*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh9.0 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 2.398 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 9.00000 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=-3972.2908032109185 (Hartree) NormRD=17919.1262683896712 SCF= 2 Eeigen=-3318.1740669807805 (Hartree) NormRD=16975.7125106545172 SCF= 3 Eeigen=-3232.7962074523466 (Hartree) NormRD=17030.4263568424976 SCF= 4 Eeigen=-3228.6205639639716 (Hartree) NormRD=16680.1405497537235 SCF= 5 Eeigen=-3257.8522598651530 (Hartree) NormRD=5573.4579194201324 SCF= 6 Eeigen=-2966.9571622796479 (Hartree) NormRD=1683.5690837383465 SCF= 7 Eeigen=-2879.6254843604688 (Hartree) NormRD=566.8159800557085 SCF= 8 Eeigen=-2851.5167266098861 (Hartree) NormRD=191.2035075376450 SCF= 9 Eeigen=-2843.0561312214227 (Hartree) NormRD= 64.8553088316501 SCF= 10 Eeigen=-2841.5375467545073 (Hartree) NormRD= 22.1330055663155 SCF= 11 Eeigen=-2839.9940377688649 (Hartree) NormRD= 7.6015565700244 SCF= 12 Eeigen=-2838.9104113937283 (Hartree) NormRD= 2.6230014110077 SCF= 13 Eeigen=-2838.1989095623298 (Hartree) NormRD= 0.9084642745906 SCF= 14 Eeigen=-2837.7446167388607 (Hartree) NormRD= 0.3156287804573 SCF= 15 Eeigen=-2837.4599694832950 (Hartree) NormRD= 0.1099408640718 SCF= 16 Eeigen=-2837.2837438085216 (Hartree) NormRD= 0.0383971905478 SCF= 17 Eeigen=-2837.1761440518762 (Hartree) NormRD= 0.0134285389890 SCF= 18 Eeigen=-2837.1105715545755 (Hartree) NormRD= 0.0047036634729 SCF= 19 Eeigen=-2837.0708103314569 (Hartree) NormRD= 0.0016497394819 SCF= 20 Eeigen=-2837.0466385488835 (Hartree) NormRD= 0.0005792618325 SCF= 21 Eeigen=-2837.0321466897922 (Hartree) NormRD= 0.0002035811444 SCF= 22 Eeigen=-2837.0234318748599 (Hartree) NormRD= 0.0000716037909 SCF= 23 Eeigen=-2837.0181968915272 (Hartree) NormRD= 0.0000252006934 SCF= 24 Eeigen=-2837.0150560121187 (Hartree) NormRD= 0.0000088739597 SCF= 25 Eeigen=-2837.0131734311644 (Hartree) NormRD= 0.0000031261410 SCF= 26 Eeigen=-2837.0120460189505 (Hartree) NormRD= 0.0000011016655 SCF= 27 Eeigen=-2837.0113712671368 (Hartree) NormRD= 0.0000003883385 SCF= 28 Eeigen=-2837.0109677124192 (Hartree) NormRD= 0.0000001369386 SCF= 29 Eeigen=-2837.0108707519812 (Hartree) NormRD= 0.0000000483277 SCF= 30 Eeigen=-2837.0105912398640 (Hartree) NormRD= 0.0000000170169 SCF= 31 Eeigen=-2837.0104981929680 (Hartree) NormRD= 0.0000000060026 SCF= 32 Eeigen=-2837.0104461150709 (Hartree) NormRD= 0.0000000021177 SCF= 33 Eeigen=-2837.0104150277771 (Hartree) NormRD= 0.0000000007471 SCF= 34 Eeigen=-2837.0103963856050 (Hartree) NormRD= 0.0000000002636 SCF= 35 Eeigen=-2837.0103880678444 (Hartree) NormRD= 0.0000000001279 SCF= 36 Eeigen=-2837.0103865258898 (Hartree) NormRD= 0.0000000001083 SCF= 37 Eeigen=-2837.0103863458557 