*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh8.5 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 2.351 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 8.50000 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=-3972.2822148615896 (Hartree) NormRD=17922.8524274058655 SCF= 2 Eeigen=-3318.1601080787141 (Hartree) NormRD=16974.4202606328763 SCF= 3 Eeigen=-3232.8177740756591 (Hartree) NormRD=17034.1453194959213 SCF= 4 Eeigen=-3228.6658748433019 (Hartree) NormRD=16685.6134547597430 SCF= 5 Eeigen=-3258.2552467970941 (Hartree) NormRD=5575.4008367716569 SCF= 6 Eeigen=-2966.6778153406208 (Hartree) NormRD=1684.0592155149943 SCF= 7 Eeigen=-2879.5486594718768 (Hartree) NormRD=566.9464831840780 SCF= 8 Eeigen=-2851.4820357830636 (Hartree) NormRD=191.2418702240908 SCF= 9 Eeigen=-2842.9334655676680 (Hartree) NormRD= 64.8623228064432 SCF= 10 Eeigen=-2840.3452955225971 (Hartree) NormRD= 22.1377745160742 SCF= 11 Eeigen=-2838.2578359454865 (Hartree) NormRD= 7.6032419580377 SCF= 12 Eeigen=-2836.8656694517508 (Hartree) NormRD= 2.6237407218200 SCF= 13 Eeigen=-2835.9768981760271 (Hartree) NormRD= 0.9087926005507 SCF= 14 Eeigen=-2835.4203179782166 (Hartree) NormRD= 0.3157656975459 SCF= 15 Eeigen=-2835.0768200318621 (Hartree) NormRD= 0.1100339807166 SCF= 16 Eeigen=-2834.8662298544959 (Hartree) NormRD= 0.0384150897609 SCF= 17 Eeigen=-2834.7383380204265 (Hartree) NormRD= 0.0134363183043 SCF= 18 Eeigen=-2834.6609136061456 (Hartree) NormRD= 0.0047069337954 SCF= 19 Eeigen=-2834.6141844241320 (Hartree) NormRD= 0.0016510847841 SCF= 20 Eeigen=-2834.5860444236482 (Hartree) NormRD= 0.0005798069968 SCF= 21 Eeigen=-2834.5691260994026 (Hartree) NormRD= 0.0002037991516 SCF= 22 Eeigen=-2834.5589663915489 (Hartree) NormRD= 0.0000716899992 SCF= 23 Eeigen=-2834.5527277625765 (Hartree) NormRD= 0.0000252341614 SCF= 24 Eeigen=-2834.5490644683014 (Hartree) NormRD= 0.0000088870342 SCF= 25 Eeigen=-2834.5468722710584 (Hartree) NormRD= 0.0000031312192 SCF= 26 Eeigen=-2834.5455588434947 (Hartree) NormRD= 0.0000011036256 SCF= 27 Eeigen=-2834.5447720793090 (Hartree) NormRD= 0.0000003890908 SCF= 28 Eeigen=-2834.5443009843998 (Hartree) NormRD= 0.0000001372238 SCF= 29 Eeigen=-2834.5441618142372 (Hartree) NormRD= 0.0000000484277 SCF= 30 Eeigen=-2834.5440011757682 (Hartree) NormRD= 0.0000000170795 SCF= 31 Eeigen=-2834.5439017865178 (Hartree) NormRD= 0.0000000060241 SCF= 32 Eeigen=-2834.5438424170206 (Hartree) NormRD= 0.0000000021250 SCF= 33 Eeigen=-2834.5438069665815 (Hartree) NormRD= 0.0000000007614 SCF= 34 Eeigen=-2834.5436429616552 (Hartree) NormRD= 0.0000000002637 SCF= 35 Eeigen=-2834.5436270357441 (Hartree) NormRD= 0.0000000001377 SCF= 36 Eeigen=-2834.5436533074649 (Hartree) NormRD= 0.0000000001067 SCF= 37 Eeigen=-2834.5436522637492 (Hartree) NormRD= 