*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O4.0 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 1.792 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 4.00000 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=-40.4752313540276 (Hartree) NormRD= 0.0067314577002 SCF= 2 Eeigen=-40.6023435591870 (Hartree) NormRD= 0.0042279399864 SCF= 3 Eeigen=-40.6001782310043 (Hartree) NormRD= 0.0041861529280 SCF= 4 Eeigen=-40.4400449203932 (Hartree) NormRD= 0.0017211578335 SCF= 5 Eeigen=-40.3367763003270 (Hartree) NormRD= 0.0007786818632 SCF= 6 Eeigen=-40.2695046057623 (Hartree) NormRD= 0.0003958413261 SCF= 7 Eeigen=-40.2251278951553 (Hartree) NormRD= 0.0002238584979 SCF= 8 Eeigen=-40.1954252734093 (Hartree) NormRD= 0.0001364134861 SCF= 9 Eeigen=-40.1752165507948 (Hartree) NormRD= 0.0000866560460 SCF= 10 Eeigen=-40.1612291275682 (Hartree) NormRD= 0.0000560753237 SCF= 11 Eeigen=-40.1513709898750 (Hartree) NormRD= 0.0000364903142 SCF= 12 Eeigen=-40.1442982952022 (Hartree) NormRD= 0.0000237328384 SCF= 13 Eeigen=-40.1391425922663 (Hartree) NormRD= 0.0000153888295 SCF= 14 Eeigen=-40.1353220628949 (Hartree) NormRD= 0.0000099427673 SCF= 15 Eeigen=-40.1324533504601 (Hartree) NormRD= 0.0000064011242 SCF= 16 Eeigen=-40.1302712054988 (Hartree) NormRD= 0.0000041092406 SCF= 17 Eeigen=-40.1285963397850 (Hartree) NormRD= 0.0000026314428 SCF= 18 Eeigen=-40.1272999922004 (Hartree) NormRD= 0.0000016818125 SCF= 19 Eeigen=-40.1262897592147 (Hartree) NormRD= 0.0000010732627 SCF= 20 Eeigen=-40.1254981934144 (Hartree) NormRD= 0.0000006841299 SCF= 21 Eeigen=-40.1248752908459 (Hartree) NormRD= 0.0000004361156 SCF= 22 Eeigen=-40.1243879431076 (Hartree) NormRD= 0.0000002772848 SCF= 23 Eeigen=-40.1239993084878 (Hartree) NormRD= 0.0000001763970 SCF= 24 Eeigen=-40.1236909438763 (Hartree) NormRD= 0.0000001120833 SCF= 25 Eeigen=-40.1234437771934 (Hartree) NormRD= 0.0000000713021 SCF= 26 Eeigen=-40.1232474870185 (Hartree) NormRD= 0.0000000453491 SCF= 27 Eeigen=-40.1230914104138 (Hartree) NormRD= 0.0000000288385 SCF= 28 Eeigen=-40.1229671936774 (Hartree) NormRD= 0.0000000183377 SCF= 29 Eeigen=-40.1228682638401 (Hartree) NormRD= 0.0000000116601 SCF= 30 Eeigen=-40.1227894315457 (Hartree) NormRD= 0.0000000074141 SCF= 31 Eeigen=-40.1227265890504 (Hartree) NormRD= 0.0000000047144 SCF= 32 Eeigen=-40.1226764782272 (Hartree) NormRD= 0.0000000029821 SCF= 33 Eeigen=-40.1226343798532 (Hartree) NormRD= 0.0000000019014 SCF= 34 Eeigen=-40.1226011319092 (Hartree) NormRD= 0.0000000012112 SCF= 35 Eeigen=-40.1225746190563 (Hartree) NormRD= 0.0000000007719 SCF= 36 Eeigen=-40.1225536258296 (Hartree) NormRD= 0.0000000004917 SCF= 37 Eeigen=-40.1225407722675 (Hartree) NormRD= 0.0000000003504 SCF= 38 Eeigen=-40.1225354551132 (Hartree) NormRD= 0.0000000002987 SCF= 39 Eeigen=-40.1225337370774 (Hartree) NormRD= 0.0000000002829 SCF= 40 Eeigen=-40.1225332378579 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.6983482357220 n= 2 l= 0 -0.8163125812140 n= 2 l= 1 -0.2733029009965 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.1225332378579 Ekin = 74.5175842790033 EHart = 36.8969944463164 Exc = -7.8478689341494 Eec = -178.0914166564409 Etot = Ekin + EHart + Exc + Eec Etot = -74.5247068652707 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.81349377936806 l mu 0 1 0.57308800932451 l mu 0 2 2.32093198544715 l mu 0 3 4.84684193370087 l mu 0 4 8.07055322808801 l mu 1 0 -0.27124607192600 l mu 1 1 0.77221727684247 l mu 1 2 2.46763580291791 l mu 1 3 4.95732655545956 l mu 1 4 8.22135934743374 l mu 2 0 0.80382532656369 l mu 2 1 2.19133570975478 l mu 2 2 4.26217586477999 l mu 2 3 7.04386045599901 l mu 2 4 10.54005139501970 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5