*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Kr12.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Kr12.0 # 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 12.0 # 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 PAO.potential.charge 0.7 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2105.7895604836808 (Hartree) NormRD=6659.3821182779857 SCF= 2 Eeigen=-1965.2388647594253 (Hartree) NormRD=6710.3406407765106 SCF= 3 Eeigen=-1965.3967378166028 (Hartree) NormRD=6696.7742053111888 SCF= 4 Eeigen=-1951.0662402041828 (Hartree) NormRD=1485.5923642535899 SCF= 5 Eeigen=-1702.2917338178820 (Hartree) NormRD=254.2615732219964 SCF= 6 Eeigen=-1653.0939758934824 (Hartree) NormRD= 34.0957396533139 SCF= 7 Eeigen=-1636.3426780566988 (Hartree) NormRD= 2.2713411379912 SCF= 8 Eeigen=-1637.8130888473402 (Hartree) NormRD= 0.2138966848087 SCF= 9 Eeigen=-1635.5467390223130 (Hartree) NormRD= 0.0152709095190 SCF= 10 Eeigen=-1636.3984768358146 (Hartree) NormRD= 0.0018905726205 SCF= 11 Eeigen=-1635.8870450656257 (Hartree) NormRD= 0.0001530197907 SCF= 12 Eeigen=-1636.1304644058730 (Hartree) NormRD= 0.0000343358657 SCF= 13 Eeigen=-1636.0006355816840 (Hartree) NormRD= 0.0000050100720 SCF= 14 Eeigen=-1636.0658022086939 (Hartree) NormRD= 0.0000014969422 SCF= 15 Eeigen=-1636.0319989528091 (Hartree) NormRD= 0.0000003270974 SCF= 16 Eeigen=-1636.0492132415923 (Hartree) NormRD= 0.0000000928426 SCF= 17 Eeigen=-1636.0403549998739 (Hartree) NormRD= 0.0000000230125 SCF= 18 Eeigen=-1636.0448862036276 (Hartree) NormRD= 0.0000000062371 SCF= 19 Eeigen=-1636.0425604251452 (Hartree) NormRD= 0.0000000016068 SCF= 20 Eeigen=-1636.0437518583706 (Hartree) NormRD= 0.0000000004271 SCF= 21 Eeigen=-1636.0431408306445 (Hartree) NormRD= 0.0000000001115 SCF= 22 Eeigen=-1636.0432745858566 (Hartree) NormRD= 0.0000000000139 SCF= 23 Eeigen=-1636.0432798633979 (Hartree) NormRD= 0.0000000000120 SCF= 24 Eeigen=-1636.0432800103360 (Hartree) NormRD= 0.0000000000119 SCF= 25 Eeigen=-1636.0432801569464 (Hartree) NormRD= 0.0000000000119 SCF= 26 Eeigen=-1636.0432803032161 (Hartree) NormRD= 0.0000000000118 SCF= 27 Eeigen=-1636.0432804491891 (Hartree) NormRD= 0.0000000000118 SCF= 28 Eeigen=-1636.0432805948440 (Hartree) NormRD= 0.0000000000117 SCF= 29 Eeigen=-1636.0432807401942 (Hartree) NormRD= 0.0000000000117 SCF= 30 Eeigen=-1636.0432808852258 (Hartree) NormRD= 0.0000000000116 SCF= 31 Eeigen=-1636.0432810299467 (Hartree) NormRD= 0.0000000000116 SCF= 32 Eeigen=-1636.0432811743510 (Hartree) NormRD= 0.0000000000115 SCF= 33 Eeigen=-1636.0432813184223 (Hartree) NormRD= 0.0000000000115 SCF= 34 Eeigen=-1636.0432814621779 (Hartree) NormRD= 0.0000000000114 SCF= 35 Eeigen=-1636.0432816056609 (Hartree) NormRD= 0.0000000000114 SCF= 36 Eeigen=-1636.0432817488229 (Hartree) NormRD= 0.0000000000113 SCF= 37 Eeigen=-1636.0432818916622 (Hartree) NormRD= 0.0000000000113 SCF= 38 Eeigen=-1636.0432820342214 (Hartree) NormRD= 0.0000000000112 SCF= 39 Eeigen=-1636.0432821764621 (Hartree) NormRD= 0.0000000000112 SCF= 40 Eeigen=-1636.0432823183689 (Hartree) NormRD= 0.0000000000111 SCF= 41 Eeigen=-1636.0432824599879 (Hartree) NormRD= 0.0000000000111 SCF= 42 Eeigen=-1636.0432826012998 (Hartree) NormRD= 0.0000000000110 SCF= 43 Eeigen=-1636.0432827423133 (Hartree) NormRD= 0.0000000000110 SCF= 44 Eeigen=-1636.0432828830333 (Hartree) NormRD= 0.0000000000109 SCF= 45 Eeigen=-1636.0432830234274 (Hartree) NormRD= 0.0000000000109 SCF= 46 Eeigen=-1636.0432831635246 (Hartree) NormRD= 0.0000000000109 SCF= 47 Eeigen=-1636.0432833033051 (Hartree) NormRD= 0.0000000000108 SCF= 48 Eeigen=-1636.0432834427820 (Hartree) NormRD= 0.0000000000108 SCF= 49 Eeigen=-1636.0432835819615 (Hartree) NormRD= 0.0000000000107 SCF= 50 Eeigen=-1636.0432837208568 (Hartree) NormRD= 0.0000000000107 SCF= 51 Eeigen=-1636.0432838594400 (Hartree) NormRD= 0.0000000000106 SCF= 52 Eeigen=-1636.0432839977277 (Hartree) NormRD= 0.0000000000106 SCF= 53 Eeigen=-1636.0432841357260 (Hartree) NormRD= 0.0000000000105 SCF= 54 Eeigen=-1636.0432842734026 (Hartree) NormRD= 0.0000000000105 SCF= 55 Eeigen=-1636.0432844108000 (Hartree) NormRD= 0.0000000000104 SCF= 56 Eeigen=-1636.0432845478813 (Hartree) NormRD= 0.0000000000104 SCF= 57 Eeigen=-1636.0432846846834 (Hartree) NormRD= 0.0000000000103 SCF= 58 Eeigen=-1636.0432848211806 (Hartree) NormRD= 0.0000000000103 SCF= 59 Eeigen=-1636.0432849573983 (Hartree) NormRD= 0.0000000000103 SCF= 60 Eeigen=-1636.0432850933073 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -519.8743667711030 n= 2 l= 0 -68.4630990845171 n= 2 l= 1 -60.5527274741317 n= 3 l= 0 -9.6928913820954 n= 3 l= 1 -7.1706306362737 n= 3 l= 2 -2.9910694829785 n= 4 l= 0 -0.8463770478613 n= 4 l= 1 -0.3398288383227 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1636.0432850933073 Ekin = 2857.8623091275053 EHart = 1182.4991788508230 Exc = -96.6530832228100 Eec = -6733.4993734850123 Etot = Ekin + EHart + Exc + Eec Etot = -2789.7909687294941 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.84638281709740 l mu 0 1 -0.17314901277286 l mu 0 2 0.00698129950175 l mu 0 3 0.22233170269170 l mu 0 4 0.53175642963880 l mu 0 5 0.92730953549105 l mu 0 6 1.40365759493306 l mu 0 7 1.95669949744744 l mu 0 8 2.58255120804278 l mu 0 9 3.27676387780655 l mu 0 10 4.03415296931064 l mu 0 11 4.84965070528698 l mu 0 12 5.72077936753322 l mu 0 13 6.65066594503007 l mu 0 14 7.64760384799659 l mu 1 0 -0.33982796844676 l mu 1 1 -0.09112847545901 l mu 1 2 0.06501933722055 l mu 1 3 0.29971369197686 l mu 1 4 0.62246771945833 l mu 1 5 1.02848141572317 l mu 1 6 1.51389527912211 l mu 1 7 2.07548609524999 l mu 1 8 2.71065668313228 l mu 1 9 3.41719141300580 l mu 1 10 4.19327584895843 l mu 1 11 5.03775606433274 l mu 1 12 5.95039376099287 l mu 1 13 6.93187226171523 l mu 1 14 7.98343747159887 l mu 2 0 -0.10057157005052 l mu 2 1 0.02805615239418 l mu 2 2 0.20561827733636 l mu 2 3 0.47073141162591 l mu 2 4 0.81578513190272 l mu 2 5 1.23732151645393 l mu 2 6 1.73379353428680 l mu 2 7 2.30352765900376 l mu 2 8 2.94518703382423 l mu 2 9 3.65841076069009 l mu 2 10 4.44379169941096 l mu 2 11 5.30238565764839 l mu 2 12 6.23508130548242 l mu 2 13 7.24216582586024 l mu 2 14 8.32323259958561 l mu 3 0 0.05326500556002 l mu 3 1 0.20876552316980 l mu 3 2 0.43457574723011 l mu 3 3 0.72159273093999 l mu 3 4 1.07609753804338 l mu 3 5 1.50140362923006 l mu 3 6 1.99799667199418 l mu 3 7 2.56694336358318 l mu 3 8 3.20917104794050 l mu 3 9 3.92534048361183 l mu 3 10 4.71608744633773 l mu 3 11 5.58198787389644 l mu 3 12 6.52341357894981 l mu 3 13 7.54044671724773 l mu 3 14 8.63287798314301 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15