*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Xe13.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Xe13.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 54 max.occupied.N 5 total.electron 54.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 5 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.2 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 13.0 # default=5.0 (Bohr) height.of.wall 30000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-5041.5774958601842 (Hartree) NormRD=39145.9884967018297 SCF= 2 Eeigen=-5043.7045262724314 (Hartree) NormRD=39107.3628619885130 SCF= 3 Eeigen=-5200.6261701890262 (Hartree) NormRD=5220.6128081871839 SCF= 4 Eeigen=-4782.4024489190024 (Hartree) NormRD=944.1835938531073 SCF= 5 Eeigen=-4707.0739329898961 (Hartree) NormRD=267.7285052888764 SCF= 6 Eeigen=-4579.6526255401295 (Hartree) NormRD= 26.9672059673034 SCF= 7 Eeigen=-4574.9154100663991 (Hartree) NormRD= 3.7843376912668 SCF= 8 Eeigen=-4567.5879456665880 (Hartree) NormRD= 0.5470572130263 SCF= 9 Eeigen=-4567.0771992553537 (Hartree) NormRD= 0.0826126769219 SCF= 10 Eeigen=-4566.5416814984974 (Hartree) NormRD= 0.0125669313233 SCF= 11 Eeigen=-4566.4624137385126 (Hartree) NormRD= 0.0019293043989 SCF= 12 Eeigen=-4566.4108761603466 (Hartree) NormRD= 0.0002976951003 SCF= 13 Eeigen=-4566.3981220761780 (Hartree) NormRD= 0.0000461775503 SCF= 14 Eeigen=-4566.3917899234330 (Hartree) NormRD= 0.0000071905218 SCF= 15 Eeigen=-4566.3897036488070 (Hartree) NormRD= 0.0000011238913 SCF= 16 Eeigen=-4566.3887878983896 (Hartree) NormRD= 0.0000001761440 SCF= 17 Eeigen=-4566.3884452892416 (Hartree) NormRD= 0.0000000276769 SCF= 18 Eeigen=-4566.3883023826165 (Hartree) NormRD= 0.0000000043568 SCF= 19 Eeigen=-4566.3882463197506 (Hartree) NormRD= 0.0000000006870 SCF= 20 Eeigen=-4566.3882234488246 (Hartree) NormRD= 0.0000000001085 SCF= 21 Eeigen=-4566.3882171756186 (Hartree) NormRD= 0.0000000000373 SCF= 22 Eeigen=-4566.3882167738439 (Hartree) NormRD= 0.0000000000340 SCF= 23 Eeigen=-4566.3882167595511 (Hartree) NormRD= 0.0000000000339 SCF= 24 Eeigen=-4566.3882167509828 (Hartree) NormRD= 0.0000000000338 SCF= 25 Eeigen=-4566.3882167424235 (Hartree) NormRD= 0.0000000000337 SCF= 26 Eeigen=-4566.3882167338634 (Hartree) NormRD= 0.0000000000337 SCF= 27 Eeigen=-4566.3882167253132 (Hartree) NormRD= 0.0000000000336 SCF= 28 Eeigen=-4566.3882167167840 (Hartree) NormRD= 0.0000000000335 SCF= 29 Eeigen=-4566.3882167082511 (Hartree) NormRD= 0.0000000000335 SCF= 30 Eeigen=-4566.3882166997273 (Hartree) NormRD= 0.0000000000334 SCF= 31 Eeigen=-4566.3882166912254 (Hartree) NormRD= 0.0000000000333 SCF= 32 Eeigen=-4566.3882166827207 (Hartree) NormRD= 0.0000000000333 SCF= 33 Eeigen=-4566.3882166742178 (Hartree) NormRD= 0.0000000000332 SCF= 34 Eeigen=-4566.3882166657440 (Hartree) NormRD= 0.0000000000331 SCF= 35 Eeigen=-4566.3882166572548 (Hartree) NormRD= 0.0000000000331 SCF= 36 Eeigen=-4566.3882166487901 (Hartree) NormRD= 0.0000000000330 SCF= 37 Eeigen=-4566.3882166403309 (Hartree) NormRD= 0.0000000000329 SCF= 38 Eeigen=-4566.3882166318799 (Hartree) NormRD= 0.0000000000329 SCF= 39 Eeigen=-4566.3882166234343 (Hartree) NormRD= 0.0000000000328 SCF= 40 Eeigen=-4566.3882166150033 (Hartree) NormRD= 0.0000000000327 SCF= 41 Eeigen=-4566.3882166065805 (Hartree) NormRD= 0.0000000000327 SCF= 42 Eeigen=-4566.3882165981595 (Hartree) NormRD= 0.0000000000326 SCF= 43 Eeigen=-4566.3882165897485 (Hartree) NormRD= 