*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name B_PBE19_1s Log.print Off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile B_PBE19_1s # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 5 max.occupied.N 2 total.electron 5.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.55 # default=smallest_cutoff_vps local.origin.ratio 5.00 # 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 off # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 5.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # 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 4000 # default=300 matching.point.ratio 0.65 # default=0.67 PAO.potential.charge 1.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-16.8857985066768 (Hartree) NormRD= 2.4061730653464 SCF= 2 Eeigen=-17.2175962541256 (Hartree) NormRD= 2.4816984022926 SCF= 3 Eeigen=-17.2159933285197 (Hartree) NormRD= 2.4743713058575 SCF= 4 Eeigen=-15.5362465318905 (Hartree) NormRD= 1.0005902549957 SCF= 5 Eeigen=-13.3419479946058 (Hartree) NormRD= 0.1631680234369 SCF= 6 Eeigen=-12.2918442349283 (Hartree) NormRD= 0.0134460262629 SCF= 7 Eeigen=-12.1617498074226 (Hartree) NormRD= 0.0009656429428 SCF= 8 Eeigen=-12.1084154843035 (Hartree) NormRD= 0.0000364738074 SCF= 9 Eeigen=-12.1022274645452 (Hartree) NormRD= 0.0000016283066 SCF= 10 Eeigen=-12.0994970007517 (Hartree) NormRD= 0.0000000476447 SCF= 11 Eeigen=-12.0995422144779 (Hartree) NormRD= 0.0000000037864 SCF= 12 Eeigen=-12.0993446113841 (Hartree) NormRD= 0.0000000000811 SCF= 13 Eeigen=-12.0993832714335 (Hartree) NormRD= 0.0000000000209 SCF= 14 Eeigen=-12.0993816095060 (Hartree) NormRD= 0.0000000000173 SCF= 15 Eeigen=-12.0993815784327 (Hartree) NormRD= 0.0000000000172 SCF= 16 Eeigen=-12.0993815556042 (Hartree) NormRD= 0.0000000000172 SCF= 17 Eeigen=-12.0993815328131 (Hartree) NormRD= 0.0000000000171 SCF= 18 Eeigen=-12.0993815100593 (Hartree) NormRD= 0.0000000000171 SCF= 19 Eeigen=-12.0993814873430 (Hartree) NormRD= 0.0000000000170 SCF= 20 Eeigen=-12.0993814646634 (Hartree) NormRD= 0.0000000000170 SCF= 21 Eeigen=-12.0993814420211 (Hartree) NormRD= 0.0000000000169 SCF= 22 Eeigen=-12.0993814194160 (Hartree) NormRD= 0.0000000000169 SCF= 23 Eeigen=-12.0993813968478 (Hartree) NormRD= 0.0000000000168 SCF= 24 Eeigen=-12.0993813743163 (Hartree) NormRD= 0.0000000000168 SCF= 25 Eeigen=-12.0993813518217 (Hartree) NormRD= 0.0000000000167 SCF= 26 Eeigen=-12.0993813293639 (Hartree) NormRD= 0.0000000000167 SCF= 27 Eeigen=-12.0993813069429 (Hartree) NormRD= 0.0000000000166 SCF= 28 Eeigen=-12.0993812845586 (Hartree) NormRD= 0.0000000000166 SCF= 29 Eeigen=-12.0993812622109 (Hartree) NormRD= 0.0000000000165 SCF= 30 Eeigen=-12.0993812398998 (Hartree) NormRD= 0.0000000000165 SCF= 31 Eeigen=-12.0993812176249 (Hartree) NormRD= 0.0000000000165 SCF= 32 Eeigen=-12.0993811953868 (Hartree) NormRD= 0.0000000000164 SCF= 33 Eeigen=-12.0993811731846 (Hartree) NormRD= 0.0000000000164 SCF= 34 Eeigen=-12.0993811510190 (Hartree) NormRD= 0.0000000000163 SCF= 35 Eeigen=-12.0993811288898 (Hartree) NormRD= 0.0000000000163 SCF= 36 Eeigen=-12.0993811067964 (Hartree) NormRD= 0.0000000000162 SCF= 37 Eeigen=-12.0993810847393 (Hartree) NormRD= 0.0000000000162 SCF= 38 Eeigen=-12.0993810627183 (Hartree) NormRD= 0.0000000000161 SCF= 39 Eeigen=-12.0993810407332 (Hartree) NormRD= 0.0000000000161 SCF= 40 Eeigen=-12.0993810187841 (Hartree) NormRD= 0.0000000000160 SCF= 41 Eeigen=-12.0993809968711 (Hartree) NormRD= 0.0000000000160 SCF= 42 Eeigen=-12.0993809749935 (Hartree) NormRD= 0.0000000000160 SCF= 43 Eeigen=-12.0993809531521 (Hartree) NormRD= 0.0000000000159 SCF= 44 Eeigen=-12.0993809313461 (Hartree) NormRD= 0.0000000000159 SCF= 45 Eeigen=-12.0993809095756 (Hartree) NormRD= 0.0000000000158 SCF= 46 Eeigen=-12.0993808878411 (Hartree) NormRD= 0.0000000000158 SCF= 47 Eeigen=-12.0993808661419 (Hartree) NormRD= 0.0000000000157 SCF= 48 Eeigen=-12.0993808444781 (Hartree) NormRD= 0.0000000000157 SCF= 49 Eeigen=-12.0993808228498 (Hartree) NormRD= 0.0000000000156 SCF= 50 Eeigen=-12.0993808012567 (Hartree) NormRD= 0.0000000000156 SCF= 51 Eeigen=-12.0993807796991 (Hartree) NormRD= 0.0000000000156 SCF= 52 Eeigen=-12.0993807581767 (Hartree) NormRD= 0.0000000000155 SCF= 53 Eeigen=-12.0993807366893 (Hartree) NormRD= 0.0000000000155 SCF= 54 Eeigen=-12.0993807152372 (Hartree) NormRD= 0.0000000000154 SCF= 55 Eeigen=-12.0993806938199 (Hartree) NormRD= 0.0000000000154 SCF= 56 Eeigen=-12.0993806724379 (Hartree) NormRD= 0.0000000000153 SCF= 57 Eeigen=-12.0993806510908 (Hartree) NormRD= 0.0000000000153 SCF= 58 Eeigen=-12.0993806297785 (Hartree) NormRD= 0.0000000000153 SCF= 59 Eeigen=-12.0993806085008 (Hartree) NormRD= 0.0000000000152 SCF= 60 Eeigen=-12.0993805872581 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -7.3639485375460 -7.3639485375460 n= 2 l= 0 -0.3969817766724 -0.3969817766724 n= 2 l= 1 -0.1729319272107 -0.1731246007673 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12.0993805872581 Ekin = 21.0845562103525 EHart = 9.9792996682099 Exc = -3.2511822012742 Eec = -48.9896095390191 Etot = Ekin + EHart + Exc + Eec Etot = -21.1769358617308 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 8.7693547630 8.7693547630 L=0, dif of log deris for semi local = 1925.3324076475 1925.3324076475 L=1, dif of log deris for all electrons = 2021.3928745838 10158.3579710811 L=1, dif of log deris for semi local = 0.0050610881 0.0001294749 L=2, dif of log deris for all electrons = 0.0000026519 0.0000030586 L=2, dif of log deris for semi local = 0.0000000565 0.0000000557