*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K12.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.639 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 35 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 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 1.70000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.01000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 12.00000 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=-353.5095345328612 (Hartree) NormRD= 0.4742959389906 SCF= 2 Eeigen=-353.1450234327175 (Hartree) NormRD= 0.4169246914523 SCF= 3 Eeigen=-353.1373303761929 (Hartree) NormRD= 0.4097876607990 SCF= 4 Eeigen=-352.6936607702282 (Hartree) NormRD= 0.1018699669033 SCF= 5 Eeigen=-352.5497816514606 (Hartree) NormRD= 0.0149299883715 SCF= 6 Eeigen=-352.5187008896876 (Hartree) NormRD= 0.0022268348108 SCF= 7 Eeigen=-352.5069379510832 (Hartree) NormRD= 0.0003342648345 SCF= 8 Eeigen=-352.5031315603396 (Hartree) NormRD= 0.0000504424234 SCF= 9 Eeigen=-352.5017855967998 (Hartree) NormRD= 0.0000076383636 SCF= 10 Eeigen=-352.5013075911122 (Hartree) NormRD= 0.0000011598135 SCF= 11 Eeigen=-352.5011339538065 (Hartree) NormRD= 0.0000001764981 SCF= 12 Eeigen=-352.5010701302091 (Hartree) NormRD= 0.0000000269111 SCF= 13 Eeigen=-352.5010464131202 (Hartree) NormRD= 0.0000000041104 SCF= 14 Eeigen=-352.5010375257983 (Hartree) NormRD= 0.0000000006288 SCF= 15 Eeigen=-352.5010341715097 (Hartree) NormRD= 0.0000000000964 SCF= 16 Eeigen=-352.5010333703598 (Hartree) NormRD= 0.0000000000367 SCF= 17 Eeigen=-352.5010333231601 (Hartree) NormRD= 0.0000000000341 SCF= 18 Eeigen=-352.5010333214933 (Hartree) NormRD= 0.0000000000340 SCF= 19 Eeigen=-352.5010333202480 (Hartree) NormRD= 0.0000000000339 SCF= 20 Eeigen=-352.5010333189959 (Hartree) NormRD= 0.0000000000339 SCF= 21 Eeigen=-352.5010333177556 (Hartree) NormRD= 0.0000000000338 SCF= 22 Eeigen=-352.5010333165118 (Hartree) NormRD= 0.0000000000337 SCF= 23 Eeigen=-352.5010333152647 (Hartree) NormRD= 0.0000000000336 SCF= 24 Eeigen=-352.5010333140223 (Hartree) NormRD= 0.0000000000336 SCF= 25 Eeigen=-352.5010333127766 (Hartree) NormRD= 0.0000000000335 SCF= 26 Eeigen=-352.5010333115417 (Hartree) NormRD= 0.0000000000334 SCF= 27 Eeigen=-352.5010333103051 (Hartree) NormRD= 0.0000000000334 SCF= 28 Eeigen=-352.5010333090686 (Hartree) NormRD= 0.0000000000333 SCF= 29 Eeigen=-352.5010333078314 (Hartree) NormRD= 0.0000000000332 SCF= 30 Eeigen=-352.5010333066041 (Hartree) NormRD= 0.0000000000332 SCF= 31 Eeigen=-352.5010333053650 (Hartree) NormRD= 0.0000000000331 SCF= 32 Eeigen=-352.5010333041238 (Hartree) NormRD= 0.0000000000330 SCF= 33 Eeigen=-352.5010333029102 (Hartree) NormRD= 0.0000000000330 SCF= 34 Eeigen=-352.5010333016816 (Hartree) NormRD= 0.0000000000329 SCF= 35 Eeigen=-352.5010333004535 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -129.0207448305327 n= 2 l= 0 -12.9448151358655 n= 2 l= 1 -10.2937077348136 n= 3 l= 0 -1.2886827819823 n= 3 l= 1 -0.6906559898089 n= 4 l= 0 -0.0863654559574 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -352.5010333004535 Ekin = 602.9874406995229 EHart = 258.5065365654356 Exc = -31.8004572303381 Eec = -1430.4424029034053 Etot = Ekin + EHart + Exc + Eec Etot = -600.7488828687848 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.28810606803458 l mu 0 1 -0.08828447719431 l mu 0 2 0.06163339766484 l mu 0 3 0.27209626481750 l mu 0 4 0.57011072976414 l mu 1 0 -0.68951130964011 l mu 1 1 -0.02161802421468 l mu 1 2 0.12169479992696 l mu 1 3 0.34820354316117 l mu 1 4 0.65954246370037 l mu 2 0 0.01951704203348 l mu 2 1 0.10668137326197 l mu 2 2 0.26591624003467 l mu 2 3 0.51068943139038 l mu 2 4 0.83473761217699 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5