*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K7.0 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 2.197 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 7.00000 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=-353.5042465222444 (Hartree) NormRD= 0.4833615146437 SCF= 2 Eeigen=-353.1417422670947 (Hartree) NormRD= 0.4248371748736 SCF= 3 Eeigen=-353.1244819887736 (Hartree) NormRD= 0.4175365965414 SCF= 4 Eeigen=-352.1321098073784 (Hartree) NormRD= 0.1040490847612 SCF= 5 Eeigen=-351.7676896854082 (Hartree) NormRD= 0.0152953173335 SCF= 6 Eeigen=-351.6692143078911 (Hartree) NormRD= 0.0022894469232 SCF= 7 Eeigen=-351.6283614918162 (Hartree) NormRD= 0.0003437109676 SCF= 8 Eeigen=-351.6132979374475 (Hartree) NormRD= 0.0000518432983 SCF= 9 Eeigen=-351.6075103394936 (Hartree) NormRD= 0.0000078434553 SCF= 10 Eeigen=-351.6052940367065 (Hartree) NormRD= 0.0000011898211 SCF= 11 Eeigen=-351.6044386448197 (Hartree) NormRD= 0.0000001808976 SCF= 12 Eeigen=-351.6041073257143 (Hartree) NormRD= 0.0000000275956 SCF= 13 Eeigen=-351.6040206764081 (Hartree) NormRD= 0.0000000042252 SCF= 14 Eeigen=-351.6039226315445 (Hartree) NormRD= 0.0000000006364 SCF= 15 Eeigen=-351.6039088595364 (Hartree) NormRD= 0.0000000000981 SCF= 16 Eeigen=-351.6039036830550 (Hartree) NormRD= 0.0000000000368 SCF= 17 Eeigen=-351.6039033821849 (Hartree) NormRD= 0.0000000000341 SCF= 18 Eeigen=-351.6039033715336 (Hartree) NormRD= 0.0000000000340 SCF= 19 Eeigen=-351.6039033638229 (Hartree) NormRD= 0.0000000000339 SCF= 20 Eeigen=-351.6039033561225 (Hartree) NormRD= 0.0000000000339 SCF= 21 Eeigen=-351.6039033484262 (Hartree) NormRD= 0.0000000000338 SCF= 22 Eeigen=-351.6039033407385 (Hartree) NormRD= 0.0000000000337 SCF= 23 Eeigen=-351.6039033330579 (Hartree) NormRD= 0.0000000000337 SCF= 24 Eeigen=-351.6039033253893 (Hartree) NormRD= 0.0000000000336 SCF= 25 Eeigen=-351.6039033177224 (Hartree) NormRD= 0.0000000000335 SCF= 26 Eeigen=-351.6039033100639 (Hartree) NormRD= 0.0000000000334 SCF= 27 Eeigen=-351.6039033024189 (Hartree) NormRD= 0.0000000000334 SCF= 28 Eeigen=-351.6039032947815 (Hartree) NormRD= 0.0000000000333 SCF= 29 Eeigen=-351.6039032871475 (Hartree) NormRD= 0.0000000000332 SCF= 30 Eeigen=-351.6039032795253 (Hartree) NormRD= 0.0000000000332 SCF= 31 Eeigen=-351.6039032719083 (Hartree) NormRD= 0.0000000000331 SCF= 32 Eeigen=-351.6039032643015 (Hartree) NormRD= 0.0000000000330 SCF= 33 Eeigen=-351.6039032566994 (Hartree) NormRD= 0.0000000000330 SCF= 34 Eeigen=-351.6039032491024 (Hartree) NormRD= 0.0000000000329 SCF= 35 Eeigen=-351.6039032415282 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.9701007215440 n= 2 l= 0 -12.8974473390227 n= 2 l= 1 -10.2465120577694 n= 3 l= 0 -1.2437777741962 n= 3 l= 1 -0.6467432137916 n= 4 l= 0 -0.0217199426362 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -351.6039032415282 Ekin = 603.1627492263240 EHart = 259.3545303068376 Exc = -31.8392606972657 Eec = -1431.3663575561550 Etot = Ekin + EHart + Exc + Eec Etot = -600.6883387202591 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.24325387999484 l mu 0 1 -0.02508901196007 l mu 0 2 0.44040122850573 l mu 0 3 1.17069631171987 l mu 0 4 2.12854702283688 l mu 1 0 -0.64563215817601 l mu 1 1 0.08845081460422 l mu 1 2 0.59393069067334 l mu 1 3 1.36234238082653 l mu 1 4 2.37176177221636 l mu 2 0 0.09324614279648 l mu 2 1 0.35653628859508 l mu 2 2 0.89746697236202 l mu 2 3 1.69360845064866 l mu 2 4 2.74453004846099 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5