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-2837.0103863231066 (Hartree) NormRD= 0.0000000001058 SCF= 39 Eeigen=-2837.0103863020286 (Hartree) NormRD= 0.0000000001056 SCF= 40 Eeigen=-2837.0103862827677 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-2837.0103862568949 (Hartree) NormRD= 0.0000000001052 SCF= 42 Eeigen=-2837.0103862358692 (Hartree) NormRD= 0.0000000001050 SCF= 43 Eeigen=-2837.0103862147234 (Hartree) NormRD= 0.0000000001048 SCF= 44 Eeigen=-2837.0103861979369 (Hartree) NormRD= 0.0000000001045 SCF= 45 Eeigen=-2837.0103861752250 (Hartree) NormRD= 0.0000000001043 SCF= 46 Eeigen=-2837.0103861496077 (Hartree) NormRD= 0.0000000001041 SCF= 47 Eeigen=-2837.0103861364419 (Hartree) NormRD= 0.0000000001039 SCF= 48 Eeigen=-2837.0103861267148 (Hartree) NormRD= 0.0000000001037 SCF= 49 Eeigen=-2837.0103861148641 (Hartree) NormRD= 0.0000000001035 SCF= 50 Eeigen=-2837.0103860960285 (Hartree) NormRD= 0.0000000001033 SCF= 51 Eeigen=-2837.0103860708173 (Hartree) NormRD= 0.0000000001031 SCF= 52 Eeigen=-2837.0103860620261 (Hartree) NormRD= 0.0000000001029 SCF= 53 Eeigen=-2837.0103860479398 (Hartree) NormRD= 0.0000000001027 SCF= 54 Eeigen=-2837.0103860321028 (Hartree) NormRD= 0.0000000001024 SCF= 55 Eeigen=-2837.0103860109739 (Hartree) NormRD= 0.0000000001022 SCF= 56 Eeigen=-2837.0103859899491 (Hartree) NormRD= 0.0000000001020 SCF= 57 Eeigen=-2837.0103859778101 (Hartree) NormRD= 0.0000000001018 SCF= 58 Eeigen=-2837.0103859653773 (Hartree) NormRD= 0.0000000001016 SCF= 59 Eeigen=-2837.0103859534388 (Hartree) NormRD= 0.0000000001014 SCF= 60 Eeigen=-2837.0103859388742 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -828.2127097792370 n= 2 l= 0 -120.7194939469944 n= 2 l= 1 -108.1385322390398 n= 3 l= 0 -21.7657153453761 n= 3 l= 1 -17.8398218340367 n= 3 l= 2 -11.6165920046911 n= 4 l= 0 -3.2896946341587 n= 4 l= 1 -2.1623683146522 n= 4 l= 2 -0.5429728723968 n= 4 l= 3 0.1345983469289 n= 5 l= 0 -0.3586923942097 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2837.0103859388742 Ekin = -14984.4821646042583 EHart = 1934.3322687208472 Exc = -104.7694716111610 Eec = -11426.4323839104036 Etot = Ekin + EHart + Exc + Eec Etot = -24581.3517514049745 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.28484491824258 l mu 0 1 -0.36030201343987 l mu 0 2 0.00925180110282 l mu 0 3 0.38092030753452 l mu 0 4 0.91763657601636 l mu 1 0 -2.15701718478891 l mu 1 1 -0.18044613272162 l mu 1 2 0.10615415934653 l mu 1 3 0.50390323390203 l mu 1 4 1.06403263414950 l mu 2 0 -0.53966135928536 l mu 2 1 0.01868752036951 l mu 2 2 0.30923574698289 l mu 2 3 0.75374250055595 l mu 2 4 1.34970515460335 l mu 3 0 0.13613127640204 l mu 3 1 0.41529860962447 l mu 3 2 0.79268102247719 l mu 3 3 1.27048777998837 l mu 3 4 1.86748836250551 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5