*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe7.0 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 2.197 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 7.00000 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=-756.3862398512701 (Hartree) NormRD= 4.5932352079185 SCF= 2 Eeigen=-755.3912672730421 (Hartree) NormRD= 4.3380897531203 SCF= 3 Eeigen=-755.1515191814129 (Hartree) NormRD= 4.1724461161827 SCF= 4 Eeigen=-752.7006542173319 (Hartree) NormRD= 1.7471186464843 SCF= 5 Eeigen=-778.5033817933490 (Hartree) NormRD= 4.0868889451493 SCF= 6 Eeigen=-763.6048689302086 (Hartree) NormRD= 0.6158212440510 SCF= 7 Eeigen=-754.9021018830343 (Hartree) NormRD= 0.1105858485957 SCF= 8 Eeigen=-750.5075382713727 (Hartree) NormRD= 0.0304352864316 SCF= 9 Eeigen=-749.2033139756580 (Hartree) NormRD= 0.0122375421364 SCF= 10 Eeigen=-749.4081191597020 (Hartree) NormRD= 0.0009080477920 SCF= 11 Eeigen=-748.9718498123932 (Hartree) NormRD= 0.0003522920107 SCF= 12 Eeigen=-749.4484255501935 (Hartree) NormRD= 0.0003826651810 SCF= 13 Eeigen=-749.1936651752803 (Hartree) NormRD= 0.0000016968562 SCF= 14 Eeigen=-749.1988999109822 (Hartree) NormRD= 0.0000006715202 SCF= 15 Eeigen=-749.1997706332376 (Hartree) NormRD= 0.0000001241265 SCF= 16 Eeigen=-749.2007701156331 (Hartree) NormRD= 0.0000000116167 SCF= 17 Eeigen=-749.2006255880409 (Hartree) NormRD= 0.0000000013175 SCF= 18 Eeigen=-749.2011733424523 (Hartree) NormRD= 0.0000000019482 SCF= 19 Eeigen=-749.2006291884089 (Hartree) NormRD= 0.0000000004483 SCF= 20 Eeigen=-749.2009564677878 (Hartree) NormRD= 0.0000000000341 SCF= 21 Eeigen=-749.2009429936137 (Hartree) NormRD= 0.0000000000186 SCF= 22 Eeigen=-749.2009428012866 (Hartree) NormRD= 0.0000000000183 SCF= 23 Eeigen=-749.2009427677258 (Hartree) NormRD= 0.0000000000183 SCF= 24 Eeigen=-749.2009427343047 (Hartree) NormRD= 0.0000000000182 SCF= 25 Eeigen=-749.2009427010171 (Hartree) NormRD= 0.0000000000182 SCF= 26 Eeigen=-749.2009426678663 (Hartree) NormRD= 0.0000000000181 SCF= 27 Eeigen=-749.2009426348471 (Hartree) NormRD= 0.0000000000181 SCF= 28 Eeigen=-749.2009426019653 (Hartree) NormRD= 0.0000000000180 SCF= 29 Eeigen=-749.2009425692135 (Hartree) NormRD= 0.0000000000180 SCF= 30 Eeigen=-749.2009425365954 (Hartree) NormRD= 0.0000000000179 SCF= 31 Eeigen=-749.2009425041106 (Hartree) NormRD= 0.0000000000179 SCF= 32 Eeigen=-749.2009424717503 (Hartree) NormRD= 0.0000000000178 SCF= 33 Eeigen=-749.2009424395360 (Hartree) NormRD= 0.0000000000178 SCF= 34 Eeigen=-749.2009424074463 (Hartree) NormRD= 0.0000000000177 SCF= 35 Eeigen=-749.2009423754835 (Hartree) NormRD= 0.0000000000177 SCF= 36 Eeigen=-749.2009423436580 (Hartree) NormRD= 0.0000000000176 SCF= 37 Eeigen=-749.2009423119572 (Hartree) NormRD= 0.0000000000176 SCF= 38 Eeigen=-749.2009422803894 (Hartree) NormRD= 0.0000000000176 SCF= 39 Eeigen=-749.2009422489491 (Hartree) NormRD= 0.0000000000175 SCF= 40 Eeigen=-749.2009422176357 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.5994393475428 n= 2 l= 0 -30.0535115471491 n= 2 l= 1 -25.6543298743700 n= 3 l= 0 -3.4197529973865 n= 3 l= 1 -2.1950830159712 n= 3 l= 2 -0.2644631669324 n= 4 l= 0 -0.1861390449186 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -749.2009422176357 Ekin = 1284.0784173909187 EHart = 538.9876898052833 Exc = -53.3034872193555 Eec = -3040.6931246436575 Etot = Ekin + EHart + Exc + Eec Etot = -1270.9305046668110 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18544526454476 l mu 0 1 0.24981058413444 l mu 0 2 0.89301526062446 l mu 0 3 1.75822535980791 l mu 0 4 2.77407336353950 l mu 1 0 -2.19122098279072 l mu 1 1 -0.01602357973967 l mu 1 2 0.39596347242334 l mu 1 3 1.07767563864364 l mu 1 4 2.01762331592102 l mu 2 0 -0.25911448544532 l mu 2 1 0.21205785654209 l mu 2 2 0.70697379593042 l mu 2 3 1.45989446184320 l mu 2 4 2.46942241367697 l mu 3 0 0.38279705716496 l mu 3 1 0.91870622007555 l mu 3 2 1.64878316268781 l mu 3 3 2.57680190911396 l mu 3 4 3.71573016115197 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5