0.0000000000325 SCF= 44 Eeigen=-4566.3882165813347 (Hartree) NormRD= 0.0000000000325 SCF= 45 Eeigen=-4566.3882165729474 (Hartree) NormRD= 0.0000000000324 SCF= 46 Eeigen=-4566.3882165645728 (Hartree) NormRD= 0.0000000000323 SCF= 47 Eeigen=-4566.3882165561945 (Hartree) NormRD= 0.0000000000323 SCF= 48 Eeigen=-4566.3882165478180 (Hartree) NormRD= 0.0000000000322 SCF= 49 Eeigen=-4566.3882165394598 (Hartree) NormRD= 0.0000000000322 SCF= 50 Eeigen=-4566.3882165311088 (Hartree) NormRD= 0.0000000000321 SCF= 51 Eeigen=-4566.3882165227533 (Hartree) NormRD= 0.0000000000320 SCF= 52 Eeigen=-4566.3882165144269 (Hartree) NormRD= 0.0000000000320 SCF= 53 Eeigen=-4566.3882165060913 (Hartree) NormRD= 0.0000000000319 SCF= 54 Eeigen=-4566.3882164977886 (Hartree) NormRD= 0.0000000000318 SCF= 55 Eeigen=-4566.3882164894794 (Hartree) NormRD= 0.0000000000318 SCF= 56 Eeigen=-4566.3882164811821 (Hartree) NormRD= 0.0000000000317 SCF= 57 Eeigen=-4566.3882164728866 (Hartree) NormRD= 0.0000000000316 SCF= 58 Eeigen=-4566.3882164646011 (Hartree) NormRD= 0.0000000000316 SCF= 59 Eeigen=-4566.3882164563356 (Hartree) NormRD= 0.0000000000315 SCF= 60 Eeigen=-4566.3882164480628 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1261.5939501696998 n= 2 l= 0 -196.3406349156390 n= 2 l= 1 -176.2448696896919 n= 3 l= 0 -40.1622244631412 n= 3 l= 1 -33.6636320764815 n= 3 l= 2 -24.0030430577091 n= 4 l= 0 -7.2481064247420 n= 4 l= 1 -5.1887951459415 n= 4 l= 2 -2.1819194637944 n= 5 l= 0 -0.7246986868939 n= 5 l= 1 -0.3025967400178 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4566.3882164480628 Ekin = 7866.6636046358281 EHart = 2935.1067711240626 Exc = -185.9320863929644 Eec = -18061.6852241752167 Etot = Ekin + EHart + Exc + Eec Etot = -7445.8469348082908 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.72470332442740 l mu 0 1 -0.01451457646327 l mu 0 2 0.11073699429602 l mu 0 3 0.30903245747553 l mu 0 4 0.58416338390271 l mu 0 5 0.93207961960449 l mu 0 6 1.34853192406044 l mu 0 7 1.82990061928328 l mu 0 8 2.37286635876179 l mu 0 9 2.97380118292147 l mu 0 10 3.62875535888010 l mu 0 11 4.33423157832193 l mu 0 12 5.08871922049375 l mu 0 13 5.89401652204788 l mu 0 14 6.75454278547154 l mu 1 0 -0.30259680937637 l mu 1 1 0.03372282630312 l mu 1 2 0.16747781446477 l mu 1 3 0.38427766505962 l mu 1 4 0.67329555251750 l mu 1 5 1.03188096113326 l mu 1 6 1.45729810110514 l mu 1 7 1.94633251813779 l mu 1 8 2.49599786979006 l mu 1 9 3.10375921981305 l mu 1 10 3.76792440281665 l mu 1 11 4.48819399384031 l mu 1 12 5.26575688210755 l mu 1 13 6.10255612026417 l mu 1 14 7.00016815634559 l mu 2 0 0.05216821502890 l mu 2 1 0.14213768931847 l mu 2 2 0.30470597690876 l mu 2 3 0.54310566285155 l mu 2 4 0.85345849617844 l mu 2 5 1.23069106141414 l mu 2 6 1.67226081780412 l mu 2 7 2.17570518444144 l mu 2 8 2.73864949561994 l mu 2 9 3.35993818912646 l mu 2 10 4.04013720833347 l mu 2 11 4.78090263659043 l mu 2 12 5.58368353921598 l mu 2 13 6.44883092057950 l mu 2 14 7.37563885443983 l mu 3 0 0.12561806895085 l mu 3 1 0.26900021358418 l mu 3 2 0.44908500355194 l mu 3 3 0.63286499813786 l mu 3 4 0.86511941147060 l mu 3 5 1.18217438343332 l mu 3 6 1.57838867522793 l mu 3 7 2.04822748124341 l mu 3 8 2.58884788858952 l mu 3 9 3.19860696376811 l mu 3 10 3.87592155939839 l mu 3 11 4.61895252601996 l mu 3 12 5.42565651023217 l mu 3 13 6.29398409608661 l mu 3 14 7.22221002720422 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15