*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh3.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.705 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 1.40000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 3.50000 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=-3972.1624101103057 (Hartree) NormRD=17906.6316254403973 SCF= 2 Eeigen=-3317.9621993363307 (Hartree) NormRD=16978.0441866662513 SCF= 3 Eeigen=-3232.3575705760577 (Hartree) NormRD=17021.1246310651986 SCF= 4 Eeigen=-3228.1123035427995 (Hartree) NormRD=16665.6035470797397 SCF= 5 Eeigen=-3256.2954643411995 (Hartree) NormRD=5568.1346410289534 SCF= 6 Eeigen=-2966.3216506086969 (Hartree) NormRD=1682.4745814391699 SCF= 7 Eeigen=-2877.6285031959669 (Hartree) NormRD=566.7195677091235 SCF= 8 Eeigen=-2843.8811398347862 (Hartree) NormRD=191.4267306908993 SCF= 9 Eeigen=-2828.7927629443407 (Hartree) NormRD= 64.9759538173931 SCF= 10 Eeigen=-2820.4370688042150 (Hartree) NormRD= 22.1886345434918 SCF= 11 Eeigen=-2815.2956174321712 (Hartree) NormRD= 7.6204449193203 SCF= 12 Eeigen=-2812.0621266762146 (Hartree) NormRD= 2.6296081262072 SCF= 13 Eeigen=-2810.0386364185874 (Hartree) NormRD= 0.9108908237822 SCF= 14 Eeigen=-2808.7836970930939 (Hartree) NormRD= 0.3165367243195 SCF= 15 Eeigen=-2808.0114890864302 (Hartree) NormRD= 0.1103112572869 SCF= 16 Eeigen=-2807.5395365255495 (Hartree) NormRD= 0.0385170167384 SCF= 17 Eeigen=-2807.2521670222113 (Hartree) NormRD= 0.0134742256244 SCF= 18 Eeigen=-2807.0774195716017 (Hartree) NormRD= 0.0047206053182 SCF= 19 Eeigen=-2806.9717794809003 (Hartree) NormRD= 0.0016559578439 SCF= 20 Eeigen=-2806.9079844061553 (Hartree) NormRD= 0.0005815249707 SCF= 21 Eeigen=-2806.8695089691746 (Hartree) NormRD= 0.0002043982365 SCF= 22 Eeigen=-2806.8463311138235 (Hartree) NormRD= 0.0000718966778 SCF= 23 Eeigen=-2806.8323823775240 (Hartree) NormRD= 0.0000253049913 SCF= 24 Eeigen=-2806.8239948901587 (Hartree) NormRD= 0.0000089108748 SCF= 25 Eeigen=-2806.8189549810654 (Hartree) NormRD= 0.0000031391320 SCF= 26 Eeigen=-2806.8159284927397 (Hartree) NormRD= 0.0000011062123 SCF= 27 Eeigen=-2806.8141120347709 (Hartree) NormRD= 0.0000003899213 SCF= 28 Eeigen=-2806.8130223322851 (Hartree) NormRD= 0.0000001377985 SCF= 29 Eeigen=-2806.8125001197109 (Hartree) NormRD= 0.0000000486084 SCF= 30 Eeigen=-2806.8121229234348 (Hartree) NormRD= 0.0000000170828 SCF= 31 Eeigen=-2806.8117565202215 (Hartree) NormRD= 0.0000000060024 SCF= 32 Eeigen=-2806.8116000405280 (Hartree) NormRD= 0.0000000021163 SCF= 33 Eeigen=-2806.8115153530580 (Hartree) NormRD= 0.0000000007466 SCF= 34 Eeigen=-2806.8114658546074 (Hartree) NormRD= 0.0000000002634 SCF= 35 Eeigen=-2806.8114437757877 (Hartree) NormRD= 0.0000000001279 SCF= 36 Eeigen=-2806.8114397056411 (Hartree) NormRD= 0.0000000001083 SCF= 37 Eeigen=-2806.8114392235843 