*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.40000 log.deri.MaxE 2.40000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-690.6358181356078 (Hartree) NormRD= 3.1641299206150 SCF= 2 Eeigen=-689.7520037027748 (Hartree) NormRD= 2.9607918861304 SCF= 3 Eeigen=-689.5724219961960 (Hartree) NormRD= 2.8624089822200 SCF= 4 Eeigen=-687.2997552110218 (Hartree) NormRD= 0.6916360693122 SCF= 5 Eeigen=-688.0738033119765 (Hartree) NormRD= 0.2883766760119 SCF= 6 Eeigen=-682.9961324199957 (Hartree) NormRD= 0.0631922411623 SCF= 7 Eeigen=-688.2307848312759 (Hartree) NormRD= 0.0924356924900 SCF= 8 Eeigen=-685.2220616971007 (Hartree) NormRD= 0.0092567134654 SCF= 9 Eeigen=-684.4480150167302 (Hartree) NormRD= 0.0020619419415 SCF= 10 Eeigen=-684.3408383223892 (Hartree) NormRD= 0.0006558659156 SCF= 11 Eeigen=-684.3579488334141 (Hartree) NormRD= 0.0001018782081 SCF= 12 Eeigen=-684.3337261860395 (Hartree) NormRD= 0.0000083014615 SCF= 13 Eeigen=-684.3546675241524 (Hartree) NormRD= 0.0000014295685 SCF= 14 Eeigen=-684.3322850093733 (Hartree) NormRD= 0.0000007086900 SCF= 15 Eeigen=-684.3549555035262 (Hartree) NormRD= 0.0000007019271 SCF= 16 Eeigen=-684.3323941731010 (Hartree) NormRD= 0.0000007125823 SCF= 17 Eeigen=-684.3439579072806 (Hartree) NormRD= 0.0000000002535 SCF= 18 Eeigen=-684.3438347878024 (Hartree) NormRD= 0.0000000001006 SCF= 19 Eeigen=-684.3438053734152 (Hartree) NormRD= 0.0000000003902 SCF= 20 Eeigen=-684.3437968710040 (Hartree) NormRD= 0.0000000003707 SCF= 21 Eeigen=-684.3437936359265 (Hartree) NormRD= 0.0000000003634 SCF= 22 Eeigen=-684.3437924483692 (Hartree) NormRD= 0.0000000003608 SCF= 23 Eeigen=-684.3437915256328 (Hartree) NormRD= 0.0000000003587 SCF= 24 Eeigen=-684.3437906054930 (Hartree) NormRD= 0.0000000003567 SCF= 25 Eeigen=-684.3437896879420 (Hartree) NormRD= 0.0000000003547 SCF= 26 Eeigen=-684.3437887729693 (Hartree) NormRD= 0.0000000003526 SCF= 27 Eeigen=-684.3437878605683 (Hartree) NormRD= 0.0000000003506 SCF= 28 Eeigen=-684.3437869507267 (Hartree) NormRD= 0.0000000003487 SCF= 29 Eeigen=-684.3437860434432 (Hartree) NormRD= 0.0000000003467 SCF= 30 Eeigen=-684.3437851387131 (Hartree) NormRD= 0.0000000003447 SCF= 31 Eeigen=-684.3437842365180 (Hartree) NormRD= 0.0000000003428 SCF= 32 Eeigen=-684.3437833368630 (Hartree) NormRD= 0.0000000003408 SCF= 33 Eeigen=-684.3437824397356 (Hartree) NormRD= 0.0000000003389 SCF= 34 Eeigen=-684.3437815451198 (Hartree) NormRD= 0.0000000003370 SCF= 35 Eeigen=-684.3437806530245 (Hartree) NormRD= 0.0000000003351 SCF= 36 Eeigen=-684.3437797634241 (Hartree) NormRD= 0.0000000003332 SCF= 37 Eeigen=-684.3437788763397 (Hartree) NormRD= 0.0000000003313 SCF= 38 Eeigen=-684.3437779917352 (Hartree) NormRD= 0.0000000003294 SCF= 39 Eeigen=-684.3437771096173 (Hartree) NormRD= 0.0000000003276 SCF= 40 Eeigen=-684.3437762299781 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.5496270626667 n= 2 l= 0 -27.2608890799052 n= 2 l= 1 -23.1507447895045 n= 3 l= 0 -3.1243832146420 n= 3 l= 1 -1.9985629911268 n= 3 l= 2 -0.2423539221382 n= 4 l= 0 -0.1831806105358 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -684.3437762299781 Ekin = 1165.9590914193896 EHart = 488.1679594577046 Exc = -49.7683925979319 Eec = -2760.7634300601317 Etot = Ekin + EHart + Exc + Eec Etot = -1156.4047717809694 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.12242392730075 l mu 0 1 -0.19638104917857 l mu 0 2 0.18984668648604 l mu 0 3 0.74034686722565 l mu 0 4 1.51434577521274 l mu 1 0 -1.99496638268961 l mu 1 1 -0.02710743209168 l mu 1 2 0.33048334975420 l mu 1 3 0.91873120771998 l mu 1 4 1.73134087366276 l mu 2 0 -0.23827727922457 l mu 2 1 0.17692713269694 l mu 2 2 0.59927906876573 l mu 2 3 1.23746489773118 l mu 2 4 2.08802011036330 l mu 3 0 0.32728370584605 l mu 3 1 0.78983034110872 l mu 3 2 1.42252301363121 l mu 3 3 2.22528532812494 l mu 3 4 3.20383409682738 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5