*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh7.5 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 2.251 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 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=-3972.2637379072967 (Hartree) NormRD=17913.6722884123265 SCF= 2 Eeigen=-3318.1293814017122 (Hartree) NormRD=16974.7868444407832 SCF= 3 Eeigen=-3232.6929677084067 (Hartree) NormRD=17027.5866326239120 SCF= 4 Eeigen=-3228.4968393442177 (Hartree) NormRD=16675.7637301871437 SCF= 5 Eeigen=-3257.4199671632991 (Hartree) NormRD=5571.7368938835898 SCF= 6 Eeigen=-2966.8859222021320 (Hartree) NormRD=1683.1727474648696 SCF= 7 Eeigen=-2879.5662784654496 (Hartree) NormRD=566.6823666877032 SCF= 8 Eeigen=-2851.4267253416892 (Hartree) NormRD=191.1585549677804 SCF= 9 Eeigen=-2842.5838729754255 (Hartree) NormRD= 64.7874147144760 SCF= 10 Eeigen=-2838.3347022926505 (Hartree) NormRD= 22.1066861835797 SCF= 11 Eeigen=-2835.7157808101852 (Hartree) NormRD= 7.5893999223141 SCF= 12 Eeigen=-2834.0685560148377 (Hartree) NormRD= 2.6179924556776 SCF= 13 Eeigen=-2833.0486980191104 (Hartree) NormRD= 0.9067182092948 SCF= 14 Eeigen=-2832.4269708863717 (Hartree) NormRD= 0.3149980212320 SCF= 15 Eeigen=-2832.0516314567185 (Hartree) NormRD= 0.1097185120192 SCF= 16 Eeigen=-2831.8271138331370 (Hartree) NormRD= 0.0383008259738 SCF= 17 Eeigen=-2831.6934358778699 (Hartree) NormRD= 0.0133950124222 SCF= 18 Eeigen=-2831.6141221583439 (Hartree) NormRD= 0.0046920282501 SCF= 19 Eeigen=-2831.5671762406550 (Hartree) NormRD= 0.0016457191392 SCF= 20 Eeigen=-2831.5394341595902 (Hartree) NormRD= 0.0005778815910 SCF= 21 Eeigen=-2831.5230588943678 (Hartree) NormRD= 0.0002031108464 SCF= 22 Eeigen=-2831.5134009401199 (Hartree) NormRD= 0.0000714450705 SCF= 23 Eeigen=-2831.5077084212944 (Hartree) NormRD= 0.0000251477609 SCF= 24 Eeigen=-2831.5043549412208 (Hartree) NormRD= 0.0000088565646 SCF= 25 Eeigen=-2831.5023803036975 (Hartree) NormRD= 0.0000031205291 SCF= 26 Eeigen=-2831.5012181479528 (Hartree) NormRD= 0.0000010998979 SCF= 27 Eeigen=-2831.5005345262712 (Hartree) NormRD= 0.0000003877996 SCF= 28 Eeigen=-2831.5001326281263 (Hartree) NormRD= 0.0000001367626 SCF= 29 Eeigen=-2831.4998964803385 (Hartree) NormRD= 0.0000000482404 SCF= 30 Eeigen=-2831.4997578371913 (Hartree) NormRD= 0.0000000170185 SCF= 31 Eeigen=-2831.4996764895313 (Hartree) NormRD= 0.0000000060046 SCF= 32 Eeigen=-2831.4996287932304 (Hartree) NormRD= 0.0000000021188 SCF= 33 Eeigen=-2831.4996008791659 (Hartree) NormRD= 0.0000000007477 SCF= 34 Eeigen=-2831.4995845436256 (Hartree) NormRD= 0.0000000002639 SCF= 35 Eeigen=-2831.4995774076970 (Hartree) NormRD= 0.0000000001280 SCF= 36 Eeigen=-2831.4995761127511 (Hartree) NormRD= 0.0000000001083 SCF= 37 Eeigen=-2831.4995759631292 