*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co7.5R 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 2.251 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 7.50000 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=-823.7994860512143 (Hartree) NormRD= 5.3177409175404 SCF= 2 Eeigen=-822.6872197559362 (Hartree) NormRD= 5.0283333774753 SCF= 3 Eeigen=-822.4619950639142 (Hartree) NormRD= 4.8327982807374 SCF= 4 Eeigen=-819.6842567660342 (Hartree) NormRD= 1.1178215218010 SCF= 5 Eeigen=-821.0284203039512 (Hartree) NormRD= 0.3604399446516 SCF= 6 Eeigen=-813.3133107037004 (Hartree) NormRD= 0.1281275277461 SCF= 7 Eeigen=-824.2823484164560 (Hartree) NormRD= 0.2634585405476 SCF= 8 Eeigen=-819.0941006215271 (Hartree) NormRD= 0.0162526156770 SCF= 9 Eeigen=-817.6293210009871 (Hartree) NormRD= 0.0003900618236 SCF= 10 Eeigen=-817.3856129541573 (Hartree) NormRD= 0.0000750723643 SCF= 11 Eeigen=-817.3459315689255 (Hartree) NormRD= 0.0000333277738 SCF= 12 Eeigen=-817.3483228726795 (Hartree) NormRD= 0.0000032964821 SCF= 13 Eeigen=-817.3417283564103 (Hartree) NormRD= 0.0000003564752 SCF= 14 Eeigen=-817.3510207465407 (Hartree) NormRD= 0.0000001767086 SCF= 15 Eeigen=-817.3386011391386 (Hartree) NormRD= 0.0000003648402 SCF= 16 Eeigen=-817.3447316486370 (Hartree) NormRD= 0.0000000131997 SCF= 17 Eeigen=-817.3459441009275 (Hartree) NormRD= 0.0000000002790 SCF= 18 Eeigen=-817.3460590964080 (Hartree) NormRD= 0.0000000001629 SCF= 19 Eeigen=-817.3460202326775 (Hartree) NormRD= 0.0000000001083 SCF= 20 Eeigen=-817.3460154121251 (Hartree) NormRD= 0.0000000001024 SCF= 21 Eeigen=-817.3460149103116 (Hartree) NormRD= 0.0000000001018 SCF= 22 Eeigen=-817.3460145434085 (Hartree) NormRD= 0.0000000001014 SCF= 23 Eeigen=-817.3460141776394 (Hartree) NormRD= 0.0000000001010 SCF= 24 Eeigen=-817.3460138130076 (Hartree) NormRD= 0.0000000001005 SCF= 25 Eeigen=-817.3460134494982 (Hartree) NormRD= 0.0000000001001 SCF= 26 Eeigen=-817.3460130871078 (Hartree) NormRD= 0.0000000000997 SCF= 27 Eeigen=-817.3460127258480 (Hartree) NormRD= 0.0000000000992 SCF= 28 Eeigen=-817.3460123657028 (Hartree) NormRD= 0.0000000000988 SCF= 29 Eeigen=-817.3460120066600 (Hartree) NormRD= 0.0000000000984 SCF= 30 Eeigen=-817.3460116487414 (Hartree) NormRD= 0.0000000000980 SCF= 31 Eeigen=-817.3460112919242 (Hartree) NormRD= 0.0000000000976 SCF= 32 Eeigen=-817.3460109362024 (Hartree) NormRD= 0.0000000000972 SCF= 33 Eeigen=-817.3460105815940 (Hartree) NormRD= 0.0000000000967 SCF= 34 Eeigen=-817.3460102280733 (Hartree) NormRD= 0.0000000000963 SCF= 35 Eeigen=-817.3460098756459 (Hartree) NormRD= 0.0000000000959 SCF= 36 Eeigen=-817.3460095243045 (Hartree) NormRD= 0.0000000000955 SCF= 37 Eeigen=-817.3460091740561 (Hartree) NormRD= 0.0000000000951 SCF= 38 Eeigen=-817.3460088248859 (Hartree) NormRD= 0.0000000000947 SCF= 39 Eeigen=-817.3460084767949 (Hartree) NormRD= 0.0000000000943 SCF= 40 Eeigen=-817.3460081297744 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.1906754590749 n= 2 l= 0 -32.9902363655251 n= 2 l= 1 -28.3345541518254 n= 3 l= 0 -3.7781683793681 n= 3 l= 1 -2.4562155732649 n= 3 l= 2 -0.3433112922271 n= 4 l= 0 -0.2283299904352 n= 4 l= 1 -0.0517203352716 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -817.3460081297744 Ekin = 1404.7289578098412 EHart = 591.8451580000345 Exc = -56.9031352859313 Eec = -3330.4297551988961 Etot = Ekin + EHart + Exc + Eec Etot = -1390.7587746749516 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22758213956907 l mu 0 1 0.16545601845462 l mu 0 2 0.70642765775638 l mu 0 3 1.45447985925964 l mu 0 4 2.35467334375974 l mu 1 0 -2.45185993863574 l mu 1 1 -0.05045445805750 l mu 1 2 0.29637939131934 l mu 1 3 0.87024665423412 l mu 1 4 1.66925010591041 l mu 2 0 -0.33773132566633 l mu 2 1 0.16132783226584 l mu 2 2 0.57441190024360 l mu 2 3 1.20564565651291 l mu 2 4 2.05198419344613 l mu 3 0 0.32144591151995 l mu 3 1 0.79303757524310 l mu 3 2 1.44944036957752 l mu 3 3 2.29911943959936 l mu 3 4 3.34276395156862 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5