*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh8.5 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 2.351 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 8.50000 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=-3972.9223044850683 (Hartree) NormRD=18132.9880881064855 SCF= 2 Eeigen=-3340.9325776563001 (Hartree) NormRD=17138.2889512591428 SCF= 3 Eeigen=-3294.9192672983359 (Hartree) NormRD=16929.1380035503644 SCF= 4 Eeigen=-3324.6277327961784 (Hartree) NormRD=5761.8580254194439 SCF= 5 Eeigen=-3064.3667644459028 (Hartree) NormRD=1764.1332877265593 SCF= 6 Eeigen=-2980.9840249171875 (Hartree) NormRD=617.2606395724499 SCF= 7 Eeigen=-2909.8453851088129 (Hartree) NormRD=213.6870896412041 SCF= 8 Eeigen=-2890.2718487755383 (Hartree) NormRD= 73.8123424955836 SCF= 9 Eeigen=-2883.3818429857924 (Hartree) NormRD= 25.5210644006763 SCF= 10 Eeigen=-2879.6126054759952 (Hartree) NormRD= 8.8540769296766 SCF= 11 Eeigen=-2877.4358323423157 (Hartree) NormRD= 3.0820734359068 SCF= 12 Eeigen=-2876.1800149295473 (Hartree) NormRD= 1.0760757906850 SCF= 13 Eeigen=-2875.4521860300847 (Hartree) NormRD= 0.3766533719737 SCF= 14 Eeigen=-2875.0293849586274 (Hartree) NormRD= 0.1321733765390 SCF= 15 Eeigen=-2874.7846274852104 (Hartree) NormRD= 0.0464647647993 SCF= 16 Eeigen=-2874.6422925936449 (Hartree) NormRD= 0.0163626752876 SCF= 17 Eeigen=-2874.5601603307523 (Hartree) NormRD= 0.0057709546790 SCF= 18 Eeigen=-2874.5125822699988 (Hartree) NormRD= 0.0020380545989 SCF= 19 Eeigen=-2874.4850596991496 (Hartree) NormRD= 0.0007205741495 SCF= 20 Eeigen=-2874.4690280193568 (Hartree) NormRD= 0.0002550154856 SCF= 21 Eeigen=-2874.4598320057194 (Hartree) NormRD= 0.0000903266841 SCF= 22 Eeigen=-2874.4544979387301 (Hartree) NormRD= 0.0000320163407 SCF= 23 Eeigen=-2874.4514156382379 (Hartree) NormRD= 0.0000113549232 SCF= 24 Eeigen=-2874.4496336528596 (Hartree) NormRD= 0.0000040291883 SCF= 25 Eeigen=-2874.4487108295652 (Hartree) NormRD= 0.0000014303391 SCF= 26 Eeigen=-2874.4481001164700 (Hartree) NormRD= 0.0000005078922 SCF= 27 Eeigen=-2874.4477627939054 (Hartree) NormRD= 0.0000001806803 SCF= 28 Eeigen=-2874.4476915513737 (Hartree) NormRD= 0.0000000642123 SCF= 29 Eeigen=-2874.4475507344023 (Hartree) NormRD= 0.0000000228108 SCF= 30 Eeigen=-2874.4474871724196 (Hartree) NormRD= 0.0000000081061 SCF= 31 Eeigen=-2874.4474480076988 (Hartree) NormRD= 0.0000000028928 SCF= 32 Eeigen=-2874.4473009412895 (Hartree) NormRD= 0.0000000010145 SCF= 33 Eeigen=-2874.4473173652063 (Hartree) NormRD= 0.0000000003935 SCF= 34 Eeigen=-2874.4474347554706 (Hartree) NormRD= 0.0000000001617 SCF= 35 Eeigen=-2874.4473734665967 (Hartree) NormRD= 0.0000000001025 SCF= 36 Eeigen=-2874.4473681654258 (Hartree) NormRD= 0.0000000000965 SCF= 37 Eeigen=-2874.4473676632520 (Hartree) NormRD= 0.0000000000959 SCF= 38 Eeigen=-2874.4473674721221 (Hartree) NormRD= 0.0000000000957 SCF= 39 Eeigen=-2874.4473672815602 (Hartree) NormRD= 0.0000000000954 SCF= 40 Eeigen=-2874.4473670915709 (Hartree) NormRD= 0.0000000000952 SCF= 41 Eeigen=-2874.4473669021363 (Hartree) NormRD= 0.0000000000950 SCF= 42 Eeigen=-2874.4473667132738 (Hartree) NormRD= 0.0000000000948 SCF= 43 Eeigen=-2874.4473665249702 (Hartree) NormRD= 0.0000000000946 SCF= 44 Eeigen=-2874.4473663372164 (Hartree) NormRD= 0.0000000000943 SCF= 45 Eeigen=-2874.4473661500215 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.7906201927017 n= 2 l= 0 -122.5504901002326 n= 2 l= 1 -109.9885682050916 n= 3 l= 0 -21.8680599264116 n= 3 l= 1 -17.7653300681335 n= 3 l= 2 -11.0372783366453 n= 4 l= 0 -3.0205199246373 n= 4 l= 1 -1.8599176183772 n= 4 l= 2 -0.2210639758606 n= 5 l= 0 -0.1637953391028 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2874.4473661500215 Ekin = 4954.3517559563043 EHart = 1950.4222027576859 Exc = -134.0610928383425 Eec = -11551.9025215689544 Etot = Ekin + EHart + Exc + Eec Etot = -4781.1896556933070 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.01882445667381 l mu 0 1 -0.16956365469854 l mu 0 2 0.14258550872260 l mu 0 3 0.57144301925299 l mu 0 4 1.18336907702244 l mu 1 0 -1.85681997289169 l mu 1 1 -0.01844071717967 l mu 1 2 0.25887517986232 l mu 1 3 0.71913110830305 l mu 1 4 1.35834631998494 l mu 2 0 -0.21880228825717 l mu 2 1 0.15075121959192 l mu 2 2 0.49444696984852 l mu 2 3 1.01114953566181 l mu 2 4 1.69206575070278 l mu 3 0 0.25911564925511 l mu 3 1 0.60246920617618 l mu 3 2 1.04604993600843 l mu 3 3 1.58604352579345 l mu 3 4 2.25474791846384 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5