*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh4.0 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 1.792 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 4.00000 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=-3972.1788881307284 (Hartree) NormRD=17914.4384494945152 SCF= 2 Eeigen=-3317.9893246072579 (Hartree) NormRD=16979.0595711224341 SCF= 3 Eeigen=-3232.4550122385654 (Hartree) NormRD=17025.7958840474021 SCF= 4 Eeigen=-3228.2415969630069 (Hartree) NormRD=16672.6224381149223 SCF= 5 Eeigen=-3256.9048718536319 (Hartree) NormRD=5570.3769123694128 SCF= 6 Eeigen=-2966.2946225907667 (Hartree) NormRD=1683.0177539693871 SCF= 7 Eeigen=-2878.7719530346330 (Hartree) NormRD=566.7487066298497 SCF= 8 Eeigen=-2847.5648086432207 (Hartree) NormRD=191.3323647198091 SCF= 9 Eeigen=-2834.5853491724906 (Hartree) NormRD= 64.9061028588575 SCF= 10 Eeigen=-2827.4883678735091 (Hartree) NormRD= 22.1571653514688 SCF= 11 Eeigen=-2823.0565267969027 (Hartree) NormRD= 7.6080839200282 SCF= 12 Eeigen=-2820.2351848873864 (Hartree) NormRD= 2.6250825122711 SCF= 13 Eeigen=-2818.4591899856400 (Hartree) NormRD= 0.9093829038896 SCF= 14 Eeigen=-2817.3552815860075 (Hartree) NormRD= 0.3159782604687 SCF= 15 Eeigen=-2816.6756351754148 (Hartree) NormRD= 0.1100768393620 SCF= 16 Eeigen=-2816.2603285252935 (Hartree) NormRD= 0.0384308646335 SCF= 17 Eeigen=-2816.0078074692633 (Hartree) NormRD= 0.0134417812904 SCF= 18 Eeigen=-2815.8548253487425 (Hartree) NormRD= 0.0047083717828 SCF= 19 Eeigen=-2815.7622050864493 (Hartree) NormRD= 0.0016514754073 SCF= 20 Eeigen=-2815.7064310501091 (Hartree) NormRD= 0.0005798828848 SCF= 21 Eeigen=-2815.6728677515657 (Hartree) NormRD= 0.0002037973336 SCF= 22 Eeigen=-2815.6526923540646 (Hartree) NormRD= 0.0000716771041 SCF= 23 Eeigen=-2815.6405763007497 (Hartree) NormRD= 0.0000252248890 SCF= 24 Eeigen=-2815.6333061287651 (Hartree) NormRD= 0.0000088817029 SCF= 25 Eeigen=-2815.6289466907569 (Hartree) NormRD= 0.0000031285264 SCF= 26 Eeigen=-2815.6263342196339 (Hartree) NormRD= 0.0000011023631 SCF= 27 Eeigen=-2815.6247694114932 (Hartree) NormRD= 0.0000003885267 SCF= 28 Eeigen=-2815.6238325571503 (Hartree) NormRD= 0.0000001369630 SCF= 29 Eeigen=-2815.6232718991564 (Hartree) NormRD= 0.0000000482893 SCF= 30 Eeigen=-2815.6229364797155 (Hartree) NormRD= 0.0000000170273 SCF= 31 Eeigen=-2815.6227358802835 (Hartree) NormRD= 0.0000000060045 SCF= 32 Eeigen=-2815.6226159489579 (Hartree) NormRD= 0.0000000021175 SCF= 33 Eeigen=-2815.6225442517339 (Hartree) NormRD= 0.0000000007468 SCF= 34 Eeigen=-2815.6225014297784 (Hartree) NormRD= 0.0000000002634 SCF= 35 Eeigen=-2815.6224823241796 (Hartree) NormRD= 0.0000000001278 SCF= 36 Eeigen=-2815.6224788071781 (Hartree) NormRD= 0.0000000001082 SCF= 37 Eeigen=-2815.6224783925627 (Hartree) NormRD= 