*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 1.792 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 0.80000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.00000 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=-824.5521676238318 (Hartree) NormRD= 6.2022966010117 SCF= 2 Eeigen=-823.4327148947236 (Hartree) NormRD= 5.8857025936243 SCF= 3 Eeigen=-822.9931114835560 (Hartree) NormRD= 5.6382474740069 SCF= 4 Eeigen=-818.5970773718811 (Hartree) NormRD= 3.6081814571219 SCF= 5 Eeigen=-870.1864042823926 (Hartree) NormRD= 10.7139505278234 SCF= 6 Eeigen=-848.2871966096034 (Hartree) NormRD= 2.9564931721630 SCF= 7 Eeigen=-826.2786342659293 (Hartree) NormRD= 0.3867026133492 SCF= 8 Eeigen=-815.8536413743759 (Hartree) NormRD= 0.0813751772915 SCF= 9 Eeigen=-812.4706887789602 (Hartree) NormRD= 0.0391540752957 SCF= 10 Eeigen=-811.7407971885657 (Hartree) NormRD= 0.0014007343361 SCF= 11 Eeigen=-810.8787705923231 (Hartree) NormRD= 0.0008101463617 SCF= 12 Eeigen=-811.6482508466860 (Hartree) NormRD= 0.0013850726899 SCF= 13 Eeigen=-811.2562831175866 (Hartree) NormRD= 0.0000305722381 SCF= 14 Eeigen=-811.1956665836464 (Hartree) NormRD= 0.0000005572808 SCF= 15 Eeigen=-811.1870735317465 (Hartree) NormRD= 0.0000000389215 SCF= 16 Eeigen=-811.1858029395826 (Hartree) NormRD= 0.0000000175907 SCF= 17 Eeigen=-811.1843599972469 (Hartree) NormRD= 0.0000000028498 SCF= 18 Eeigen=-811.1844978852795 (Hartree) NormRD= 0.0000000007110 SCF= 19 Eeigen=-811.1837694928345 (Hartree) NormRD= 0.0000000008313 SCF= 20 Eeigen=-811.1841408097803 (Hartree) NormRD= 0.0000000000080 SCF= 21 Eeigen=-811.1841138884918 (Hartree) NormRD= 0.0000000000016 SCF= 22 Eeigen=-811.1841138558557 (Hartree) NormRD= 0.0000000000016 SCF= 23 Eeigen=-811.1841138425389 (Hartree) NormRD= 0.0000000000016 SCF= 24 Eeigen=-811.1841138292397 (Hartree) NormRD= 0.0000000000016 SCF= 25 Eeigen=-811.1841138159627 (Hartree) NormRD= 0.0000000000016 SCF= 26 Eeigen=-811.1841138027113 (Hartree) NormRD= 0.0000000000016 SCF= 27 Eeigen=-811.1841137894734 (Hartree) NormRD= 0.0000000000016 SCF= 28 Eeigen=-811.1841137762625 (Hartree) NormRD= 0.0000000000016 SCF= 29 Eeigen=-811.1841137630730 (Hartree) NormRD= 0.0000000000016 SCF= 30 Eeigen=-811.1841137498988 (Hartree) NormRD= 0.0000000000016 SCF= 31 Eeigen=-811.1841137367544 (Hartree) NormRD= 0.0000000000016 SCF= 32 Eeigen=-811.1841137236291 (Hartree) NormRD= 0.0000000000016 SCF= 33 Eeigen=-811.1841137105257 (Hartree) NormRD= 0.0000000000016 SCF= 34 Eeigen=-811.1841136974373 (Hartree) NormRD= 0.0000000000016 SCF= 35 Eeigen=-811.1841136843742 (Hartree) NormRD= 0.0000000000016 SCF= 36 Eeigen=-811.1841136713314 (Hartree) NormRD= 0.0000000000016 SCF= 37 Eeigen=-811.1841136583106 (Hartree) NormRD= 0.0000000000016 SCF= 38 Eeigen=-811.1841136453156 (Hartree) NormRD= 0.0000000000016 SCF= 39 Eeigen=-811.1841136323376 (Hartree) NormRD= 0.0000000000016 SCF= 40 Eeigen=-811.1841136193724 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.1640808394372 n= 2 l= 0 -32.7555559061421 n= 2 l= 1 -28.0744213283774 n= 3 l= 0 -3.5306860857397 n= 3 l= 1 -2.2070052021644 n= 3 l= 2 -0.1037378151966 n= 4 l= 0 0.0656279664459 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -811.1841136193724 Ekin = 1408.8475863379579 EHart = 598.4737187429166 Exc = -57.2023989476393 Eec = -3341.2558503041173 Etot = Ekin + EHart + Exc + Eec Etot = -1391.1369441708821 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.06715973254538 l mu 0 1 1.55239750249133 l mu 0 2 3.50371378736675 l mu 0 3 5.78458608865048 l mu 0 4 8.77763997541872 l mu 1 0 -2.20231147904029 l mu 1 1 0.35896409959191 l mu 1 2 1.94960866769089 l mu 1 3 4.40224563743039 l mu 1 4 7.61594042142286 l mu 2 0 -0.09689481079613 l mu 2 1 0.94215532800494 l mu 2 2 2.80504011261348 l mu 2 3 5.57041640134305 l mu 2 4 9.08807423377644 l mu 3 0 1.26276409908380 l mu 3 1 2.91311174107223 l mu 3 2 5.20737520531506 l mu 3 3 8.29421925740200 l mu 3 4 12.18727853972084 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5