*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 1.60000 local.origin.ratio 3.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7669.1182804222035 (Hartree) NormRD=83382.4940932057798 SCF= 2 Eeigen=-7573.1995387589104 (Hartree) NormRD=83270.7080283791292 SCF= 3 Eeigen=-7840.5415544189391 (Hartree) NormRD=27883.1222895233841 SCF= 4 Eeigen=-7581.5662356298881 (Hartree) NormRD=9238.3884435677774 SCF= 5 Eeigen=-6963.4973193113401 (Hartree) NormRD=2951.3349833068901 SCF= 6 Eeigen=-7029.6459907889421 (Hartree) NormRD=1007.6615500941130 SCF= 7 Eeigen=-6983.9642043904414 (Hartree) NormRD=351.0524624471879 SCF= 8 Eeigen=-6972.3039067569707 (Hartree) NormRD=122.4382397309262 SCF= 9 Eeigen=-6965.0701825765709 (Hartree) NormRD= 42.8604156086587 SCF= 10 Eeigen=-6961.5312566805233 (Hartree) NormRD= 15.0421173876424 SCF= 11 Eeigen=-6959.6275840800254 (Hartree) NormRD= 5.2906086627336 SCF= 12 Eeigen=-6958.6057235206954 (Hartree) NormRD= 1.8642078871903 SCF= 13 Eeigen=-6958.0419310785473 (Hartree) NormRD= 0.6580373920287 SCF= 14 Eeigen=-6957.7255011917259 (Hartree) NormRD= 0.2325337459252 SCF= 15 Eeigen=-6957.5450746933420 (Hartree) NormRD= 0.0822662980274 SCF= 16 Eeigen=-6957.4410762558991 (Hartree) NormRD= 0.0291334607050 SCF= 17 Eeigen=-6957.3806213472990 (Hartree) NormRD= 0.0103261994264 SCF= 18 Eeigen=-6957.3452344719190 (Hartree) NormRD= 0.0036628288280 SCF= 19 Eeigen=-6957.3244471501375 (Hartree) NormRD= 0.0013000989014 SCF= 20 Eeigen=-6957.3121936310972 (Hartree) NormRD= 0.0004617215309 SCF= 21 Eeigen=-6957.3049631667991 (Hartree) NormRD= 0.0001640567135 SCF= 22 Eeigen=-6957.3006868758957 (Hartree) NormRD= 0.0000583159404 SCF= 23 Eeigen=-6957.2981842685185 (Hartree) NormRD= 0.0000207364104 SCF= 24 Eeigen=-6957.2966847720409 (Hartree) NormRD= 0.0000073764273 SCF= 25 Eeigen=-6957.2957979352759 (Hartree) NormRD= 0.0000026243837 SCF= 26 Eeigen=-6957.2952761037450 (Hartree) NormRD= 0.0000009338963 SCF= 27 Eeigen=-6957.2949677613724 (Hartree) NormRD= 0.0000003323984 SCF= 28 Eeigen=-6957.2947818760704 (Hartree) NormRD= 0.0000001183138 SCF= 29 Eeigen=-6957.2946780561670 (Hartree) NormRD= 0.0000000421204 SCF= 30 Eeigen=-6957.2946154705842 (Hartree) NormRD= 0.0000000149963 SCF= 31 Eeigen=-6957.2945789821861 (Hartree) NormRD= 0.0000000053395 SCF= 32 Eeigen=-6957.2945575598987 (Hartree) NormRD= 0.0000000019013 SCF= 33 Eeigen=-6957.2945450469160 (Hartree) NormRD= 0.0000000006770 SCF= 34 Eeigen=-6957.2945377503356 (Hartree) NormRD= 0.0000000002411 SCF= 35 Eeigen=-6957.2945348782796 (Hartree) NormRD= 0.0000000001274 SCF= 36 Eeigen=-6957.2945343828742 (Hartree) NormRD= 0.0000000001112 SCF= 37 Eeigen=-6957.2945343241054 (Hartree) NormRD= 0.0000000001093 SCF= 38 Eeigen=-6957.2945343171050 (Hartree) NormRD= 0.0000000001091 SCF= 39 Eeigen=-6957.2945343101073 (Hartree) NormRD= 0.0000000001089 SCF= 40 Eeigen=-6957.2945343031224 (Hartree) NormRD= 0.0000000001087 SCF= 41 Eeigen=-6957.2945342961339 (Hartree) NormRD= 0.0000000001085 SCF= 42 Eeigen=-6957.2945342891699 (Hartree) NormRD= 0.0000000001082 SCF= 43 Eeigen=-6957.2945342821977 (Hartree) NormRD= 0.0000000001080 SCF= 44 Eeigen=-6957.2945342752309 (Hartree) NormRD= 0.0000000001078 SCF= 45 Eeigen=-6957.2945342682842 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1832.8780761735734 n= 2 l= 0 -302.9122872907456 n= 2 l= 1 -270.4085917624677 n= 3 l= 0 -67.1123889025108 n= 3 l= 1 -57.0727132292151 n= 3 l= 2 -43.2762647946251 n= 4 l= 0 -13.4637726480106 n= 4 l= 1 -10.1491887919302 n= 4 l= 2 -5.4165528674110 n= 4 l= 3 -0.2830927905962 n= 5 l= 0 -1.7968664287207 n= 5 l= 1 -0.9880434114301 n= 5 l= 2 -0.0783706872520 n= 6 l= 0 -0.1341656845593 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6957.2945342682842 Ekin = 12106.4140290769592 EHart = 4379.2257642481945 Exc = -241.5681144573627 Eec = -27501.6093453564135 Etot = Ekin + EHart + Exc + Eec Etot = -11257.5376664886226 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.79535542393845 l mu 0 1 -0.13611005833485 l mu 0 2 0.22728204399351 l mu 0 3 0.78186753852592 l mu 0 4 1.54178677990373 l mu 1 0 -0.98611329262817 l mu 1 1 -0.00699854011579 l mu 1 2 0.36946849973636 l mu 1 3 0.96304667878036 l mu 1 4 1.75525980794894 l mu 2 0 -0.07691766175985 l mu 2 1 0.20555782834872 l mu 2 2 0.65979013328982 l mu 2 3 1.31039179070100 l mu 2 4 2.14417952597499 l mu 3 0 -0.26790767731289 l mu 3 1 0.24518574969617 l mu 3 2 0.63771334044579 l mu 3 3 1.21343055193834 l mu 3 4 1.98899788741595 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5