0.0000000001043 SCF= 38 Eeigen=-2834.5436521641600 (Hartree) NormRD= 0.0000000001041 SCF= 39 Eeigen=-2834.5436520725157 (Hartree) NormRD= 0.0000000001039 SCF= 40 Eeigen=-2834.5436519748259 (Hartree) NormRD= 0.0000000001036 SCF= 41 Eeigen=-2834.5436518846368 (Hartree) NormRD= 0.0000000001034 SCF= 42 Eeigen=-2834.5436518096349 (Hartree) NormRD= 0.0000000001032 SCF= 43 Eeigen=-2834.5436517167573 (Hartree) NormRD= 0.0000000001030 SCF= 44 Eeigen=-2834.5436516404725 (Hartree) NormRD= 0.0000000001028 SCF= 45 Eeigen=-2834.5436515391893 (Hartree) NormRD= 0.0000000001026 SCF= 46 Eeigen=-2834.5436514635139 (Hartree) NormRD= 0.0000000001024 SCF= 47 Eeigen=-2834.5436513846653 (Hartree) NormRD= 0.0000000001022 SCF= 48 Eeigen=-2834.5436512884567 (Hartree) NormRD= 0.0000000001020 SCF= 49 Eeigen=-2834.5436511823013 (Hartree) NormRD= 0.0000000001018 SCF= 50 Eeigen=-2834.5436511037797 (Hartree) NormRD= 0.0000000001016 SCF= 51 Eeigen=-2834.5436510278173 (Hartree) NormRD= 0.0000000001013 SCF= 52 Eeigen=-2834.5436509540136 (Hartree) NormRD= 0.0000000001011 SCF= 53 Eeigen=-2834.5436508697007 (Hartree) NormRD= 0.0000000001009 SCF= 54 Eeigen=-2834.5436507837512 (Hartree) NormRD= 0.0000000001007 SCF= 55 Eeigen=-2834.5436506776678 (Hartree) NormRD= 0.0000000001005 SCF= 56 Eeigen=-2834.5436505910939 (Hartree) NormRD= 0.0000000001003 SCF= 57 Eeigen=-2834.5436505072730 (Hartree) NormRD= 0.0000000001001 SCF= 58 Eeigen=-2834.5436504222807 (Hartree) NormRD= 0.0000000000999 SCF= 59 Eeigen=-2834.5436503183100 (Hartree) NormRD= 0.0000000000997 SCF= 60 Eeigen=-2834.5436502293351 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -828.1556359399692 n= 2 l= 0 -120.6646294372815 n= 2 l= 1 -108.0838072106684 n= 3 l= 0 -21.7112964403424 n= 3 l= 1 -17.7852077981884 n= 3 l= 2 -11.5622962704036 n= 4 l= 0 -3.2351740200126 n= 4 l= 1 -2.1077502552080 n= 4 l= 2 -0.4883911187378 n= 4 l= 3 0.1972777201067 n= 5 l= 0 -0.3051641546414 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2834.5436502293351 Ekin = -12448.7371307272970 EHart = 1935.8594368712118 Exc = -104.7502216786210 Eec = -11427.0535652705912 Etot = Ekin + EHart + Exc + Eec Etot = -22044.6814808052986 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.23038369633717 l mu 0 1 -0.30677459890539 l mu 0 2 0.07308072009161 l mu 0 3 0.49770399508392 l mu 0 4 1.11163738591225 l mu 1 0 -2.10243562025222 l mu 1 1 -0.12734560286866 l mu 1 2 0.17939739393733 l mu 1 3 0.63447304831094 l mu 1 4 1.27337263112074 l mu 2 0 -0.48507957804016 l mu 2 1 0.07636845409059 l mu 2 2 0.40361298036642 l mu 2 3 0.90993246152941 l mu 2 4 1.58638855780177 l mu 3 0 0.19903994464863 l mu 3 1 0.50970533262880 l mu 3 2 0.92822383216140 l mu 3 3 1.46085236158753 l mu 3 4 2.13433090670006 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5