*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh8.0 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 2.303 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 8.00000 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=-3972.2732074319201 (Hartree) NormRD=17921.4888400458876 SCF= 2 Eeigen=-3318.1451233920225 (Hartree) NormRD=16975.4200705298972 SCF= 3 Eeigen=-3232.7757533456934 (Hartree) NormRD=17032.5195674888309 SCF= 4 Eeigen=-3228.6126833755220 (Hartree) NormRD=16683.1512370343116 SCF= 5 Eeigen=-3258.0337810545648 (Hartree) NormRD=5574.4827972730363 SCF= 6 Eeigen=-2966.6656917622404 (Hartree) NormRD=1683.8513771779769 SCF= 7 Eeigen=-2879.5363241260184 (Hartree) NormRD=566.8820240998496 SCF= 8 Eeigen=-2851.4594694462562 (Hartree) NormRD=191.2207467828049 SCF= 9 Eeigen=-2842.9480626598129 (Hartree) NormRD= 64.8092576016684 SCF= 10 Eeigen=-2839.0069718614463 (Hartree) NormRD= 22.1154278660474 SCF= 11 Eeigen=-2836.5795900739527 (Hartree) NormRD= 7.5932699492703 SCF= 12 Eeigen=-2835.0542244542694 (Hartree) NormRD= 2.6196417317137 SCF= 13 Eeigen=-2834.1110003440722 (Hartree) NormRD= 0.9073860884850 SCF= 14 Eeigen=-2833.5358291664002 (Hartree) NormRD= 0.3152600553332 SCF= 15 Eeigen=-2833.1882597469380 (Hartree) NormRD= 0.1098226059211 SCF= 16 Eeigen=-2832.9800819464549 (Hartree) NormRD= 0.0383414612611 SCF= 17 Eeigen=-2832.8557858504932 (Hartree) NormRD= 0.0134204219859 SCF= 18 Eeigen=-2832.7813754003605 (Hartree) NormRD= 0.0047014953738 SCF= 19 Eeigen=-2832.7372710539294 (Hartree) NormRD= 0.0016492298824 SCF= 20 Eeigen=-2832.7110778487163 (Hartree) NormRD= 0.0005791785013 SCF= 21 Eeigen=-2832.6955215701360 (Hartree) NormRD= 0.0002035880845 SCF= 22 Eeigen=-2832.6862816996149 (Hartree) NormRD= 0.0000716199777 SCF= 23 Eeigen=-2832.6807922460289 (Hartree) NormRD= 0.0000252115946 SCF= 24 Eeigen=-2832.6775299692681 (Hartree) NormRD= 0.0000088797592 SCF= 25 Eeigen=-2832.6755906213766 (Hartree) NormRD= 0.0000031289186 SCF= 26 Eeigen=-2832.6744373133583 (Hartree) NormRD= 0.0000011029180 SCF= 27 Eeigen=-2832.6737512771488 (Hartree) NormRD= 0.0000003888814 SCF= 28 Eeigen=-2832.6733430590771 (Hartree) NormRD= 0.0000001371571 SCF= 29 Eeigen=-2832.6732440366582 (Hartree) NormRD= 0.0000000484242 SCF= 30 Eeigen=-2832.6729610781604 (Hartree) NormRD= 0.0000000170559 SCF= 31 Eeigen=-2832.6728698884813 (Hartree) NormRD= 0.0000000060185 SCF= 32 Eeigen=-2832.6728185295333 (Hartree) NormRD= 0.0000000021239 SCF= 33 Eeigen=-2832.6727879229989 (Hartree) NormRD= 0.0000000007495 SCF= 34 Eeigen=-2832.6727696076869 (Hartree) NormRD= 0.0000000002645 SCF= 35 Eeigen=-2832.6727614238266 (Hartree) NormRD= 0.0000000001280 SCF= 36 Eeigen=-2832.6727599226347 (Hartree) NormRD= 0.0000000001082 SCF= 37 Eeigen=-2832.6727597412128 (Hartree) NormRD= 