*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe7.5 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 2.251 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 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 7.50000 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=-756.3896773723554 (Hartree) NormRD= 4.5889364039034 SCF= 2 Eeigen=-755.3946836771727 (Hartree) NormRD= 4.3342568657292 SCF= 3 Eeigen=-755.1582156771431 (Hartree) NormRD= 4.1685976103549 SCF= 4 Eeigen=-752.7430073487021 (Hartree) NormRD= 1.7209016502916 SCF= 5 Eeigen=-778.1520628200755 (Hartree) NormRD= 3.9446215635961 SCF= 6 Eeigen=-763.3692326561160 (Hartree) NormRD= 0.5869698768581 SCF= 7 Eeigen=-754.7482784781357 (Hartree) NormRD= 0.1029724617392 SCF= 8 Eeigen=-750.5237274326274 (Hartree) NormRD= 0.0297175433169 SCF= 9 Eeigen=-749.3113032965349 (Hartree) NormRD= 0.0114184325994 SCF= 10 Eeigen=-749.5726969975161 (Hartree) NormRD= 0.0008961766965 SCF= 11 Eeigen=-749.1202149571919 (Hartree) NormRD= 0.0003893003715 SCF= 12 Eeigen=-749.6319125142086 (Hartree) NormRD= 0.0004343798820 SCF= 13 Eeigen=-749.3627189863730 (Hartree) NormRD= 0.0000015617391 SCF= 14 Eeigen=-749.3648715477962 (Hartree) NormRD= 0.0000006743034 SCF= 15 Eeigen=-749.3661925540385 (Hartree) NormRD= 0.0000001098233 SCF= 16 Eeigen=-749.3670692982390 (Hartree) NormRD= 0.0000000093554 SCF= 17 Eeigen=-749.3672300903891 (Hartree) NormRD= 0.0000000008523 SCF= 18 Eeigen=-749.3674557562287 (Hartree) NormRD= 0.0000000001223 SCF= 19 Eeigen=-749.3672801052122 (Hartree) NormRD= 0.0000000000638 SCF= 20 Eeigen=-749.3673009223839 (Hartree) NormRD= 0.0000000000422 SCF= 21 Eeigen=-749.3673019657083 (Hartree) NormRD= 0.0000000000412 SCF= 22 Eeigen=-749.3673021867692 (Hartree) NormRD= 0.0000000000410 SCF= 23 Eeigen=-749.3673024071898 (Hartree) NormRD= 0.0000000000408 SCF= 24 Eeigen=-749.3673026269646 (Hartree) NormRD= 0.0000000000406 SCF= 25 Eeigen=-749.3673028461053 (Hartree) NormRD= 0.0000000000404 SCF= 26 Eeigen=-749.3673030646037 (Hartree) NormRD= 0.0000000000402 SCF= 27 Eeigen=-749.3673032824712 (Hartree) NormRD= 0.0000000000400 SCF= 28 Eeigen=-749.3673034996958 (Hartree) NormRD= 0.0000000000398 SCF= 29 Eeigen=-749.3673037162947 (Hartree) NormRD= 0.0000000000396 SCF= 30 Eeigen=-749.3673039322597 (Hartree) NormRD= 0.0000000000394 SCF= 31 Eeigen=-749.3673041475993 (Hartree) NormRD= 0.0000000000392 SCF= 32 Eeigen=-749.3673043623099 (Hartree) NormRD= 0.0000000000390 SCF= 33 Eeigen=-749.3673045763978 (Hartree) NormRD= 0.0000000000389 SCF= 34 Eeigen=-749.3673047898611 (Hartree) NormRD= 0.0000000000387 SCF= 35 Eeigen=-749.3673050027049 (Hartree) NormRD= 0.0000000000385 SCF= 36 Eeigen=-749.3673052149271 (Hartree) NormRD= 0.0000000000383 SCF= 37 Eeigen=-749.3673054265350 (Hartree) NormRD= 0.0000000000381 SCF= 38 Eeigen=-749.3673056375251 (Hartree) NormRD= 0.0000000000379 SCF= 39 Eeigen=-749.3673058479043 (Hartree) NormRD= 0.0000000000377 SCF= 40 Eeigen=-749.3673060576681 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.6070547420472 n= 2 l= 0 -30.0599444434190 n= 2 l= 1 -25.6607408720711 n= 3 l= 0 -3.4261022009819 n= 3 l= 1 -2.2014654413635 n= 3 l= 2 -0.2705341975633 n= 4 l= 0 -0.1923301093922 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -749.3673060576681 Ekin = 1284.0443623999759 EHart = 538.8306716043785 Exc = -53.2971565960240 Eec = -3040.5198364543367 Etot = Ekin + EHart + Exc + Eec Etot = -1270.9419590460063 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19165669004318 l mu 0 1 0.19386903797236 l mu 0 2 0.74222085752543 l mu 0 3 1.49574743684572 l mu 0 4 2.40000158931024 l mu 1 0 -2.19773203736168 l mu 1 1 -0.02769310519760 l mu 1 2 0.32383692521898 l mu 1 3 0.90485925403206 l mu 1 4 1.71084858326602 l mu 2 0 -0.26535394542769 l mu 2 1 0.17888148559278 l mu 2 2 0.60105258395793 l mu 2 3 1.24580633004274 l mu 2 4 2.11087655116946 l mu 3 0 0.33288583719181 l mu 3 1 0.79902263860222 l mu 3 2 1.43632880295711 l mu 3 3 2.24504989962753 l mu 3 4 3.23321432169776 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5