*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 69 max.ocupied.N 6 total.electron 69.0000 valence.electron 23.0000 <<< 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9879.3997851939312 (Hartree) NormRD=126612.0473461632064 SCF= 2 Eeigen=-9136.4312310163641 (Hartree) NormRD=117518.1136413206405 SCF= 3 Eeigen=-9133.2162115850133 (Hartree) NormRD=114049.6769254855171 SCF= 4 Eeigen=-9341.4035065254775 (Hartree) NormRD=38248.9141447186339 SCF= 5 Eeigen=-8556.4177471118510 (Hartree) NormRD=12059.4628471146661 SCF= 6 Eeigen=-8353.7756283993385 (Hartree) NormRD=4077.0534438450300 SCF= 7 Eeigen=-8319.1730778222372 (Hartree) NormRD=1384.6765071368075 SCF= 8 Eeigen=-8316.5329122432249 (Hartree) NormRD=474.8575221763930 SCF= 9 Eeigen=-8311.7637445737691 (Hartree) NormRD=164.5048279417843 SCF= 10 Eeigen=-8310.6917188389070 (Hartree) NormRD= 57.3946479544019 SCF= 11 Eeigen=-8308.5274135483942 (Hartree) NormRD= 20.1304714978537 SCF= 12 Eeigen=-8308.1533527089468 (Hartree) NormRD= 7.0889223500267 SCF= 13 Eeigen=-8307.0451089102353 (Hartree) NormRD= 2.5024531525089 SCF= 14 Eeigen=-8307.0465917223974 (Hartree) NormRD= 0.8858366034677 SCF= 15 Eeigen=-8306.4608107881268 (Hartree) NormRD= 0.3138363243735 SCF= 16 Eeigen=-8306.5889748743102 (Hartree) NormRD= 0.1114895681558 SCF= 17 Eeigen=-8306.2579913058180 (Hartree) NormRD= 0.0395766205679 SCF= 18 Eeigen=-8306.4004396332475 (Hartree) NormRD= 0.0141040589665 SCF= 19 Eeigen=-8306.1990225817444 (Hartree) NormRD= 0.0050121787241 SCF= 20 Eeigen=-8306.3193251026369 (Hartree) NormRD= 0.0017945227437 SCF= 21 Eeigen=-8306.1891824187460 (Hartree) NormRD= 0.0006388725130 SCF= 22 Eeigen=-8306.2812916369821 (Hartree) NormRD= 0.0002312671672 SCF= 23 Eeigen=-8306.1937982973614 (Hartree) NormRD= 0.0000830463925 SCF= 24 Eeigen=-8306.2613468368399 (Hartree) NormRD= 0.0000310526915 SCF= 25 Eeigen=-8306.2011488473254 (Hartree) NormRD= 0.0000115816276 SCF= 26 Eeigen=-8306.2496947616219 (Hartree) NormRD= 0.0000047548266 SCF= 27 Eeigen=-8306.2077567735014 (Hartree) NormRD= 0.0000020014940 SCF= 28 Eeigen=-8306.2423064617142 (Hartree) NormRD= 0.0000009992739 SCF= 29 Eeigen=-8306.2129026484017 (Hartree) NormRD= 0.0000005489930 SCF= 30 Eeigen=-8306.2382164509763 (Hartree) NormRD= 0.0000003400466 SCF= 31 Eeigen=-8306.2168228192677 (Hartree) NormRD= 0.0000002133040 SCF= 32 Eeigen=-8306.2347224464465 (Hartree) NormRD= 0.0000001472137 SCF= 33 Eeigen=-8306.2194844131118 (Hartree) NormRD= 0.0000001011824 SCF= 34 Eeigen=-8306.2322288242631 (Hartree) NormRD= 0.0000000821037 SCF= 35 Eeigen=-8306.2208496309868 (Hartree) NormRD= 0.0000000554500 SCF= 36 Eeigen=-8306.2304240092944 (Hartree) NormRD= 0.0000000394184 SCF= 37 Eeigen=-8306.2223873993735 (Hartree) NormRD= 0.0000000276921 SCF= 38 Eeigen=-8306.2291399930564 (Hartree) NormRD= 0.0000000195185 SCF= 39 Eeigen=-8306.2234667759967 (Hartree) NormRD= 0.0000000137814 SCF= 40 Eeigen=-8306.2282315265220 (Hartree) NormRD= 0.0000000097159 SCF= 41 Eeigen=-8306.2242269604685 (Hartree) NormRD= 0.0000000068617 SCF= 42 Eeigen=-8306.2275898386615 (Hartree) NormRD= 0.0000000048414 SCF= 43 Eeigen=-8306.2247627311426 (Hartree) NormRD= 0.0000000034188 SCF= 44 Eeigen=-8306.2271366552086 (Hartree) NormRD= 0.0000000024108 SCF= 45 Eeigen=-8306.2251423705384 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2166.4284432031891 n= 2 l= 0 -365.9051315451311 n= 2 l= 1 -324.3972701829647 n= 3 l= 0 -82.2014242295585 n= 3 l= 1 -69.6535666787926 n= 3 l= 2 -53.4347729859209 n= 4 l= 0 -16.1360601006150 n= 4 l= 1 -12.0015774894453 n= 4 l= 2 -6.3100450423243 n= 4 l= 3 -0.0837000758922 n= 5 l= 0 -1.9351084443677 n= 5 l= 1 -0.9843922929112 n= 6 l= 0 -0.1278430955405 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8306.2251423705384 Ekin = 14742.9408199375357 EHart = 5330.4940699037170 Exc = -277.4294765493483 Eec = -33341.9595773012625 Etot = Ekin + EHart + Exc + Eec Etot = -13545.9541640093576 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.93404714271186 l mu 0 1 -0.13186778913379 l mu 0 2 0.21874042310546 l mu 0 3 0.75603289413957 l mu 0 4 1.49344851914632 l mu 1 0 -0.98239405417742 l mu 1 1 0.00216044361101 l mu 1 2 0.37090189880047 l mu 1 3 0.95486642854083 l mu 1 4 1.73716223334744 l mu 2 0 -0.01241742056920 l mu 2 1 0.23379595086559 l mu 2 2 0.68127345345887 l mu 2 3 1.32445872332968 l mu 2 4 2.15262735970452 l mu 3 0 -0.06728231952220 l mu 3 1 0.25935135465302 l mu 3 2 0.66671212098993 l mu 3 3 1.25262988264078 l mu 3 4 2.03486939682342 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5