*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.079 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 0.70000 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 3.40000 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 0.02000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-1051.8190398700931 (Hartree) NormRD= 11.1016731796631 SCF= 2 Eeigen=-1045.9937322549492 (Hartree) NormRD= 12.6359972589219 SCF= 3 Eeigen=-1045.9722877812219 (Hartree) NormRD= 12.6092654658000 SCF= 4 Eeigen=-1036.0393964875864 (Hartree) NormRD= 3.3092400021347 SCF= 5 Eeigen=-1040.6622207490500 (Hartree) NormRD= 0.4981138364269 SCF= 6 Eeigen=-1031.6848699931613 (Hartree) NormRD= 0.2515429108449 SCF= 7 Eeigen=-1044.9636823114495 (Hartree) NormRD= 0.4921789993341 SCF= 8 Eeigen=-1038.4589371879199 (Hartree) NormRD= 0.0261615480724 SCF= 9 Eeigen=-1036.7937071077135 (Hartree) NormRD= 0.0011027608974 SCF= 10 Eeigen=-1036.5512166271267 (Hartree) NormRD= 0.0004859956170 SCF= 11 Eeigen=-1036.5016299187348 (Hartree) NormRD= 0.0001364666544 SCF= 12 Eeigen=-1036.5174626030164 (Hartree) NormRD= 0.0000165538699 SCF= 13 Eeigen=-1036.4771206336625 (Hartree) NormRD= 0.0000055800676 SCF= 14 Eeigen=-1036.5347048700257 (Hartree) NormRD= 0.0000099884562 SCF= 15 Eeigen=-1036.5036945677487 (Hartree) NormRD= 0.0000001693491 SCF= 16 Eeigen=-1036.5004083290621 (Hartree) NormRD= 0.0000000338551 SCF= 17 Eeigen=-1036.5009934692375 (Hartree) NormRD= 0.0000000187834 SCF= 18 Eeigen=-1036.4991071438621 (Hartree) NormRD= 0.0000000105207 SCF= 19 Eeigen=-1036.5016999137499 (Hartree) NormRD= 0.0000000204243 SCF= 20 Eeigen=-1036.5003614561303 (Hartree) NormRD= 0.0000000003592 SCF= 21 Eeigen=-1036.5002276189743 (Hartree) NormRD= 0.0000000000942 SCF= 22 Eeigen=-1036.5001982275407 (Hartree) NormRD= 0.0000000000560 SCF= 23 Eeigen=-1036.5001963055111 (Hartree) NormRD= 0.0000000000539 SCF= 24 Eeigen=-1036.5001960776924 (Hartree) NormRD= 0.0000000000537 SCF= 25 Eeigen=-1036.5001958506728 (Hartree) NormRD= 0.0000000000534 SCF= 26 Eeigen=-1036.5001956244441 (Hartree) NormRD= 0.0000000000532 SCF= 27 Eeigen=-1036.5001953990077 (Hartree) NormRD= 0.0000000000529 SCF= 28 Eeigen=-1036.5001951743586 (Hartree) NormRD= 0.0000000000527 SCF= 29 Eeigen=-1036.5001949504899 (Hartree) NormRD= 0.0000000000524 SCF= 30 Eeigen=-1036.5001947274070 (Hartree) NormRD= 0.0000000000522 SCF= 31 Eeigen=-1036.5001945051040 (Hartree) NormRD= 0.0000000000520 SCF= 32 Eeigen=-1036.5001942835868 (Hartree) NormRD= 0.0000000000517 SCF= 33 Eeigen=-1036.5001940628179 (Hartree) NormRD= 0.0000000000515 SCF= 34 Eeigen=-1036.5001938428361 (Hartree) NormRD= 0.0000000000513 SCF= 35 Eeigen=-1036.5001936236231 (Hartree) NormRD= 0.0000000000510 SCF= 36 Eeigen=-1036.5001934051652 (Hartree) NormRD= 0.0000000000508 SCF= 37 Eeigen=-1036.5001931874770 (Hartree) NormRD= 0.0000000000506 SCF= 38 Eeigen=-1036.5001929705497 (Hartree) NormRD= 0.0000000000503 SCF= 39 Eeigen=-1036.5001927543815 (Hartree) NormRD= 0.0000000000501 SCF= 40 Eeigen=-1036.5001925389586 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.3548545782904 n= 2 l= 0 -42.4796521069364 n= 2 l= 1 -36.8749168355949 n= 3 l= 0 -4.6996663810189 n= 3 l= 1 -3.0464871495698 n= 3 l= 2 -0.3498922148958 n= 4 l= 0 -0.2022501732605 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1036.5001925389586 Ekin = 1821.3305156673557 EHart = 780.3245602750757 Exc = -68.8703388877839 Eec = -4327.2745992181535 Etot = Ekin + EHart + Exc + Eec Etot = -1794.4898621635061 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20149568538340 l mu 0 1 0.37410288934674 l mu 0 2 1.25520631686217 l mu 0 3 2.43098343148639 l mu 0 4 3.80101282435743 l mu 1 0 -3.04004098574727 l mu 1 1 0.01812490815174 l mu 1 2 0.57325703876505 l mu 1 3 1.50492583466766 l mu 1 4 2.79020465749249 l mu 2 0 -0.33992450342792 l mu 2 1 0.31577700842854 l mu 2 2 1.00328847793731 l mu 2 3 2.05353454501828 l mu 2 4 3.46580166994731 l mu 3 0 0.55107339011813 l mu 3 1 1.30180106417762 l mu 3 2 2.31427108539816 l mu 3 3 3.59135987103675 l mu 3 4 5.14220580208183 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5