*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Kr10.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Kr10.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 36 max.occupied.N 4 total.electron 36.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 2 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.70 # 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 0.08 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2105.7895524031428 (Hartree) NormRD=6659.4529028251354 SCF= 2 Eeigen=-1965.2391820879182 (Hartree) NormRD=6710.3469850114070 SCF= 3 Eeigen=-1965.3981257135194 (Hartree) NormRD=6696.7810837817060 SCF= 4 Eeigen=-1951.0728077182589 (Hartree) NormRD=1485.4905684263535 SCF= 5 Eeigen=-1702.2547772639514 (Hartree) NormRD=254.5731144906679 SCF= 6 Eeigen=-1653.0129655867861 (Hartree) NormRD= 34.0500435762947 SCF= 7 Eeigen=-1636.4268894669244 (Hartree) NormRD= 2.2736238993903 SCF= 8 Eeigen=-1637.7808864247031 (Hartree) NormRD= 0.2130730343932 SCF= 9 Eeigen=-1635.5704752857573 (Hartree) NormRD= 0.0152565390136 SCF= 10 Eeigen=-1636.3922008218949 (Hartree) NormRD= 0.0018648492866 SCF= 11 Eeigen=-1635.8960070897431 (Hartree) NormRD= 0.0001497280316 SCF= 12 Eeigen=-1636.1314473223508 (Hartree) NormRD= 0.0000329815230 SCF= 13 Eeigen=-1636.0057270516786 (Hartree) NormRD= 0.0000047277025 SCF= 14 Eeigen=-1636.0687579833245 (Hartree) NormRD= 0.0000014103982 SCF= 15 Eeigen=-1636.0360584656905 (Hartree) NormRD= 0.0000003059710 SCF= 16 Eeigen=-1636.0527004280532 (Hartree) NormRD= 0.0000000869472 SCF= 17 Eeigen=-1636.0441383088346 (Hartree) NormRD= 0.0000000214936 SCF= 18 Eeigen=-1636.0485161221484 (Hartree) NormRD= 0.0000000058268 SCF= 19 Eeigen=-1636.0462697279463 (Hartree) NormRD= 0.0000000014991 SCF= 20 Eeigen=-1636.0474200602794 (Hartree) NormRD= 0.0000000003984 SCF= 21 Eeigen=-1636.0468303035889 (Hartree) NormRD= 0.0000000001039 SCF= 22 Eeigen=-1636.0469506647003 (Hartree) NormRD= 0.0000000000164 SCF= 23 Eeigen=-1636.0469556347989 (Hartree) NormRD= 0.0000000000144 SCF= 24 Eeigen=-1636.0469557956617 (Hartree) NormRD= 0.0000000000143 SCF= 25 Eeigen=-1636.0469559561632 (Hartree) NormRD= 0.0000000000143 SCF= 26 Eeigen=-1636.0469561162968 (Hartree) NormRD= 0.0000000000142 SCF= 27 Eeigen=-1636.0469562760900 (Hartree) NormRD= 0.0000000000141 SCF= 28 Eeigen=-1636.0469564355560 (Hartree) NormRD= 0.0000000000141 SCF= 29 Eeigen=-1636.0469565946566 (Hartree) NormRD= 0.0000000000140 SCF= 30 Eeigen=-1636.0469567534155 (Hartree) NormRD= 0.0000000000140 SCF= 31 Eeigen=-1636.0469569118334 (Hartree) NormRD= 0.0000000000139 SCF= 32 Eeigen=-1636.0469570699115 (Hartree) NormRD= 0.0000000000138 SCF= 33 Eeigen=-1636.0469572276488 (Hartree) NormRD= 0.0000000000138 SCF= 34 Eeigen=-1636.0469573850389 (Hartree) NormRD= 0.0000000000137 SCF= 35 Eeigen=-1636.0469575421016 (Hartree) NormRD= 0.0000000000137 SCF= 36 Eeigen=-1636.0469576988144 (Hartree) NormRD= 0.0000000000136 SCF= 37 Eeigen=-1636.0469578551858 (Hartree) NormRD= 0.0000000000135 SCF= 38 Eeigen=-1636.0469580112253 (Hartree) NormRD= 0.0000000000135 SCF= 39 Eeigen=-1636.0469581669267 (Hartree) NormRD= 0.0000000000134 SCF= 40 Eeigen=-1636.0469583223023 (Hartree) NormRD= 0.0000000000134 SCF= 41 Eeigen=-1636.0469584773416 (Hartree) NormRD= 0.0000000000133 SCF= 42 Eeigen=-1636.0469586320312 (Hartree) NormRD= 0.0000000000133 SCF= 43 Eeigen=-1636.0469587863950 (Hartree) NormRD= 0.0000000000132 SCF= 44 Eeigen=-1636.0469589404267 (Hartree) NormRD= 0.0000000000131 SCF= 45 Eeigen=-1636.0469590941266 (Hartree) NormRD= 0.0000000000131 SCF= 46 Eeigen=-1636.0469592474838 (Hartree) NormRD= 0.0000000000130 SCF= 47 Eeigen=-1636.0469594005210 (Hartree) NormRD= 0.0000000000130 SCF= 48 Eeigen=-1636.0469595532206 (Hartree) NormRD= 0.0000000000129 SCF= 49 Eeigen=-1636.0469597055969 (Hartree) NormRD= 0.0000000000129 SCF= 50 Eeigen=-1636.0469598576453 (Hartree) NormRD= 0.0000000000128 SCF= 51 Eeigen=-1636.0469600093561 (Hartree) NormRD= 0.0000000000127 SCF= 52 Eeigen=-1636.0469601607415 (Hartree) NormRD= 0.0000000000127 SCF= 53 Eeigen=-1636.0469603118095 (Hartree) NormRD= 0.0000000000126 SCF= 54 Eeigen=-1636.0469604625355 (Hartree) NormRD= 0.0000000000126 SCF= 55 Eeigen=-1636.0469606129404 (Hartree) NormRD= 0.0000000000125 SCF= 56 Eeigen=-1636.0469607630093 (Hartree) NormRD= 0.0000000000125 SCF= 57 Eeigen=-1636.0469609127715 (Hartree) NormRD= 0.0000000000124 SCF= 58 Eeigen=-1636.0469610621999 (Hartree) NormRD= 0.0000000000124 SCF= 59 Eeigen=-1636.0469612113047 (Hartree) NormRD= 0.0000000000123 SCF= 60 Eeigen=-1636.0469613600892 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -519.8768628805112 n= 2 l= 0 -68.4632908103879 n= 2 l= 1 -60.5526572026756 n= 3 l= 0 -9.6928767162787 n= 3 l= 1 -7.1705738393683 n= 3 l= 2 -2.9910130921537 n= 4 l= 0 -0.8463355902703 n= 4 l= 1 -0.3397853652322 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1636.0469613600892 Ekin = 2857.8767959797997 EHart = 1182.5015368748936 Exc = -96.6588715351581 Eec = -6733.5161208921809 Etot = Ekin + EHart + Exc + Eec Etot = -2789.7966595726457 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.84634110474648 l mu 0 1 -0.00053181010358 l mu 0 2 0.21660003204191 l mu 0 3 0.56508796840939 l mu 0 4 1.04166125260654 l mu 0 5 1.63680677905589 l mu 0 6 2.34200388780788 l mu 0 7 3.14901687017614 l mu 0 8 4.04806110990479 l mu 0 9 5.02879082823751 l mu 0 10 6.08612107169257 l mu 0 11 7.22779485258316 l mu 0 12 8.47114177268328 l mu 0 13 9.82899756813543 l mu 0 14 11.30336976895713 l mu 1 0 -0.33978490186075 l mu 1 1 0.06658677056610 l mu 1 2 0.30688836413830 l mu 1 3 0.67966159338544 l mu 1 4 1.17288239307026 l mu 1 5 1.78171604350854 l mu 1 6 2.50048715739136 l mu 1 7 3.32422298128750 l mu 1 8 4.24877095037471 l mu 1 9 5.27124376593547 l mu 1 10 6.39087380982269 l mu 1 11 7.60922492667228 l mu 1 12 8.92913747118118 l mu 1 13 10.35302093885986 l mu 1 14 11.88174790608101 l mu 2 0 0.09725252339155 l mu 2 1 0.25856753961769 l mu 2 2 0.53078334000339 l mu 2 3 0.92933847745815 l mu 2 4 1.44342633788753 l mu 2 5 2.06717474684134 l mu 2 6 2.79702410336836 l mu 2 7 3.63025814304321 l mu 2 8 4.56662626145511 l mu 2 9 5.60804030886819 l mu 2 10 6.75679908460387 l mu 2 11 8.01390391720600 l mu 2 12 9.37855153785099 l mu 2 13 10.84872382923990 l mu 2 14 12.42224314049757 l mu 3 0 0.21012694739513 l mu 3 1 0.47015675482879 l mu 3 2 0.81781250921437 l mu 3 3 1.25054578766222 l mu 3 4 1.77939801117802 l mu 3 5 2.40814942101524 l mu 3 6 3.13962798750401 l mu 3 7 3.97623899214629 l mu 3 8 4.91978082911627 l mu 3 9 5.97192764812289 l mu 3 10 7.13399535916742 l mu 3 11 8.40656875963705 l mu 3 12 9.78940600478107 l mu 3 13 11.28157503793578 l mu 3 14 12.88169812050822 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15