*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 6000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.80000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-564.2358755526966 (Hartree) NormRD= 0.0183058569382 SCF= 2 Eeigen=-563.5650196336525 (Hartree) NormRD= 0.0121434775128 SCF= 3 Eeigen=-563.5459841267815 (Hartree) NormRD= 0.0119829284593 SCF= 4 Eeigen=-562.1195998684220 (Hartree) NormRD= 0.0033833033347 SCF= 5 Eeigen=-561.1442653233629 (Hartree) NormRD= 0.0013482487912 SCF= 6 Eeigen=-560.6975600431189 (Hartree) NormRD= 0.0003641400218 SCF= 7 Eeigen=-560.7925951575947 (Hartree) NormRD= 0.0000194508647 SCF= 8 Eeigen=-560.6535368870636 (Hartree) NormRD= 0.0000154430899 SCF= 9 Eeigen=-560.7708090066408 (Hartree) NormRD= 0.0000157668511 SCF= 10 Eeigen=-560.7105503846323 (Hartree) NormRD= 0.0000000032834 SCF= 11 Eeigen=-560.7104113313206 (Hartree) NormRD= 0.0000000193256 SCF= 12 Eeigen=-560.7106547878830 (Hartree) NormRD= 0.0000000011991 SCF= 13 Eeigen=-560.7106174595413 (Hartree) NormRD= 0.0000000010369 SCF= 14 Eeigen=-560.7105794548766 (Hartree) NormRD= 0.0000000008759 SCF= 15 Eeigen=-560.7105471679023 (Hartree) NormRD= 0.0000000007400 SCF= 16 Eeigen=-560.7105241741606 (Hartree) NormRD= 0.0000000006417 SCF= 17 Eeigen=-560.7105099388715 (Hartree) NormRD= 0.0000000005791 SCF= 18 Eeigen=-560.7105019071163 (Hartree) NormRD= 0.0000000005429 SCF= 19 Eeigen=-560.7104976157212 (Hartree) NormRD= 0.0000000005232 SCF= 20 Eeigen=-560.7104953901652 (Hartree) NormRD= 0.0000000005129 SCF= 21 Eeigen=-560.7104942539770 (Hartree) NormRD= 0.0000000005076 SCF= 22 Eeigen=-560.7104936786069 (Hartree) NormRD= 0.0000000005049 SCF= 23 Eeigen=-560.7104933884282 (Hartree) NormRD= 0.0000000005036 SCF= 24 Eeigen=-560.7104931754744 (Hartree) NormRD= 0.0000000005026 SCF= 25 Eeigen=-560.7104929630320 (Hartree) NormRD= 0.0000000005016 SCF= 26 Eeigen=-560.7104927511011 (Hartree) NormRD= 0.0000000005006 SCF= 27 Eeigen=-560.7104925397041 (Hartree) NormRD= 0.0000000004996 SCF= 28 Eeigen=-560.7104923288110 (Hartree) NormRD= 0.0000000004986 SCF= 29 Eeigen=-560.7104921184325 (Hartree) NormRD= 0.0000000004976 SCF= 30 Eeigen=-560.7104919085693 (Hartree) NormRD= 0.0000000004966 SCF= 31 Eeigen=-560.7104916992125 (Hartree) NormRD= 0.0000000004957 SCF= 32 Eeigen=-560.7104914903724 (Hartree) NormRD= 0.0000000004947 SCF= 33 Eeigen=-560.7104912820257 (Hartree) NormRD= 0.0000000004937 SCF= 34 Eeigen=-560.7104910742071 (Hartree) NormRD= 0.0000000004927 SCF= 35 Eeigen=-560.7104908668907 (Hartree) NormRD= 0.0000000004918 SCF= 36 Eeigen=-560.7104906600706 (Hartree) NormRD= 0.0000000004908 SCF= 37 Eeigen=-560.7104904537636 (Hartree) NormRD= 0.0000000004898 SCF= 38 Eeigen=-560.7104902479479 (Hartree) NormRD= 0.0000000004888 SCF= 39 Eeigen=-560.7104900426405 (Hartree) NormRD= 0.0000000004879 SCF= 40 Eeigen=-560.7104898378318 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -195.3737973624030 n= 2 l= 0 -21.8357346930169 n= 2 l= 1 -18.4509247055210 n= 3 l= 0 -2.5172149046468 n= 3 l= 1 -1.6085680819182 n= 3 l= 2 -0.1893018099785 n= 4 l= 0 -0.1660668815638 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -560.7104898378318 Ekin = 938.5363723882087 EHart = 395.9342325038175 Exc = -42.9108006192860 Eec = -2234.3318444472443 Etot = Ekin + EHart + Exc + Eec Etot = -942.7720401745040 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.16529260465824 l mu 0 1 0.17752468230680 l mu 0 2 0.66844426372069 l mu 0 3 1.32538470469330 l mu 0 4 2.09277527135655 l mu 1 0 -1.60214928817481 l mu 1 1 -0.03270849386527 l mu 1 2 0.28988236653106 l mu 1 3 0.81418357656390 l mu 1 4 1.53571701446799 l mu 2 0 -0.18434007299534 l mu 2 1 0.15038647208866 l mu 2 2 0.52859973765315 l mu 2 3 1.10016199379813 l mu 2 4 1.86286961327760 l mu 3 0 0.27709623132300 l mu 3 1 0.68886396111759 l mu 3 2 1.27482416243738 l mu 3 3 2.03863436142026 l mu 3 4 2.97283364753988 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5