*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 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 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 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 1.10000 local.origin.ratio 3.30000 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 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 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=-40.5146911908384 (Hartree) NormRD= 0.0033054891329 SCF= 2 Eeigen=-40.6419867559131 (Hartree) NormRD= 0.0014365685557 SCF= 3 Eeigen=-40.6416865372592 (Hartree) NormRD= 0.0014308311262 SCF= 4 Eeigen=-40.6078450480140 (Hartree) NormRD= 0.0008626010592 SCF= 5 Eeigen=-40.5858491815775 (Hartree) NormRD= 0.0005302043433 SCF= 6 Eeigen=-40.5712057520100 (Hartree) NormRD= 0.0003294679979 SCF= 7 Eeigen=-40.5612098786560 (Hartree) NormRD= 0.0002059622278 SCF= 8 Eeigen=-40.5542138921999 (Hartree) NormRD= 0.0001291704963 SCF= 9 Eeigen=-40.5491966149713 (Hartree) NormRD= 0.0000811530751 SCF= 10 Eeigen=-40.5455230045870 (Hartree) NormRD= 0.0000510340041 SCF= 11 Eeigen=-40.5427825205570 (Hartree) NormRD= 0.0000321077688 SCF= 12 Eeigen=-40.5407008702588 (Hartree) NormRD= 0.0000202078216 SCF= 13 Eeigen=-40.5391048089398 (Hartree) NormRD= 0.0000127206349 SCF= 14 Eeigen=-40.5378689055049 (Hartree) NormRD= 0.0000080084918 SCF= 15 Eeigen=-40.5369045977069 (Hartree) NormRD= 0.0000050423339 SCF= 16 Eeigen=-40.5361478767073 (Hartree) NormRD= 0.0000031750076 SCF= 17 Eeigen=-40.5355515132270 (Hartree) NormRD= 0.0000019993434 SCF= 18 Eeigen=-40.5350800421876 (Hartree) NormRD= 0.0000012590955 SCF= 19 Eeigen=-40.5347064474135 (Hartree) NormRD= 0.0000007929738 SCF= 20 Eeigen=-40.5344099129571 (Hartree) NormRD= 0.0000004997886 SCF= 21 Eeigen=-40.5341795846054 (Hartree) NormRD= 0.0000003148014 SCF= 22 Eeigen=-40.5339953556289 (Hartree) NormRD= 0.0000001980849 SCF= 23 Eeigen=-40.5338428062774 (Hartree) NormRD= 0.0000001247887 SCF= 24 Eeigen=-40.5337220247235 (Hartree) NormRD= 0.0000000786210 SCF= 25 Eeigen=-40.5336262187263 (Hartree) NormRD= 0.0000000495383 SCF= 26 Eeigen=-40.5335501208486 (Hartree) NormRD= 0.0000000312165 SCF= 27 Eeigen=-40.5334896170509 (Hartree) NormRD= 0.0000000196729 SCF= 28 Eeigen=-40.5334414768686 (Hartree) NormRD= 0.0000000123992 SCF= 29 Eeigen=-40.5334031534770 (Hartree) NormRD= 0.0000000078156 SCF= 30 Eeigen=-40.5333726330626 (Hartree) NormRD= 0.0000000049269 SCF= 31 Eeigen=-40.5333483197983 (Hartree) NormRD= 0.0000000031062 SCF= 32 Eeigen=-40.5333289470681 (Hartree) NormRD= 0.0000000019585 SCF= 33 Eeigen=-40.5333135083783 (Hartree) NormRD= 0.0000000012351 SCF= 34 Eeigen=-40.5333012032571 (Hartree) NormRD= 0.0000000007789 SCF= 35 Eeigen=-40.5332913946873 (Hartree) NormRD= 0.0000000004913 SCF= 36 Eeigen=-40.5332853042526 (Hartree) NormRD= 0.0000000003464 SCF= 37 Eeigen=-40.5332827846527 (Hartree) NormRD= 0.0000000002940 SCF= 38 Eeigen=-40.5332819795040 (Hartree) NormRD= 0.0000000002782 SCF= 39 Eeigen=-40.5332817491287 (Hartree) NormRD= 0.0000000002738 SCF= 40 Eeigen=-40.5332816855425 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7646965314483 n= 2 l= 0 -0.8587915356573 n= 2 l= 1 -0.3215763878328 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.5332816855425 Ekin = 74.2830840713215 EHart = 36.5114005349625 Exc = -7.7936452277100 Eec = -177.5670951804606 Etot = Ekin + EHart + Exc + Eec Etot = -74.5662558018866 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.85590099306718 l mu 0 1 0.25678890517394 l mu 0 2 1.28435365281971 l mu 0 3 2.82594000029653 l mu 0 4 4.83562137067956 l mu 1 0 -0.31971808304542 l mu 1 1 0.41266261169207 l mu 1 2 1.43174394894506 l mu 1 3 2.94202978817802 l mu 1 4 4.93574426584583 l mu 2 0 0.50985956378501 l mu 2 1 1.38325871195601 l mu 2 2 2.67559103656854 l mu 2 3 4.40577272647516 l mu 2 4 6.57977690472287 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5