*************************************************** 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 PAO.potential.charge 0.7 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2105.7895524031437 (Hartree) NormRD=6659.4529028251936 SCF= 2 Eeigen=-1965.2391820873395 (Hartree) NormRD=6710.3469850031270 SCF= 3 Eeigen=-1965.3981257129431 (Hartree) NormRD=6696.7810837735378 SCF= 4 Eeigen=-1951.0728077182132 (Hartree) NormRD=1485.4905684076925 SCF= 5 Eeigen=-1702.2547772691053 (Hartree) NormRD=254.5731144854371 SCF= 6 Eeigen=-1653.0129655872915 (Hartree) NormRD= 34.0500435774360 SCF= 7 Eeigen=-1636.4268894665913 (Hartree) NormRD= 2.2736238994337 SCF= 8 Eeigen=-1637.7808864248357 (Hartree) NormRD= 0.2130730344011 SCF= 9 Eeigen=-1635.5704752856918 (Hartree) NormRD= 0.0152565390146 SCF= 10 Eeigen=-1636.3922008219458 (Hartree) NormRD= 0.0018648492868 SCF= 11 Eeigen=-1635.8960070896921 (Hartree) NormRD= 0.0001497280316 SCF= 12 Eeigen=-1636.1314473223701 (Hartree) NormRD= 0.0000329815230 SCF= 13 Eeigen=-1636.0057270516584 (Hartree) NormRD= 0.0000047277025 SCF= 14 Eeigen=-1636.0687579833309 (Hartree) NormRD= 0.0000014103982 SCF= 15 Eeigen=-1636.0360584657053 (Hartree) NormRD= 0.0000003059710 SCF= 16 Eeigen=-1636.0527004280484 (Hartree) NormRD= 0.0000000869472 SCF= 17 Eeigen=-1636.0441383088230 (Hartree) NormRD= 0.0000000214936 SCF= 18 Eeigen=-1636.0485161221495 (Hartree) NormRD= 0.0000000058268 SCF= 19 Eeigen=-1636.0462697279820 (Hartree) NormRD= 0.0000000014991 SCF= 20 Eeigen=-1636.0474200603055 (Hartree) NormRD= 0.0000000003984 SCF= 21 Eeigen=-1636.0468303036087 (Hartree) NormRD= 0.0000000001039 SCF= 22 Eeigen=-1636.0469506647069 (Hartree) NormRD= 0.0000000000164 SCF= 23 Eeigen=-1636.0469556348230 (Hartree) NormRD= 0.0000000000144 SCF= 24 Eeigen=-1636.0469557956719 (Hartree) NormRD= 0.0000000000143 SCF= 25 Eeigen=-1636.0469559561645 (Hartree) NormRD= 0.0000000000143 SCF= 26 Eeigen=-1636.0469561163261 (Hartree) NormRD= 0.0000000000142 SCF= 27 Eeigen=-1636.0469562761255 (Hartree) NormRD= 0.0000000000141 SCF= 28 Eeigen=-1636.0469564355722 (Hartree) NormRD= 0.0000000000141 SCF= 29 Eeigen=-1636.0469565946692 (Hartree) NormRD= 0.0000000000140 SCF= 30 Eeigen=-1636.0469567534290 (Hartree) NormRD= 0.0000000000140 SCF= 31 Eeigen=-1636.0469569118493 (Hartree) NormRD= 0.0000000000139 SCF= 32 Eeigen=-1636.0469570699327 (Hartree) NormRD= 0.0000000000138 SCF= 33 Eeigen=-1636.0469572276550 (Hartree) NormRD= 0.0000000000138 SCF= 34 Eeigen=-1636.0469573850323 (Hartree) NormRD= 0.0000000000137 SCF= 35 Eeigen=-1636.0469575421096 (Hartree) NormRD= 0.0000000000137 SCF= 36 Eeigen=-1636.0469576988110 (Hartree) NormRD= 0.0000000000136 SCF= 37 Eeigen=-1636.0469578551665 (Hartree) NormRD= 0.0000000000135 SCF= 38 Eeigen=-1636.0469580112244 (Hartree) NormRD= 0.0000000000135 SCF= 39 Eeigen=-1636.0469581669104 (Hartree) NormRD= 0.0000000000134 SCF= 40 Eeigen=-1636.0469583222755 (Hartree) NormRD= 0.0000000000134 SCF= 41 Eeigen=-1636.0469584772873 (Hartree) NormRD= 0.0000000000133 SCF= 42 Eeigen=-1636.0469586319855 (Hartree) NormRD= 0.0000000000133 SCF= 43 Eeigen=-1636.0469587863483 (Hartree) NormRD= 0.0000000000132 SCF= 44 Eeigen=-1636.0469589403776 (Hartree) NormRD= 0.0000000000131 SCF= 45 Eeigen=-1636.0469590940766 (Hartree) NormRD= 0.0000000000131 SCF= 46 Eeigen=-1636.0469592474392 (Hartree) NormRD= 0.0000000000130 SCF= 47 Eeigen=-1636.0469594004671 (Hartree) NormRD= 0.0000000000130 SCF= 48 Eeigen=-1636.0469595531692 (Hartree) NormRD= 0.0000000000129 SCF= 49 Eeigen=-1636.0469597055182 (Hartree) NormRD= 0.0000000000129 SCF= 50 Eeigen=-1636.0469598575619 (Hartree) NormRD= 0.0000000000128 SCF= 51 Eeigen=-1636.0469600092790 (Hartree) NormRD= 0.0000000000127 SCF= 52 Eeigen=-1636.0469601606801 (Hartree) NormRD= 0.0000000000127 SCF= 53 Eeigen=-1636.0469603117244 (Hartree) NormRD= 0.0000000000126 SCF= 54 Eeigen=-1636.0469604624616 (Hartree) NormRD= 0.0000000000126 SCF= 55 Eeigen=-1636.0469606128563 (Hartree) NormRD= 0.0000000000125 SCF= 56 Eeigen=-1636.0469607629275 (Hartree) NormRD= 0.0000000000125 SCF= 57 Eeigen=-1636.0469609126690 (Hartree) NormRD= 0.0000000000124 SCF= 58 Eeigen=-1636.0469610620783 (Hartree) NormRD= 0.0000000000124 SCF= 59 Eeigen=-1636.0469612112020 (Hartree) NormRD= 0.0000000000123 SCF= 60 Eeigen=-1636.0469613600096 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -519.8768628804760 n= 2 l= 0 -68.4632908103846 n= 2 l= 1 -60.5526572026753 n= 3 l= 0 -9.6928767162782 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 = -1636.0469613600096 Ekin = 2857.8767959796014 EHart = 1182.5015368748925 Exc = -96.6588715350866 Eec = -6733.5161208922473 Etot = Ekin + EHart + Exc + Eec Etot = -2789.7966595728399 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.84634110474645 l mu 0 1 -0.17095759240794 l mu 0 2 0.06656920846753 l mu 0 3 0.40283919707758 l mu 0 4 0.87248179963929 l mu 0 5 1.46281334335664 l mu 0 6 2.16472055500259 l mu 0 7 2.96951025216645 l mu 0 8 3.86688168679247 l mu 0 9 4.84597980774137 l mu 0 10 5.90141578387198 l mu 0 11 7.04120431162661 l mu 0 12 8.28328784052931 l mu 0 13 9.64071399868583 l mu 0 14 11.11525144011863 l mu 1 0 -0.33978490186072 l mu 1 1 -0.08246041204518 l mu 1 2 0.15047948513876 l mu 1 3 0.50954127993744 l mu 1 4 0.99494586280223 l mu 1 5 1.59820416436964 l mu 1 6 2.31236248496405 l mu 1 7 3.13207312249655 l mu 1 8 4.05303762240633 l mu 1 9 5.07244711380580 l mu 1 10 6.18975844062135 l mu 1 11 7.40669219339802 l mu 1 12 8.72600223598684 l mu 1 13 10.14980009814170 l mu 1 14 11.67862428982443 l mu 2 0 -0.09888575062499 l mu 2 1 0.07212874141471 l mu 2 2 0.34359217022686 l mu 2 3 0.73900837087453 l mu 2 4 1.24765790998752 l mu 2 5 1.86589246954133 l mu 2 6 2.59024257752553 l mu 2 7 3.41859330532328 l mu 2 8 4.35143221329314 l mu 2 9 5.39087847689443 l mu 2 10 6.53880393407266 l mu 2 11 7.79551529954214 l mu 2 12 9.15964616280840 l mu 2 13 10.62892476179543 l mu 2 14 12.20122200664188 l mu 3 0 0.09070764662422 l mu 3 1 0.31886533730093 l mu 3 2 0.63712239925749 l mu 3 3 1.04867284878661 l mu 3 4 1.56252857501088 l mu 3 5 2.18009651136642 l mu 3 6 2.90358348715603 l mu 3 7 3.73466371842441 l mu 3 8 4.67469415326615 l mu 3 9 5.72492626852824 l mu 3 10 6.88612057458253 l mu 3 11 8.15829490606232 l mu 3 12 9.54075379308281 l mu 3 13 11.03226784154631 l mu 3 14 12.63131451148212 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15