*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zn_PBE11H Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zn_PBE11H # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 30 max.occupied.N 4 total.electron 30.0 valence.electron 20.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 8 Blochl.projector.num 4 # 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 2.40 # default=3.0 log.deri.RadF.calc on # 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 0.06 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1051.8555394241650 (Hartree) NormRD= 12.1632214740547 SCF= 2 Eeigen=-1046.8594424101411 (Hartree) NormRD= 15.0645204477437 SCF= 3 Eeigen=-1046.8441541365964 (Hartree) NormRD= 15.0438364345479 SCF= 4 Eeigen=-1033.5484698861876 (Hartree) NormRD= 1.4679760625560 SCF= 5 Eeigen=-1048.3357874653739 (Hartree) NormRD= 0.7318712485490 SCF= 6 Eeigen=-1026.6821785556197 (Hartree) NormRD= 1.5244779273988 SCF= 7 Eeigen=-1038.5013467338181 (Hartree) NormRD= 0.0091175935693 SCF= 8 Eeigen=-1038.4805556058091 (Hartree) NormRD= 0.0046777859114 SCF= 9 Eeigen=-1038.3906630587458 (Hartree) NormRD= 0.0010163278216 SCF= 10 Eeigen=-1038.3232424336179 (Hartree) NormRD= 0.0001434490315 SCF= 11 Eeigen=-1038.3449922091868 (Hartree) NormRD= 0.0000136307389 SCF= 12 Eeigen=-1038.3058554005279 (Hartree) NormRD= 0.0000055249676 SCF= 13 Eeigen=-1038.3663598143669 (Hartree) NormRD= 0.0000099813823 SCF= 14 Eeigen=-1038.3347534462544 (Hartree) NormRD= 0.0000001805844 SCF= 15 Eeigen=-1038.3310468504869 (Hartree) NormRD= 0.0000000274150 SCF= 16 Eeigen=-1038.3306452904944 (Hartree) NormRD= 0.0000000127339 SCF= 17 Eeigen=-1038.3307474938690 (Hartree) NormRD= 0.0000000024283 SCF= 18 Eeigen=-1038.3307150970363 (Hartree) NormRD= 0.0000000002346 SCF= 19 Eeigen=-1038.3308150768844 (Hartree) NormRD= 0.0000000000423 SCF= 20 Eeigen=-1038.3307844219876 (Hartree) NormRD= 0.0000000000177 SCF= 21 Eeigen=-1038.3307838936646 (Hartree) NormRD= 0.0000000000173 SCF= 22 Eeigen=-1038.3307838194651 (Hartree) NormRD= 0.0000000000173 SCF= 23 Eeigen=-1038.3307837455377 (Hartree) NormRD= 0.0000000000172 SCF= 24 Eeigen=-1038.3307836718907 (Hartree) NormRD= 0.0000000000172 SCF= 25 Eeigen=-1038.3307835985045 (Hartree) NormRD= 0.0000000000171 SCF= 26 Eeigen=-1038.3307835253850 (Hartree) NormRD= 0.0000000000171 SCF= 27 Eeigen=-1038.3307834525485 (Hartree) NormRD= 0.0000000000170 SCF= 28 Eeigen=-1038.3307833799611 (Hartree) NormRD= 0.0000000000170 SCF= 29 Eeigen=-1038.3307833076547 (Hartree) NormRD= 0.0000000000169 SCF= 30 Eeigen=-1038.3307832356120 (Hartree) NormRD= 0.0000000000169 SCF= 31 Eeigen=-1038.3307831638319 (Hartree) NormRD= 0.0000000000168 SCF= 32 Eeigen=-1038.3307830923147 (Hartree) NormRD= 0.0000000000168 SCF= 33 Eeigen=-1038.3307830210586 (Hartree) NormRD= 0.0000000000167 SCF= 34 Eeigen=-1038.3307829500675 (Hartree) NormRD= 0.0000000000166 SCF= 35 Eeigen=-1038.3307828793270 (Hartree) NormRD= 0.0000000000166 SCF= 36 Eeigen=-1038.3307828088509 (Hartree) NormRD= 0.0000000000165 SCF= 37 Eeigen=-1038.3307827386286 (Hartree) NormRD= 0.0000000000165 SCF= 38 Eeigen=-1038.3307826686653 (Hartree) NormRD= 0.0000000000164 SCF= 39 Eeigen=-1038.3307825989639 (Hartree) NormRD= 0.0000000000164 SCF= 40 Eeigen=-1038.3307825295253 (Hartree) NormRD= 0.0000000000163 SCF= 41 Eeigen=-1038.3307824603396 (Hartree) NormRD= 0.0000000000163 SCF= 42 Eeigen=-1038.3307823914081 (Hartree) NormRD= 0.0000000000162 SCF= 43 Eeigen=-1038.3307823227369 (Hartree) NormRD= 0.0000000000162 SCF= 44 Eeigen=-1038.3307822543113 (Hartree) NormRD= 0.0000000000162 SCF= 45 Eeigen=-1038.3307821861356 (Hartree) NormRD= 0.0000000000161 SCF= 46 Eeigen=-1038.3307821182125 (Hartree) NormRD= 0.0000000000161 SCF= 47 Eeigen=-1038.3307820505431 (Hartree) NormRD= 0.0000000000160 SCF= 48 Eeigen=-1038.3307819831202 (Hartree) NormRD= 0.0000000000160 SCF= 49 Eeigen=-1038.3307819159497 (Hartree) NormRD= 0.0000000000159 SCF= 50 Eeigen=-1038.3307818490264 (Hartree) NormRD= 0.0000000000159 SCF= 51 Eeigen=-1038.3307817823404 (Hartree) NormRD= 0.0000000000158 SCF= 52 Eeigen=-1038.3307817159116 (Hartree) NormRD= 0.0000000000158 SCF= 53 Eeigen=-1038.3307816497131 (Hartree) NormRD= 0.0000000000157 SCF= 54 Eeigen=-1038.3307815837629 (Hartree) NormRD= 0.0000000000157 SCF= 55 Eeigen=-1038.3307815180619 (Hartree) NormRD= 0.0000000000156 SCF= 56 Eeigen=-1038.3307814526015 (Hartree) NormRD= 0.0000000000156 SCF= 57 Eeigen=-1038.3307813873832 (Hartree) NormRD= 0.0000000000155 SCF= 58 Eeigen=-1038.3307813224042 (Hartree) NormRD= 0.0000000000155 SCF= 59 Eeigen=-1038.3307812576618 (Hartree) NormRD= 0.0000000000154 SCF= 60 Eeigen=-1038.3307811931613 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -349.6310985176766 -349.6310985176766 n= 2 l= 0 -42.4997571133062 -42.4997571133062 n= 2 l= 1 -36.5546652908124 -37.4305679372701 n= 3 l= 0 -4.7402385406762 -4.7402385406762 n= 3 l= 1 -3.0227053303349 -3.1351061710195 n= 3 l= 2 -0.3654917858709 -0.3785417598466 n= 4 l= 0 -0.2196454664724 -0.2196454664724 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1038.3307811931613 Ekin = 1831.1216115792449 EHart = 779.6845832872087 Exc = -71.6002871911628 Eec = -4336.0067431685757 Etot = Ekin + EHart + Exc + Eec Etot = -1796.8008354932849 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5.1415518786 5.1415518786 L=0, dif of log deris for semi local = 700204.5643778202 700204.5643778202 L=1, dif of log deris for all electrons = 2.5680874623 7.5492508298 L=1, dif of log deris for semi local = 747.4535187990 26400.7481637160 L=2, dif of log deris for all electrons = 18.6547119372 1.1122018003 L=2, dif of log deris for semi local = 2260.4110282784 7174.8763877155 L=3, dif of log deris for all electrons = 0.0006593992 0.0007604529 L=3, dif of log deris for semi local = 0.0001970722 0.0001974241 *********************************************************** ** Core electron densities for PCC ** ***********************************************************