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-2806.8114391705431 (Hartree) NormRD= 0.0000000001058 SCF= 39 Eeigen=-2806.8114391388158 (Hartree) NormRD= 0.0000000001056 SCF= 40 Eeigen=-2806.8114390820324 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-2806.8114390327742 (Hartree) NormRD= 0.0000000001052 SCF= 42 Eeigen=-2806.8114389787875 (Hartree) NormRD= 0.0000000001050 SCF= 43 Eeigen=-2806.8114389404618 (Hartree) NormRD= 0.0000000001048 SCF= 44 Eeigen=-2806.8114388824788 (Hartree) NormRD= 0.0000000001046 SCF= 45 Eeigen=-2806.8114388430554 (Hartree) NormRD= 0.0000000001043 SCF= 46 Eeigen=-2806.8114387895212 (Hartree) NormRD= 0.0000000001041 SCF= 47 Eeigen=-2806.8114387540786 (Hartree) NormRD= 0.0000000001039 SCF= 48 Eeigen=-2806.8114387099895 (Hartree) NormRD= 0.0000000001037 SCF= 49 Eeigen=-2806.8114386524285 (Hartree) NormRD= 0.0000000001035 SCF= 50 Eeigen=-2806.8114386065818 (Hartree) NormRD= 0.0000000001033 SCF= 51 Eeigen=-2806.8114385645899 (Hartree) NormRD= 0.0000000001031 SCF= 52 Eeigen=-2806.8114385067415 (Hartree) NormRD= 0.0000000001029 SCF= 53 Eeigen=-2806.8114384557475 (Hartree) NormRD= 0.0000000001027 SCF= 54 Eeigen=-2806.8114384027954 (Hartree) NormRD= 0.0000000001025 SCF= 55 Eeigen=-2806.8114383578177 (Hartree) NormRD= 0.0000000001023 SCF= 56 Eeigen=-2806.8114383087723 (Hartree) NormRD= 0.0000000001020 SCF= 57 Eeigen=-2806.8114382632507 (Hartree) NormRD= 0.0000000001018 SCF= 58 Eeigen=-2806.8114382185286 (Hartree) NormRD= 0.0000000001016 SCF= 59 Eeigen=-2806.8114381699711 (Hartree) NormRD= 0.0000000001014 SCF= 60 Eeigen=-2806.8114381348068 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -827.5071715226347 n= 2 l= 0 -120.0451800846445 n= 2 l= 1 -107.4667868870719 n= 3 l= 0 -21.0980592056244 n= 3 l= 1 -17.1694735718065 n= 3 l= 2 -10.9510050237877 n= 4 l= 0 -2.6526274766065 n= 4 l= 1 -1.5357728174037 n= 4 l= 2 0.0656555670888 n= 4 l= 3 1.4127291434836 n= 5 l= 0 0.4645702266784 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2806.8114381348068 Ekin = 4858.2818448878152 EHart = 1962.3143383903962 Exc = -105.2673106308784 Eec = -11455.3985573089376 Etot = Ekin + EHart + Exc + Eec Etot = -4740.0696846616047 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.64833289984791 l mu 0 1 0.45933015603119 l mu 0 2 2.90329947999455 l mu 0 3 6.45389830489388 l mu 0 4 10.80391632190207 l mu 1 0 -1.53099772996780 l mu 1 1 0.85709216099733 l mu 1 2 3.41770237592678 l mu 1 3 7.05323697109358 l mu 1 4 11.58176208785414 l mu 2 0 0.06958836896496 l mu 2 1 1.64347165734668 l mu 2 2 4.33390288601055 l mu 2 3 8.05494226481058 l mu 2 4 12.76536294249207 l mu 3 0 1.42045422665484 l mu 3 1 2.97575221147484 l mu 3 2 5.61348581558821 l mu 3 3 9.47756921672003 l mu 3 4 14.46910805622278 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5