*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co6.5 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 2.140 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 6.50000 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=-824.6082322045979 (Hartree) NormRD= 6.0033852550907 SCF= 2 Eeigen=-823.4955033912979 (Hartree) NormRD= 5.6977502668554 SCF= 3 Eeigen=-823.1979518696376 (Hartree) NormRD= 5.4609802275784 SCF= 4 Eeigen=-820.1669277158913 (Hartree) NormRD= 2.4285241373722 SCF= 5 Eeigen=-856.2769644822038 (Hartree) NormRD= 4.0394720468585 SCF= 6 Eeigen=-839.4013344779340 (Hartree) NormRD= 1.3561149361067 SCF= 7 Eeigen=-814.3283524290033 (Hartree) NormRD= 0.2419276658827 SCF= 8 Eeigen=-818.2068803213779 (Hartree) NormRD= 0.0143708804711 SCF= 9 Eeigen=-815.1101992196134 (Hartree) NormRD= 0.0171844548086 SCF= 10 Eeigen=-816.2690456443676 (Hartree) NormRD= 0.0013030641008 SCF= 11 Eeigen=-816.4451500420593 (Hartree) NormRD= 0.0003674090998 SCF= 12 Eeigen=-816.4705518257338 (Hartree) NormRD= 0.0001098094351 SCF= 13 Eeigen=-816.4696686716796 (Hartree) NormRD= 0.0000177913635 SCF= 14 Eeigen=-816.4834034130680 (Hartree) NormRD= 0.0000013784637 SCF= 15 Eeigen=-816.4767237926201 (Hartree) NormRD= 0.0000003130526 SCF= 16 Eeigen=-816.4921157987264 (Hartree) NormRD= 0.0000004856951 SCF= 17 Eeigen=-816.4836447321467 (Hartree) NormRD= 0.0000000019507 SCF= 18 Eeigen=-816.4840291930536 (Hartree) NormRD= 0.0000000007590 SCF= 19 Eeigen=-816.4839101623287 (Hartree) NormRD= 0.0000000001912 SCF= 20 Eeigen=-816.4837639001748 (Hartree) NormRD= 0.0000000000662 SCF= 21 Eeigen=-816.4837638626100 (Hartree) NormRD= 0.0000000000565 SCF= 22 Eeigen=-816.4837638811712 (Hartree) NormRD= 0.0000000000559 SCF= 23 Eeigen=-816.4837638851168 (Hartree) NormRD= 0.0000000000558 SCF= 24 Eeigen=-816.4837638891001 (Hartree) NormRD= 0.0000000000557 SCF= 25 Eeigen=-816.4837638931300 (Hartree) NormRD= 0.0000000000556 SCF= 26 Eeigen=-816.4837638971929 (Hartree) NormRD= 0.0000000000555 SCF= 27 Eeigen=-816.4837639012954 (Hartree) NormRD= 0.0000000000553 SCF= 28 Eeigen=-816.4837639054388 (Hartree) NormRD= 0.0000000000552 SCF= 29 Eeigen=-816.4837639096114 (Hartree) NormRD= 0.0000000000551 SCF= 30 Eeigen=-816.4837639138335 (Hartree) NormRD= 0.0000000000550 SCF= 31 Eeigen=-816.4837639180887 (Hartree) NormRD= 0.0000000000549 SCF= 32 Eeigen=-816.4837639223822 (Hartree) NormRD= 0.0000000000548 SCF= 33 Eeigen=-816.4837639267113 (Hartree) NormRD= 0.0000000000547 SCF= 34 Eeigen=-816.4837639310774 (Hartree) NormRD= 0.0000000000546 SCF= 35 Eeigen=-816.4837639354849 (Hartree) NormRD= 0.0000000000544 SCF= 36 Eeigen=-816.4837639399261 (Hartree) NormRD= 0.0000000000543 SCF= 37 Eeigen=-816.4837639444041 (Hartree) NormRD= 0.0000000000542 SCF= 38 Eeigen=-816.4837639489231 (Hartree) NormRD= 0.0000000000541 SCF= 39 Eeigen=-816.4837639534768 (Hartree) NormRD= 0.0000000000540 SCF= 40 Eeigen=-816.4837639580605 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.3779648200065 n= 2 l= 0 -32.9557859109128 n= 2 l= 1 -28.2750067703955 n= 3 l= 0 -3.7199635139795 n= 3 l= 1 -2.3947133783466 n= 3 l= 2 -0.2836084821473 n= 4 l= 0 -0.1863776003895 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -816.4837639580605 Ekin = 1407.3566241471462 EHart = 593.5106869952498 Exc = -56.9746031708201 Eec = -3335.4328794112907 Etot = Ekin + EHart + Exc + Eec Etot = -1391.5401714397149 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18567033454691 l mu 0 1 0.31348645269164 l mu 0 2 1.06865854686155 l mu 0 3 2.07393125364831 l mu 0 4 3.24408807580436 l mu 1 0 -2.38992551938453 l mu 1 1 -0.00081937987052 l mu 1 2 0.48073169779438 l mu 1 3 1.28008347587959 l mu 1 4 2.37913744568291 l mu 2 0 -0.27669336462409 l mu 2 1 0.25644416494360 l mu 2 2 0.84013803785644 l mu 2 3 1.72900077003086 l mu 2 4 2.92181851275090 l mu 3 0 0.45187021482989 l mu 3 1 1.07847979760250 l mu 3 2 1.92876681553943 l mu 3 3 3.01069201079200 l mu 3 4 4.34308855178015 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5