*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co4.5R 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 -7.000 grid.xmax 1.872 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 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 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=-823.6924911522672 (Hartree) NormRD= 5.4020815434663 SCF= 2 Eeigen=-822.5786616021094 (Hartree) NormRD= 5.1049936978585 SCF= 3 Eeigen=-822.2455084269454 (Hartree) NormRD= 4.9065969062552 SCF= 4 Eeigen=-818.8192645180209 (Hartree) NormRD= 2.8565625541563 SCF= 5 Eeigen=-861.1978287260424 (Hartree) NormRD= 6.0091343707204 SCF= 6 Eeigen=-842.9439150616455 (Hartree) NormRD= 2.1674309918243 SCF= 7 Eeigen=-815.8906971239653 (Hartree) NormRD= 0.1412854917276 SCF= 8 Eeigen=-813.5974783440123 (Hartree) NormRD= 0.0485946249302 SCF= 9 Eeigen=-813.5393462949044 (Hartree) NormRD= 0.0020592914681 SCF= 10 Eeigen=-812.8714876940720 (Hartree) NormRD= 0.0006999774212 SCF= 11 Eeigen=-813.4084147125551 (Hartree) NormRD= 0.0007846290443 SCF= 12 Eeigen=-813.0199490079576 (Hartree) NormRD= 0.0000134259451 SCF= 13 Eeigen=-813.0670852498370 (Hartree) NormRD= 0.0000006540092 SCF= 14 Eeigen=-813.0588233524149 (Hartree) NormRD= 0.0000001479844 SCF= 15 Eeigen=-813.0609341785552 (Hartree) NormRD= 0.0000000394567 SCF= 16 Eeigen=-813.0581287391999 (Hartree) NormRD= 0.0000000121719 SCF= 17 Eeigen=-813.0610176595477 (Hartree) NormRD= 0.0000000191488 SCF= 18 Eeigen=-813.0594423804636 (Hartree) NormRD= 0.0000000000874 SCF= 19 Eeigen=-813.0594080765222 (Hartree) NormRD= 0.0000000000623 SCF= 20 Eeigen=-813.0594011799544 (Hartree) NormRD= 0.0000000000554 SCF= 21 Eeigen=-813.0594007699066 (Hartree) NormRD= 0.0000000000549 SCF= 22 Eeigen=-813.0594005301308 (Hartree) NormRD= 0.0000000000546 SCF= 23 Eeigen=-813.0594002910976 (Hartree) NormRD= 0.0000000000544 SCF= 24 Eeigen=-813.0594000527822 (Hartree) NormRD= 0.0000000000541 SCF= 25 Eeigen=-813.0593998152036 (Hartree) NormRD= 0.0000000000538 SCF= 26 Eeigen=-813.0593995783520 (Hartree) NormRD= 0.0000000000535 SCF= 27 Eeigen=-813.0593993422249 (Hartree) NormRD= 0.0000000000532 SCF= 28 Eeigen=-813.0593991068159 (Hartree) NormRD= 0.0000000000530 SCF= 29 Eeigen=-813.0593988721239 (Hartree) NormRD= 0.0000000000527 SCF= 30 Eeigen=-813.0593986381565 (Hartree) NormRD= 0.0000000000524 SCF= 31 Eeigen=-813.0593984049063 (Hartree) NormRD= 0.0000000000521 SCF= 32 Eeigen=-813.0593981723570 (Hartree) NormRD= 0.0000000000519 SCF= 33 Eeigen=-813.0593979405272 (Hartree) NormRD= 0.0000000000516 SCF= 34 Eeigen=-813.0593977094062 (Hartree) NormRD= 0.0000000000513 SCF= 35 Eeigen=-813.0593974789909 (Hartree) NormRD= 0.0000000000511 SCF= 36 Eeigen=-813.0593972492773 (Hartree) NormRD= 0.0000000000508 SCF= 37 Eeigen=-813.0593970202690 (Hartree) NormRD= 0.0000000000505 SCF= 38 Eeigen=-813.0593967919627 (Hartree) NormRD= 0.0000000000503 SCF= 39 Eeigen=-813.0593965643483 (Hartree) NormRD= 0.0000000000500 SCF= 40 Eeigen=-813.0593963374380 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.0169489548502 n= 2 l= 0 -32.8319455700466 n= 2 l= 1 -28.1756515935597 n= 3 l= 0 -3.6244658346407 n= 3 l= 1 -2.3029117834485 n= 3 l= 2 -0.1964889998101 n= 4 l= 0 -0.0591412102376 n= 4 l= 1 0.1932688525948 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -813.0593963374380 Ekin = 1405.7317490155442 EHart = 595.8650034961267 Exc = -57.0695193600135 Eec = -3334.9706673492333 Etot = Ekin + EHart + Exc + Eec Etot = -1390.4434341975759 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.05790869831260 l mu 0 1 1.06317783703115 l mu 0 2 2.63740719750020 l mu 0 3 4.42727292814446 l mu 0 4 6.75993075605578 l mu 1 0 -2.29835484983090 l mu 1 1 0.19647899167536 l mu 1 2 1.38049046502333 l mu 1 3 3.25563636444862 l mu 1 4 5.74498738362902 l mu 2 0 -0.19040252236198 l mu 2 1 0.65958534404511 l mu 2 2 2.00952996743341 l mu 2 3 4.02927065835806 l mu 2 4 6.70417726941045 l mu 3 0 0.98316578636492 l mu 3 1 2.37308193748208 l mu 3 2 4.30966935062532 l mu 3 3 6.73709281850634 l mu 3 4 9.64254105097257 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5