*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 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 5.50000 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=-3972.8707089626464 (Hartree) NormRD=18133.8270249088418 SCF= 2 Eeigen=-3340.8456851854403 (Hartree) NormRD=17139.1835391203422 SCF= 3 Eeigen=-3294.7902067047676 (Hartree) NormRD=16929.6694877958507 SCF= 4 Eeigen=-3324.4921456998136 (Hartree) NormRD=5760.7682670466247 SCF= 5 Eeigen=-3063.8448790686230 (Hartree) NormRD=1764.6178913562167 SCF= 6 Eeigen=-2980.7404186168774 (Hartree) NormRD=617.2623502231481 SCF= 7 Eeigen=-2909.6904813847873 (Hartree) NormRD=213.7006704213489 SCF= 8 Eeigen=-2889.8558104769036 (Hartree) NormRD= 73.8311019272559 SCF= 9 Eeigen=-2882.4389803047716 (Hartree) NormRD= 25.5353871166774 SCF= 10 Eeigen=-2878.1907423496500 (Hartree) NormRD= 8.8624209694164 SCF= 11 Eeigen=-2875.6288301169980 (Hartree) NormRD= 3.0859784869736 SCF= 12 Eeigen=-2874.0949379004064 (Hartree) NormRD= 1.0777339118686 SCF= 13 Eeigen=-2873.1772528791116 (Hartree) NormRD= 0.3773187587048 SCF= 14 Eeigen=-2872.6296293138125 (Hartree) NormRD= 0.1324029352172 SCF= 15 Eeigen=-2872.3025955280837 (Hartree) NormRD= 0.0465528728717 SCF= 16 Eeigen=-2872.1078794557507 (Hartree) NormRD= 0.0163965291349 SCF= 17 Eeigen=-2871.9919608901414 (Hartree) NormRD= 0.0057893090261 SCF= 18 Eeigen=-2871.9231653333350 (Hartree) NormRD= 0.0020447522135 SCF= 19 Eeigen=-2871.8822124805438 (Hartree) NormRD= 0.0007230160039 SCF= 20 Eeigen=-2871.8578739867726 (Hartree) NormRD= 0.0002559030511 SCF= 21 Eeigen=-2871.8433790924541 (Hartree) NormRD= 0.0000906481239 SCF= 22 Eeigen=-2871.8347833022040 (Hartree) NormRD= 0.0000321323104 SCF= 23 Eeigen=-2871.8296742498783 (Hartree) NormRD= 0.0000113965699 SCF= 24 Eeigen=-2871.8266402394493 (Hartree) NormRD= 0.0000040440040 SCF= 25 Eeigen=-2871.8248388984971 (Hartree) NormRD= 0.0000014355425 SCF= 26 Eeigen=-2871.8237697563895 (Hartree) NormRD= 0.0000005097469 SCF= 27 Eeigen=-2871.8231353905985 (Hartree) NormRD= 0.0000001810578 SCF= 28 Eeigen=-2871.8227569138794 (Hartree) NormRD= 0.0000000643147 SCF= 29 Eeigen=-2871.8225356620483 (Hartree) NormRD= 0.0000000228507 SCF= 30 Eeigen=-2871.8224034378359 (Hartree) NormRD= 0.0000000081195 SCF= 31 Eeigen=-2871.8223252003813 (Hartree) NormRD= 0.0000000028853 SCF= 32 Eeigen=-2871.8222788536214 (Hartree) NormRD= 0.0000000010253 SCF= 33 Eeigen=-2871.8222514134604 (Hartree) NormRD= 0.0000000003644 SCF= 34 Eeigen=-2871.8222351723757 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2871.8222316711453 (Hartree) NormRD= 0.0000000000942 SCF= 36 Eeigen=-2871.8222312852768 (Hartree) NormRD= 0.0000000000906 SCF= 37 Eeigen=-2871.8222312496414 (Hartree) NormRD= 0.0000000000903 SCF= 38 Eeigen=-2871.8222312296289 (Hartree) NormRD= 0.0000000000901 SCF= 39 Eeigen=-2871.8222312096400 (Hartree) NormRD= 0.0000000000899 SCF= 40 Eeigen=-2871.8222311896616 (Hartree) NormRD= 0.0000000000898 SCF= 41 Eeigen=-2871.8222311697050 (Hartree) NormRD= 0.0000000000896 SCF= 42 Eeigen=-2871.8222311497757 (Hartree) NormRD= 0.0000000000894 SCF= 43 Eeigen=-2871.8222311298528 (Hartree) NormRD= 0.0000000000892 SCF= 44 Eeigen=-2871.8222311099580 (Hartree) NormRD= 0.0000000000890 SCF= 45 Eeigen=-2871.8222310900846 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.7143458117541 n= 2 l= 0 -122.4883994662582 n= 2 l= 1 -109.9272616886967 n= 3 l= 0 -21.8095001056067 n= 3 l= 1 -17.7056625428731 n= 3 l= 2 -10.9795125740843 n= 4 l= 0 -2.9644597614913 n= 4 l= 1 -1.8042711225757 n= 4 l= 2 -0.1697022343595 n= 5 l= 0 -0.0929050592723 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2871.8222310900846 Ekin = 4954.7402036382719 EHart = 1952.8727839574478 Exc = -134.1322523586772 Eec = -11554.4746127745748 Etot = Ekin + EHart + Exc + Eec Etot = -4780.9938775375322 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.96281623421044 l mu 0 1 -0.10050557942819 l mu 0 2 0.65827223500909 l mu 0 3 1.87001860124119 l mu 0 4 3.48528749972726 l mu 1 0 -1.80128448433790 l mu 1 1 0.10921181758158 l mu 1 2 0.91253309656772 l mu 1 3 2.18816394054924 l mu 1 4 3.87451748922219 l mu 2 0 -0.16745770906868 l mu 2 1 0.46555063329564 l mu 2 2 1.40949899741611 l mu 2 3 2.76987992936150 l mu 2 4 4.52923476499418 l mu 3 0 0.60463438153595 l mu 3 1 1.32433506365919 l mu 3 2 2.26762809193748 l mu 3 3 3.59379512646314 l mu 3 4 5.34266244132037 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5