0.0000000001060 SCF= 38 Eeigen=-2815.6224783415455 (Hartree) NormRD= 0.0000000001058 SCF= 39 Eeigen=-2815.6224783050475 (Hartree) NormRD= 0.0000000001056 SCF= 40 Eeigen=-2815.6224782622367 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-2815.6224782193822 (Hartree) NormRD= 0.0000000001051 SCF= 42 Eeigen=-2815.6224781766005 (Hartree) NormRD= 0.0000000001049 SCF= 43 Eeigen=-2815.6224781368346 (Hartree) NormRD= 0.0000000001047 SCF= 44 Eeigen=-2815.6224780910306 (Hartree) NormRD= 0.0000000001045 SCF= 45 Eeigen=-2815.6224780467874 (Hartree) NormRD= 0.0000000001043 SCF= 46 Eeigen=-2815.6224780036805 (Hartree) NormRD= 0.0000000001041 SCF= 47 Eeigen=-2815.6224779601316 (Hartree) NormRD= 0.0000000001039 SCF= 48 Eeigen=-2815.6224779325321 (Hartree) NormRD= 0.0000000001037 SCF= 49 Eeigen=-2815.6224778804294 (Hartree) NormRD= 0.0000000001035 SCF= 50 Eeigen=-2815.6224778521587 (Hartree) NormRD= 0.0000000001032 SCF= 51 Eeigen=-2815.6224777999860 (Hartree) NormRD= 0.0000000001030 SCF= 52 Eeigen=-2815.6224777736284 (Hartree) NormRD= 0.0000000001028 SCF= 53 Eeigen=-2815.6224777398184 (Hartree) NormRD= 0.0000000001026 SCF= 54 Eeigen=-2815.6224777102111 (Hartree) NormRD= 0.0000000001024 SCF= 55 Eeigen=-2815.6224776618060 (Hartree) NormRD= 0.0000000001022 SCF= 56 Eeigen=-2815.6224776101426 (Hartree) NormRD= 0.0000000001020 SCF= 57 Eeigen=-2815.6224775710184 (Hartree) NormRD= 0.0000000001018 SCF= 58 Eeigen=-2815.6224775364803 (Hartree) NormRD= 0.0000000001016 SCF= 59 Eeigen=-2815.6224774858679 (Hartree) NormRD= 0.0000000001014 SCF= 60 Eeigen=-2815.6224774444413 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -827.7133602443541 n= 2 l= 0 -120.2494801502702 n= 2 l= 1 -107.6704643852495 n= 3 l= 0 -21.2979867467987 n= 3 l= 1 -17.3697097151897 n= 3 l= 2 -11.1512709176519 n= 4 l= 0 -2.8278500544652 n= 4 l= 1 -1.7045167834015 n= 4 l= 2 -0.1013877263789 n= 4 l= 3 1.0806749966383 n= 5 l= 0 0.1647705149132 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2815.6224774444413 Ekin = 4856.3940133947281 EHart = 1954.1118874912054 Exc = -104.9784228159364 Eec = -11446.2959118174385 Etot = Ekin + EHart + Exc + Eec Etot = -4740.7684337474411 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.82347297831990 l mu 0 1 0.16164557934527 l mu 0 2 1.88401346023316 l mu 0 3 4.50580450712947 l mu 0 4 7.85054372526416 l mu 1 0 -1.69964598161064 l mu 1 1 0.47814119075854 l mu 1 2 2.29791379840133 l mu 1 3 4.98763203407000 l mu 1 4 8.41551901973133 l mu 2 0 -0.09796742356118 l mu 2 1 1.09504210166708 l mu 2 2 3.06157804443656 l mu 2 3 5.82055751104932 l mu 2 4 9.33677295347451 l mu 3 0 1.08703290112299 l mu 3 1 2.27675997555350 l mu 3 2 4.18519918835822 l mu 3 3 6.99234726735199 l mu 3 4 10.66707473439231 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5