*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 0.01000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3972.9148228351610 (Hartree) NormRD=18136.8173730403796 SCF= 2 Eeigen=-3340.9199778591860 (Hartree) NormRD=17138.8370188602894 SCF= 3 Eeigen=-3294.9107115993475 (Hartree) NormRD=16931.2792196595874 SCF= 4 Eeigen=-3324.8336113970909 (Hartree) NormRD=5762.2503094889753 SCF= 5 Eeigen=-3064.0488058597352 (Hartree) NormRD=1764.5662414049525 SCF= 6 Eeigen=-2980.8190403272461 (Hartree) NormRD=617.2608507312287 SCF= 7 Eeigen=-2909.8017053793046 (Hartree) NormRD=213.6817016532367 SCF= 8 Eeigen=-2890.2491005555426 (Hartree) NormRD= 73.8117480555571 SCF= 9 Eeigen=-2883.3552992589480 (Hartree) NormRD= 25.5207103601417 SCF= 10 Eeigen=-2879.5721846887445 (Hartree) NormRD= 8.8545237270288 SCF= 11 Eeigen=-2877.3770217721658 (Hartree) NormRD= 3.0823351134678 SCF= 12 Eeigen=-2876.1046345524665 (Hartree) NormRD= 1.0762086590983 SCF= 13 Eeigen=-2875.3631523177314 (Hartree) NormRD= 0.3767115577024 SCF= 14 Eeigen=-2874.9313178008761 (Hartree) NormRD= 0.1321683472795 SCF= 15 Eeigen=-2874.6794044246226 (Hartree) NormRD= 0.0464635597831 SCF= 16 Eeigen=-2874.5329402357447 (Hartree) NormRD= 0.0163730055856 SCF= 17 Eeigen=-2874.4480667465359 (Hartree) NormRD= 0.0057746041626 SCF= 18 Eeigen=-2874.3985674272762 (Hartree) NormRD= 0.0020393516931 SCF= 19 Eeigen=-2874.3698759079375 (Hartree) NormRD= 0.0007211673437 SCF= 20 Eeigen=-2874.3528401886851 (Hartree) NormRD= 0.0002552205760 SCF= 21 Eeigen=-2874.3430968788475 (Hartree) NormRD= 0.0000903974231 SCF= 22 Eeigen=-2874.3374248849523 (Hartree) NormRD= 0.0000320407022 SCF= 23 Eeigen=-2874.3341387786963 (Hartree) NormRD= 0.0000113633173 SCF= 24 Eeigen=-2874.3322318541445 (Hartree) NormRD= 0.0000040320154 SCF= 25 Eeigen=-2874.3311259575485 (Hartree) NormRD= 0.0000014312496 SCF= 26 Eeigen=-2874.3304848133848 (Hartree) NormRD= 0.0000005082200 SCF= 27 Eeigen=-2874.3301133790806 (Hartree) NormRD= 0.0000001805123 SCF= 28 Eeigen=-2874.3298978088164 (Hartree) NormRD= 0.0000000641269 SCF= 29 Eeigen=-2874.3297740566986 (Hartree) NormRD= 0.0000000227851 SCF= 30 Eeigen=-2874.3297022473112 (Hartree) NormRD= 0.0000000080968 SCF= 31 Eeigen=-2874.3296609183885 (Hartree) NormRD= 0.0000000028775 SCF= 32 Eeigen=-2874.3296371286133 (Hartree) NormRD= 0.0000000010227 SCF= 33 Eeigen=-2874.3296234705017 (Hartree) NormRD= 0.0000000003635 SCF= 34 Eeigen=-2874.3296156462293 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-2874.3296140214870 (Hartree) NormRD= 0.0000000000940 SCF= 36 Eeigen=-2874.3296138444298 (Hartree) NormRD= 0.0000000000905 SCF= 37 Eeigen=-2874.3296138281175 (Hartree) NormRD= 0.0000000000902 SCF= 38 Eeigen=-2874.3296138188962 (Hartree) NormRD= 0.0000000000900 SCF= 39 Eeigen=-2874.3296138096885 (Hartree) NormRD= 0.0000000000898 SCF= 40 Eeigen=-2874.3296138004989 (Hartree) NormRD= 0.0000000000896 SCF= 41 Eeigen=-2874.3296137913057 (Hartree) NormRD= 0.0000000000895 SCF= 42 Eeigen=-2874.3296137821239 (Hartree) NormRD= 0.0000000000893 SCF= 43 Eeigen=-2874.3296137729531 (Hartree) NormRD= 0.0000000000891 SCF= 44 Eeigen=-2874.3296137637981 (Hartree) NormRD= 0.0000000000889 SCF= 45 Eeigen=-2874.3296137546554 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.7856721138030 n= 2 l= 0 -122.5475620758906 n= 2 l= 1 -109.9857569191678 n= 3 l= 0 -21.8655767081912 n= 3 l= 1 -17.7626858467267 n= 3 l= 2 -11.0349148496706 n= 4 l= 0 -3.0181048753552 n= 4 l= 1 -1.8574533027756 n= 4 l= 2 -0.2187738614685 n= 5 l= 0 -0.1610664077008 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2874.3296137546554 Ekin = 4954.3715102084170 EHart = 1950.5193627468661 Exc = -134.0634225278974 Eec = -11551.9959450133683 Etot = Ekin + EHart + Exc + Eec Etot = -4781.1684945859824 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.01641727338205 l mu 0 1 -0.16691899057330 l mu 0 2 0.17798867702081 l mu 0 3 0.67437257878184 l mu 0 4 1.37650713639447 l mu 1 0 -1.85436974942177 l mu 1 1 -0.01152786367873 l mu 1 2 0.30792683417005 l mu 1 3 0.83844343216336 l mu 1 4 1.57097523917348 l mu 2 0 -0.21652143501203 l mu 2 1 0.17438419265139 l mu 2 2 0.56998666630244 l mu 2 3 1.16084176024149 l mu 2 4 1.93759424062376 l mu 3 0 0.29104477521213 l mu 3 1 0.67472292431379 l mu 3 2 1.16496177451649 l mu 3 3 1.76792741282142 l mu 3 4 2.52782302374852 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5