0.0000000001060 SCF= 38 Eeigen=-2832.6727597273966 (Hartree) NormRD= 0.0000000001058 SCF= 39 Eeigen=-2832.6727597095150 (Hartree) NormRD= 0.0000000001056 SCF= 40 Eeigen=-2832.6727596822943 (Hartree) NormRD= 0.0000000001054 SCF= 41 Eeigen=-2832.6727596675441 (Hartree) NormRD= 0.0000000001051 SCF= 42 Eeigen=-2832.6727596526653 (Hartree) NormRD= 0.0000000001049 SCF= 43 Eeigen=-2832.6727596384371 (Hartree) NormRD= 0.0000000001047 SCF= 44 Eeigen=-2832.6727596192754 (Hartree) NormRD= 0.0000000001045 SCF= 45 Eeigen=-2832.6727595973566 (Hartree) NormRD= 0.0000000001043 SCF= 46 Eeigen=-2832.6727595874622 (Hartree) NormRD= 0.0000000001041 SCF= 47 Eeigen=-2832.6727595643365 (Hartree) NormRD= 0.0000000001039 SCF= 48 Eeigen=-2832.6727595418870 (Hartree) NormRD= 0.0000000001037 SCF= 49 Eeigen=-2832.6727595218103 (Hartree) NormRD= 0.0000000001035 SCF= 50 Eeigen=-2832.6727595157163 (Hartree) NormRD= 0.0000000001032 SCF= 51 Eeigen=-2832.6727595019875 (Hartree) NormRD= 0.0000000001030 SCF= 52 Eeigen=-2832.6727594804383 (Hartree) NormRD= 0.0000000001028 SCF= 53 Eeigen=-2832.6727594568797 (Hartree) NormRD= 0.0000000001026 SCF= 54 Eeigen=-2832.6727594473696 (Hartree) NormRD= 0.0000000001024 SCF= 55 Eeigen=-2832.6727594195077 (Hartree) NormRD= 0.0000000001022 SCF= 56 Eeigen=-2832.6727594122694 (Hartree) NormRD= 0.0000000001020 SCF= 57 Eeigen=-2832.6727594070721 (Hartree) NormRD= 0.0000000001018 SCF= 58 Eeigen=-2832.6727593950995 (Hartree) NormRD= 0.0000000001016 SCF= 59 Eeigen=-2832.6727593681917 (Hartree) NormRD= 0.0000000001014 SCF= 60 Eeigen=-2832.6727593565165 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -828.1117862915539 n= 2 l= 0 -120.6231451092350 n= 2 l= 1 -108.0424501094496 n= 3 l= 0 -21.6699498971443 n= 3 l= 1 -17.7436640204704 n= 3 l= 2 -11.5211538397633 n= 4 l= 0 -3.1928334697854 n= 4 l= 1 -2.0651474128760 n= 4 l= 2 -0.4457709806459 n= 4 l= 3 0.2316219239534 n= 5 l= 0 -0.2694472261024 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2832.6727593565165 Ekin = 24.4650534881393 EHart = 1938.0477875570698 Exc = -104.5912099387658 Eec = -11429.5892885373378 Etot = Ekin + EHart + Exc + Eec Etot = -9571.6676574308949 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.18810285488222 l mu 0 1 -0.27100459806258 l mu 0 2 0.11208851458093 l mu 0 3 0.60594698379655 l mu 0 4 1.31095416364622 l mu 1 0 -2.05986687227021 l mu 1 1 -0.09701135170756 l mu 1 2 0.23250793914127 l mu 1 3 0.75872473910543 l mu 1 4 1.49054612940072 l mu 2 0 -0.44247591539439 l mu 2 1 0.10595824868865 l mu 2 2 0.48383823329669 l mu 2 3 1.06329684212339 l mu 2 4 1.83541547577810 l mu 3 0 0.23371021758978 l mu 3 1 0.58924026771347 l mu 3 2 1.05496262709975 l mu 3 3 1.65193918688866 l mu 3 4 2.41924795066165 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5