 12 Eeigen=-748.0761999695158 (Hartree) NormRD= 0.0000502424420 SCF= 13 Eeigen=-747.8953662420945 (Hartree) NormRD= 0.0000530739775 SCF= 14 Eeigen=-747.9893592303894 (Hartree) NormRD= 0.0000001609518 SCF= 15 Eeigen=-747.9878648865961 (Hartree) NormRD= 0.0000000668614 SCF= 16 Eeigen=-747.9904611477490 (Hartree) NormRD= 0.0000000431572 SCF= 17 Eeigen=-747.9854000750300 (Hartree) NormRD= 0.0000000415806 SCF= 18 Eeigen=-747.9907186046283 (Hartree) NormRD= 0.0000000473701 SCF= 19 Eeigen=-747.9880209308592 (Hartree) NormRD= 0.0000000000563 SCF= 20 Eeigen=-747.9879778785950 (Hartree) NormRD= 0.0000000000194 SCF= 21 Eeigen=-747.9879758693133 (Hartree) NormRD= 0.0000000000222 SCF= 22 Eeigen=-747.9879757192525 (Hartree) NormRD= 0.0000000000221 SCF= 23 Eeigen=-747.9879755696285 (Hartree) NormRD= 0.0000000000220 SCF= 24 Eeigen=-747.9879754204381 (Hartree) NormRD= 0.0000000000219 SCF= 25 Eeigen=-747.9879752716818 (Hartree) NormRD= 0.0000000000219 SCF= 26 Eeigen=-747.9879751233603 (Hartree) NormRD= 0.0000000000218 SCF= 27 Eeigen=-747.9879749754691 (Hartree) NormRD= 0.0000000000217 SCF= 28 Eeigen=-747.9879748280073 (Hartree) NormRD= 0.0000000000216 SCF= 29 Eeigen=-747.9879746809746 (Hartree) NormRD= 0.0000000000215 SCF= 30 Eeigen=-747.9879745343752 (Hartree) NormRD= 0.0000000000214 SCF= 31 Eeigen=-747.9879743881967 (Hartree) NormRD= 0.0000000000214 SCF= 32 Eeigen=-747.9879742424450 (Hartree) NormRD= 0.0000000000213 SCF= 33 Eeigen=-747.9879740971171 (Hartree) NormRD= 0.0000000000212 SCF= 34 Eeigen=-747.9879739522164 (Hartree) NormRD= 0.0000000000211 SCF= 35 Eeigen=-747.9879738077299 (Hartree) NormRD= 0.0000000000210 SCF= 36 Eeigen=-747.9879736636668 (Hartree) NormRD= 0.0000000000210 SCF= 37 Eeigen=-747.9879735200316 (Hartree) NormRD= 0.0000000000209 SCF= 38 Eeigen=-747.9879733767941 (Hartree) NormRD= 0.0000000000208 SCF= 39 Eeigen=-747.9879732339895 (Hartree) NormRD= 0.0000000000207 SCF= 40 Eeigen=-747.9879730915954 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.5473302889893 n= 2 l= 0 -30.0064871377733 n= 2 l= 1 -25.6072847539146 n= 3 l= 0 -3.3736334520328 n= 3 l= 1 -2.1490310552463 n= 3 l= 2 -0.2206887566982 n= 4 l= 0 -0.1355219694250 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -747.9879730915954 Ekin = 1284.3572614167831 EHart = 540.1407427101252 Exc = -53.3530063390128 Eec = -3042.0008911789114 Etot = Ekin + EHart + Exc + Eec Etot = -1270.8558933910158 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13464802982072 l mu 0 1 0.58159786725869 l mu 0 2 1.67281437683630 l mu 0 3 2.99166104579649 l mu 0 4 4.51755936304894 l mu 1 0 -2.14491157981708 l mu 1 1 0.06593874556387 l mu 1 2 0.80055200948714 l mu 1 3 1.99236501201559 l mu 1 4 3.59883931198010 l mu 2 0 -0.21502765113679 l mu 2 1 0.39820213325330 l mu 2 2 1.26560315923207 l mu 2 3 2.57351027210938 l mu 2 4 4.31595149202469 l mu 3 0 0.63313769287982 l mu 3 1 1.50170062528180 l mu 3 2 2.67863575171654 l mu 3 3 4.20060939627230 l mu 3 4 6.10775759575340 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5