*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh7.5 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 2.251 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 7.50000 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=-3972.9069574099744 (Hartree) NormRD=18134.4428062685402 SCF= 2 Eeigen=-3340.9067419336611 (Hartree) NormRD=17138.8533271702763 SCF= 3 Eeigen=-3294.8836661731257 (Hartree) NormRD=16929.8640270942524 SCF= 4 Eeigen=-3324.6481800688784 (Hartree) NormRD=5761.9806445316308 SCF= 5 Eeigen=-3064.1539047975798 (Hartree) NormRD=1764.3121790735961 SCF= 6 Eeigen=-2980.9305543771643 (Hartree) NormRD=617.2526654283104 SCF= 7 Eeigen=-2909.8180783097851 (Hartree) NormRD=213.6817214558540 SCF= 8 Eeigen=-2890.2431229790213 (Hartree) NormRD= 73.8125730991875 SCF= 9 Eeigen=-2883.3269282317419 (Hartree) NormRD= 25.5214688074057 SCF= 10 Eeigen=-2879.5118365746735 (Hartree) NormRD= 8.8550467313077 SCF= 11 Eeigen=-2877.2839213836355 (Hartree) NormRD= 3.0826209812028 SCF= 12 Eeigen=-2875.9851336970542 (Hartree) NormRD= 1.0763408235135 SCF= 13 Eeigen=-2875.2243636540047 (Hartree) NormRD= 0.3767673863173 SCF= 14 Eeigen=-2874.7793697958991 (Hartree) NormRD= 0.1321906793096 SCF= 15 Eeigen=-2874.5185843159902 (Hartree) NormRD= 0.0464722467801 SCF= 16 Eeigen=-2874.3662664489179 (Hartree) NormRD= 0.0163661421084 SCF= 17 Eeigen=-2874.2772922872864 (Hartree) NormRD= 0.0057724504576 SCF= 18 Eeigen=-2874.2252941167512 (Hartree) NormRD= 0.0020386689667 SCF= 19 Eeigen=-2874.1949948661604 (Hartree) NormRD= 0.0007208182478 SCF= 20 Eeigen=-2874.1772962729642 (Hartree) NormRD= 0.0002551099177 SCF= 21 Eeigen=-2874.1669652390774 (Hartree) NormRD= 0.0000903624838 SCF= 22 Eeigen=-2874.1609345693805 (Hartree) NormRD= 0.0000320296627 SCF= 23 Eeigen=-2874.1574149168523 (Hartree) NormRD= 0.0000113597996 SCF= 24 Eeigen=-2874.1553612646608 (Hartree) NormRD= 0.0000040308794 SCF= 25 Eeigen=-2874.1541634394976 (Hartree) NormRD= 0.0000014308759 SCF= 26 Eeigen=-2874.1534651279676 (Hartree) NormRD= 0.0000005080943 SCF= 27 Eeigen=-2874.1530582730161 (Hartree) NormRD= 0.0000001804674 SCF= 28 Eeigen=-2874.1528214036130 (Hartree) NormRD= 0.0000000641122 SCF= 29 Eeigen=-2874.1526836191597 (Hartree) NormRD= 0.0000000227798 SCF= 30 Eeigen=-2874.1526035519710 (Hartree) NormRD= 0.0000000080948 SCF= 31 Eeigen=-2874.1525570778585 (Hartree) NormRD= 0.0000000028767 SCF= 32 Eeigen=-2874.1525301373331 (Hartree) NormRD= 0.0000000010224 SCF= 33 Eeigen=-2874.1525145428541 (Hartree) NormRD= 0.0000000003634 SCF= 34 Eeigen=-2874.1525055306547 (Hartree) NormRD= 0.0000000001291 SCF= 35 Eeigen=-2874.1525036415746 (Hartree) NormRD= 0.0000000000940 SCF= 36 Eeigen=-2874.1525034352185 (Hartree) NormRD= 0.0000000000905 SCF= 37 Eeigen=-2874.1525034162023 (Hartree) NormRD= 0.0000000000902 SCF= 38 Eeigen=-2874.1525034054494 (Hartree) NormRD= 0.0000000000900 SCF= 39 Eeigen=-2874.1525033947019 (Hartree) NormRD= 0.0000000000898 SCF= 40 Eeigen=-2874.1525033839744 (Hartree) NormRD= 0.0000000000896 SCF= 41 Eeigen=-2874.1525033732532 (Hartree) NormRD= 0.0000000000894 SCF= 42 Eeigen=-2874.1525033625476 (Hartree) NormRD= 0.0000000000893 SCF= 43 Eeigen=-2874.1525033518515 (Hartree) NormRD= 0.0000000000891 SCF= 44 Eeigen=-2874.1525033411631 (Hartree) NormRD= 0.0000000000889 SCF= 45 Eeigen=-2874.1525033304829 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.7792105474368 n= 2 l= 0 -122.5432722458870 n= 2 l= 1 -109.9815832565122 n= 3 l= 0 -21.8617685727701 n= 3 l= 1 -17.7587082106651 n= 3 l= 2 -11.0312347935670 n= 4 l= 0 -3.0143833286350 n= 4 l= 1 -1.8536912188114 n= 4 l= 2 -0.2152797960793 n= 5 l= 0 -0.1567515207879 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2874.1525033304829 Ekin = 4954.4000229647927 EHart = 1950.6742548234001 Exc = -134.0673932271952 Eec = -11552.1519828519413 Etot = Ekin + EHart + Exc + Eec Etot = -4781.1450982909437 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.01270243759338 l mu 0 1 -0.16273312274396 l mu 0 2 0.22470382575102 l mu 0 3 0.80439028107517 l mu 0 4 1.61687202150702 l mu 1 0 -1.85062300594289 l mu 1 1 -0.00172158418292 l mu 1 2 0.37075266519424 l mu 1 3 0.98797295809770 l mu 1 4 1.83470798733267 l mu 2 0 -0.21303699961713 l mu 2 1 0.20461155258319 l mu 2 2 0.66409639329860 l mu 2 3 1.34579952959138 l mu 2 4 2.23964317845542 l mu 3 0 0.32973629441692 l mu 3 1 0.76031630886530 l mu 3 2 1.30518466977674 l mu 3 3 1.98700991294219 l mu 3 4 2.86082705810077 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5