*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 4.00000 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 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.6292184048700 (Hartree) NormRD= 0.0044551950479 SCF= 2 Eeigen=-52.7422463250572 (Hartree) NormRD= 0.0019580202960 SCF= 3 Eeigen=-52.7421418029389 (Hartree) NormRD= 0.0019506511301 SCF= 4 Eeigen=-52.7144554790188 (Hartree) NormRD= 0.0004899813135 SCF= 5 Eeigen=-52.7075536483149 (Hartree) NormRD= 0.0000578280396 SCF= 6 Eeigen=-52.7029770204542 (Hartree) NormRD= 0.0000037589908 SCF= 7 Eeigen=-52.7027704039767 (Hartree) NormRD= 0.0000001760034 SCF= 8 Eeigen=-52.7019255390893 (Hartree) NormRD= 0.0000000083574 SCF= 9 Eeigen=-52.7024315356996 (Hartree) NormRD= 0.0000000029292 SCF= 10 Eeigen=-52.7019990215096 (Hartree) NormRD= 0.0000000018066 SCF= 11 Eeigen=-52.7023684701174 (Hartree) NormRD= 0.0000000013701 SCF= 12 Eeigen=-52.7020491631688 (Hartree) NormRD= 0.0000000010141 SCF= 13 Eeigen=-52.7023243771449 (Hartree) NormRD= 0.0000000009550 SCF= 14 Eeigen=-52.7020432751636 (Hartree) NormRD= 0.0000000007761 SCF= 15 Eeigen=-52.7022712173390 (Hartree) NormRD= 0.0000000004638 SCF= 16 Eeigen=-52.7021330282803 (Hartree) NormRD= 0.0000000000675 SCF= 17 Eeigen=-52.7021573765853 (Hartree) NormRD= 0.0000000000088 SCF= 18 Eeigen=-52.7021579671069 (Hartree) NormRD= 0.0000000000080 SCF= 19 Eeigen=-52.7021579975595 (Hartree) NormRD= 0.0000000000080 SCF= 20 Eeigen=-52.7021580279405 (Hartree) NormRD= 0.0000000000079 SCF= 21 Eeigen=-52.7021580582508 (Hartree) NormRD= 0.0000000000079 SCF= 22 Eeigen=-52.7021580884909 (Hartree) NormRD= 0.0000000000079 SCF= 23 Eeigen=-52.7021581186603 (Hartree) NormRD= 0.0000000000078 SCF= 24 Eeigen=-52.7021581487593 (Hartree) NormRD= 0.0000000000078 SCF= 25 Eeigen=-52.7021581787883 (Hartree) NormRD= 0.0000000000078 SCF= 26 Eeigen=-52.7021582087472 (Hartree) NormRD= 0.0000000000077 SCF= 27 Eeigen=-52.7021582386364 (Hartree) NormRD= 0.0000000000077 SCF= 28 Eeigen=-52.7021582684559 (Hartree) NormRD= 0.0000000000076 SCF= 29 Eeigen=-52.7021582982060 (Hartree) NormRD= 0.0000000000076 SCF= 30 Eeigen=-52.7021583278868 (Hartree) NormRD= 0.0000000000076 SCF= 31 Eeigen=-52.7021583574986 (Hartree) NormRD= 0.0000000000075 SCF= 32 Eeigen=-52.7021583870413 (Hartree) NormRD= 0.0000000000075 SCF= 33 Eeigen=-52.7021584165150 (Hartree) NormRD= 0.0000000000075 SCF= 34 Eeigen=-52.7021584459204 (Hartree) NormRD= 0.0000000000074 SCF= 35 Eeigen=-52.7021584752569 (Hartree) NormRD= 0.0000000000074 SCF= 36 Eeigen=-52.7021585045251 (Hartree) NormRD= 0.0000000000074 SCF= 37 Eeigen=-52.7021585337252 (Hartree) NormRD= 0.0000000000073 SCF= 38 Eeigen=-52.7021585628572 (Hartree) NormRD= 0.0000000000073 SCF= 39 Eeigen=-52.7021585919213 (Hartree) NormRD= 0.0000000000073 SCF= 40 Eeigen=-52.7021586209179 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.2288720119499 n= 2 l= 0 -1.0890742321414 n= 2 l= 1 -0.4132532265471 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.7021586209179 Ekin = 98.8750723516421 EHart = 49.6201819737227 Exc = -9.6341381658815 Eec = -238.1131426259279 Etot = Ekin + EHart + Exc + Eec Etot = -99.2520264664446 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.08812758972996 l mu 0 1 0.11404134912182 l mu 0 2 0.74291223471329 l mu 0 3 1.72991993619089 l mu 0 4 3.03227505396285 l mu 1 0 -0.41102551797140 l mu 1 1 0.24342924404813 l mu 1 2 0.90080393300240 l mu 1 3 1.90181009744134 l mu 1 4 3.23351858533009 l mu 2 0 0.37329308052940 l mu 2 1 0.98405303215023 l mu 2 2 1.87422869600292 l mu 2 3 3.05251648566645 l mu 2 4 4.52763161939779 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5