*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.30000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6233.0289840438081 (Hartree) NormRD=57484.5153824637891 SCF= 2 Eeigen=-6215.5991772508578 (Hartree) NormRD=57697.2523941873151 SCF= 3 Eeigen=-6216.3599359369764 (Hartree) NormRD=57574.6365103500793 SCF= 4 Eeigen=-6455.8746879892087 (Hartree) NormRD=19291.2961504691993 SCF= 5 Eeigen=-6433.0301463354908 (Hartree) NormRD=6223.1023980009786 SCF= 6 Eeigen=-6014.9481403677128 (Hartree) NormRD=2492.2780056962733 SCF= 7 Eeigen=-5748.0165259331634 (Hartree) NormRD=716.8760862451790 SCF= 8 Eeigen=-5760.1779179442246 (Hartree) NormRD=249.4894488246085 SCF= 9 Eeigen=-5735.7275461633762 (Hartree) NormRD= 87.3623178040271 SCF= 10 Eeigen=-5723.6534923730678 (Hartree) NormRD= 30.7876295842121 SCF= 11 Eeigen=-5717.2433591686249 (Hartree) NormRD= 10.8246109616202 SCF= 12 Eeigen=-5713.9192778591187 (Hartree) NormRD= 3.8094254431995 SCF= 13 Eeigen=-5712.1148662281212 (Hartree) NormRD= 1.3421578164413 SCF= 14 Eeigen=-5711.1352299457712 (Hartree) NormRD= 0.4732443694811 SCF= 15 Eeigen=-5710.5987661633671 (Hartree) NormRD= 0.1670024387719 SCF= 16 Eeigen=-5710.3045272553736 (Hartree) NormRD= 0.0589795655147 SCF= 17 Eeigen=-5710.1427030444584 (Hartree) NormRD= 0.0208447128818 SCF= 18 Eeigen=-5710.0526077646618 (Hartree) NormRD= 0.0073720757327 SCF= 19 Eeigen=-5710.0026065703923 (Hartree) NormRD= 0.0026089169462 SCF= 20 Eeigen=-5709.9746207587250 (Hartree) NormRD= 0.0009238241824 SCF= 21 Eeigen=-5709.9589073779025 (Hartree) NormRD= 0.0003273085037 SCF= 22 Eeigen=-5709.9500529161078 (Hartree) NormRD= 0.0001159901872 SCF= 23 Eeigen=-5709.9447965918707 (Hartree) NormRD= 0.0000411349050 SCF= 24 Eeigen=-5709.9418867564191 (Hartree) NormRD= 0.0000145941657 SCF= 25 Eeigen=-5709.9402298895438 (Hartree) NormRD= 0.0000051797962 SCF= 26 Eeigen=-5709.9392913485417 (Hartree) NormRD= 0.0000018390533 SCF= 27 Eeigen=-5709.9387572770320 (Hartree) NormRD= 0.0000006531435 SCF= 28 Eeigen=-5709.9384532535041 (Hartree) NormRD= 0.0000002320260 SCF= 29 Eeigen=-5709.9382687080461 (Hartree) NormRD= 0.0000000824454 SCF= 30 Eeigen=-5709.9381717898050 (Hartree) NormRD= 0.0000000293016 SCF= 31 Eeigen=-5709.9381150862291 (Hartree) NormRD= 0.0000000104158 SCF= 32 Eeigen=-5709.9380831473709 (Hartree) NormRD= 0.0000000037031 SCF= 33 Eeigen=-5709.9380649948234 (Hartree) NormRD= 0.0000000013167 SCF= 34 Eeigen=-5709.9380547493829 (Hartree) NormRD= 0.0000000004682 SCF= 35 Eeigen=-5709.9380489828882 (Hartree) NormRD= 0.0000000001665 SCF= 36 Eeigen=-5709.9380474712962 (Hartree) NormRD= 0.0000000001095 SCF= 37 Eeigen=-5709.9380472718531 (Hartree) NormRD= 0.0000000001027 SCF= 38 Eeigen=-5709.9380472507710 (Hartree) NormRD= 0.0000000001020 SCF= 39 Eeigen=-5709.9380472446164 (Hartree) NormRD= 0.0000000001018 SCF= 40 Eeigen=-5709.9380472384828 (Hartree) NormRD= 0.0000000001016 SCF= 41 Eeigen=-5709.9380472323246 (Hartree) NormRD= 0.0000000001014 SCF= 42 Eeigen=-5709.9380472262155 (Hartree) NormRD= 0.0000000001012 SCF= 43 Eeigen=-5709.9380472200810 (Hartree) NormRD= 0.0000000001010 SCF= 44 Eeigen=-5709.9380472139710 (Hartree) NormRD= 0.0000000001008 SCF= 45 Eeigen=-5709.9380472078610 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1531.0805297286506 n= 2 l= 0 -246.5027599711062 n= 2 l= 1 -221.1053570615414 n= 3 l= 0 -53.1347340664678 n= 3 l= 1 -45.1236343313615 n= 3 l= 2 -33.4724546163154 n= 4 l= 0 -10.5111715340175 n= 4 l= 1 -7.8917388038988 n= 4 l= 2 -4.0402170895987 n= 4 l= 3 -0.0094498146577 n= 5 l= 0 -1.4005851088236 n= 5 l= 1 -0.7666077732324 n= 6 l= 0 -0.0996960332048 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5709.9380472078610 Ekin = 9815.5340692372210 EHart = 3587.2167352950578 Exc = -209.5091830353246 Eec = -22421.9490347911778 Etot = Ekin + EHart + Exc + Eec Etot = -9228.7074132942234 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.39851494926892 l mu 0 1 -0.10018590420048 l mu 0 2 0.27348484694734 l mu 0 3 0.85676584131160 l mu 0 4 1.64575419620036 l mu 1 0 -0.76445024068798 l mu 1 1 0.01330742077449 l mu 1 2 0.41338035965181 l mu 1 3 1.03183469484095 l mu 1 4 1.84806968250232 l mu 2 0 -0.05036144182407 l mu 2 1 0.22685315198708 l mu 2 2 0.69983451640611 l mu 2 3 1.36857465915835 l mu 2 4 2.21919138956433 l mu 3 0 -0.00064190274312 l mu 3 1 0.24642893783976 l mu 3 2 0.64891294755291 l mu 3 3 1.22876337759269 l mu 3 4 2.00506892934130 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5