*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co8.0 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 2.303 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 8.00000 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=-824.6201937917973 (Hartree) NormRD= 5.9892075600332 SCF= 2 Eeigen=-823.5073981239930 (Hartree) NormRD= 5.6849078192294 SCF= 3 Eeigen=-823.2203776387752 (Hartree) NormRD= 5.4483259346451 SCF= 4 Eeigen=-820.3022964404502 (Hartree) NormRD= 2.3174739747464 SCF= 5 Eeigen=-854.8274158920542 (Hartree) NormRD= 3.6299065620670 SCF= 6 Eeigen=-838.5424346903776 (Hartree) NormRD= 1.2199335870189 SCF= 7 Eeigen=-813.7220148244000 (Hartree) NormRD= 0.4117056346224 SCF= 8 Eeigen=-826.6086968901415 (Hartree) NormRD= 0.4114445173925 SCF= 9 Eeigen=-805.2477175076432 (Hartree) NormRD= 1.3395893756638 SCF= 10 Eeigen=-814.3926324952504 (Hartree) NormRD= 0.0756651390535 SCF= 11 Eeigen=-816.1244075816292 (Hartree) NormRD= 0.0140025133443 SCF= 12 Eeigen=-816.8277324413500 (Hartree) NormRD= 0.0023465161398 SCF= 13 Eeigen=-816.9924120051361 (Hartree) NormRD= 0.0005174439141 SCF= 14 Eeigen=-816.9894481509334 (Hartree) NormRD= 0.0001252763526 SCF= 15 Eeigen=-816.9744312780496 (Hartree) NormRD= 0.0000197367936 SCF= 16 Eeigen=-816.9750988143052 (Hartree) NormRD= 0.0000018577900 SCF= 17 Eeigen=-816.9728841834526 (Hartree) NormRD= 0.0000002199843 SCF= 18 Eeigen=-816.9773974112305 (Hartree) NormRD= 0.0000000308923 SCF= 19 Eeigen=-816.9727551280378 (Hartree) NormRD= 0.0000000640797 SCF= 20 Eeigen=-816.9753596553196 (Hartree) NormRD= 0.0000000021131 SCF= 21 Eeigen=-816.9758293636254 (Hartree) NormRD= 0.0000000001458 SCF= 22 Eeigen=-816.9759152690898 (Hartree) NormRD= 0.0000000000508 SCF= 23 Eeigen=-816.9759110422399 (Hartree) NormRD= 0.0000000000462 SCF= 24 Eeigen=-816.9759108639338 (Hartree) NormRD= 0.0000000000460 SCF= 25 Eeigen=-816.9759107813228 (Hartree) NormRD= 0.0000000000459 SCF= 26 Eeigen=-816.9759106990800 (Hartree) NormRD= 0.0000000000458 SCF= 27 Eeigen=-816.9759106171616 (Hartree) NormRD= 0.0000000000457 SCF= 28 Eeigen=-816.9759105355938 (Hartree) NormRD= 0.0000000000456 SCF= 29 Eeigen=-816.9759104543606 (Hartree) NormRD= 0.0000000000455 SCF= 30 Eeigen=-816.9759103734640 (Hartree) NormRD= 0.0000000000454 SCF= 31 Eeigen=-816.9759102928999 (Hartree) NormRD= 0.0000000000453 SCF= 32 Eeigen=-816.9759102126842 (Hartree) NormRD= 0.0000000000452 SCF= 33 Eeigen=-816.9759101327974 (Hartree) NormRD= 0.0000000000451 SCF= 34 Eeigen=-816.9759100532426 (Hartree) NormRD= 0.0000000000450 SCF= 35 Eeigen=-816.9759099740168 (Hartree) NormRD= 0.0000000000449 SCF= 36 Eeigen=-816.9759098951220 (Hartree) NormRD= 0.0000000000449 SCF= 37 Eeigen=-816.9759098165601 (Hartree) NormRD= 0.0000000000448 SCF= 38 Eeigen=-816.9759097383276 (Hartree) NormRD= 0.0000000000447 SCF= 39 Eeigen=-816.9759096604238 (Hartree) NormRD= 0.0000000000446 SCF= 40 Eeigen=-816.9759095828307 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.3999498909195 n= 2 l= 0 -32.9740768265216 n= 2 l= 1 -28.2932142575534 n= 3 l= 0 -3.7380332707388 n= 3 l= 1 -2.4129075476006 n= 3 l= 2 -0.3009544588997 n= 4 l= 0 -0.2041887816244 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -816.9759095828307 Ekin = 1407.2599843317330 EHart = 593.0482177252596 Exc = -56.9567323210613 Eec = -3334.9265622608550 Etot = Ekin + EHart + Exc + Eec Etot = -1391.5750925249235 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20353942273142 l mu 0 1 0.14664001416331 l mu 0 2 0.61244145643555 l mu 0 3 1.26973865175193 l mu 0 4 2.08287612246628 l mu 1 0 -2.40818758135417 l mu 1 1 -0.03524407659023 l mu 1 2 0.26425680032303 l mu 1 3 0.75857896984778 l mu 1 4 1.45041433874438 l mu 2 0 -0.29404036513972 l mu 2 1 0.15569510894510 l mu 2 2 0.51721771921969 l mu 2 3 1.07373619038868 l mu 2 4 1.82232354208780 l mu 3 0 0.29738394869691 l mu 3 1 0.70907943875102 l mu 3 2 1.27370658304292 l mu 3 3 1.98894718182169 l mu 3 4 2.85869979117119 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5