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-2831.4995759483618 (Hartree) NormRD= 0.0000000001059 SCF= 39 Eeigen=-2831.4995759347289 (Hartree) NormRD= 0.0000000001057 SCF= 40 Eeigen=-2831.4995759163535 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-2831.4995759052808 (Hartree) NormRD= 0.0000000001052 SCF= 42 Eeigen=-2831.4995758854552 (Hartree) NormRD= 0.0000000001050 SCF= 43 Eeigen=-2831.4995758671762 (Hartree) NormRD= 0.0000000001048 SCF= 44 Eeigen=-2831.4995758566311 (Hartree) NormRD= 0.0000000001046 SCF= 45 Eeigen=-2831.4995758489199 (Hartree) NormRD= 0.0000000001044 SCF= 46 Eeigen=-2831.4995758473028 (Hartree) NormRD= 0.0000000001042 SCF= 47 Eeigen=-2831.4995758250916 (Hartree) NormRD= 0.0000000001040 SCF= 48 Eeigen=-2831.4995758090267 (Hartree) NormRD= 0.0000000001037 SCF= 49 Eeigen=-2831.4995758050900 (Hartree) NormRD= 0.0000000001035 SCF= 50 Eeigen=-2831.4995757845409 (Hartree) NormRD= 0.0000000001033 SCF= 51 Eeigen=-2831.4995757627307 (Hartree) NormRD= 0.0000000001031 SCF= 52 Eeigen=-2831.4995757410379 (Hartree) NormRD= 0.0000000001029 SCF= 53 Eeigen=-2831.4995757338074 (Hartree) NormRD= 0.0000000001027 SCF= 54 Eeigen=-2831.4995757067431 (Hartree) NormRD= 0.0000000001025 SCF= 55 Eeigen=-2831.4995756948729 (Hartree) NormRD= 0.0000000001023 SCF= 56 Eeigen=-2831.4995756872013 (Hartree) NormRD= 0.0000000001021 SCF= 57 Eeigen=-2831.4995756744406 (Hartree) NormRD= 0.0000000001019 SCF= 58 Eeigen=-2831.4995756602320 (Hartree) NormRD= 0.0000000001017 SCF= 59 Eeigen=-2831.4995756473304 (Hartree) NormRD= 0.0000000001014 SCF= 60 Eeigen=-2831.4995756373341 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -828.0836273415646 n= 2 l= 0 -120.5974557502569 n= 2 l= 1 -108.0169073404915 n= 3 l= 0 -21.6445215216843 n= 3 l= 1 -17.7180250378644 n= 3 l= 2 -11.4959078166961 n= 4 l= 0 -3.1667874859558 n= 4 l= 1 -2.0389253267815 n= 4 l= 2 -0.4196775819110 n= 4 l= 3 0.2722983390981 n= 5 l= 0 -0.2471223063473 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2831.4995756373341 Ekin = 4569.5026312803830 EHart = 1939.3033606295976 Exc = -104.5747696358500 Eec = -11430.9528185563104 Etot = Ekin + EHart + Exc + Eec Etot = -5026.7215962821801 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.16210435690130 l mu 0 1 -0.24865953462496 l mu 0 2 0.16190942616791 l mu 0 3 0.74349526092753 l mu 0 4 1.56119003779387 l mu 1 0 -2.03367969462118 l mu 1 1 -0.07490778570066 l mu 1 2 0.29926519461078 l mu 1 3 0.91450267029114 l mu 1 4 1.76124299793417 l mu 2 0 -0.41639730297638 l mu 2 1 0.13902898124556 l mu 2 2 0.58210630507848 l mu 2 3 1.25205687197864 l mu 2 4 2.14115557324639 l mu 3 0 0.27470019377597 l mu 3 1 0.67918870525222 l mu 3 2 1.20044396553195 l mu 3 3 1.87864891105027 l mu 3 4 2.76164458205934 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5