*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ge_PBE19_3d Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ge_PBE19_3d # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 32 max.occupied.N 4 total.electron 32.0 valence.electron 14.0 # # 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 12000 # 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 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 3 # 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 3.00 # 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 on # ON|OFF pcc.ratio 0.8 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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=-1547.6690731369042 (Hartree) NormRD=3792.9411417360757 SCF= 2 Eeigen=-1491.2217803321762 (Hartree) NormRD=4100.7534944845929 SCF= 3 Eeigen=-1491.3591040004767 (Hartree) NormRD=4092.3176070707045 SCF= 4 Eeigen=-1481.2288988711368 (Hartree) NormRD=967.1433125175356 SCF= 5 Eeigen=-1316.2008003664760 (Hartree) NormRD=124.1894628427217 SCF= 6 Eeigen=-1258.5230642181962 (Hartree) NormRD= 32.0726377699263 SCF= 7 Eeigen=-1233.1323814674470 (Hartree) NormRD= 4.9290766765207 SCF= 8 Eeigen=-1219.0903086809058 (Hartree) NormRD= 0.6238041979496 SCF= 9 Eeigen=-1224.0734542835128 (Hartree) NormRD= 0.1218240518732 SCF= 10 Eeigen=-1221.2133509559326 (Hartree) NormRD= 0.0157425703282 SCF= 11 Eeigen=-1222.3988923974662 (Hartree) NormRD= 0.0032908942025 SCF= 12 Eeigen=-1221.7961932514497 (Hartree) NormRD= 0.0004375191045 SCF= 13 Eeigen=-1222.0584898485070 (Hartree) NormRD= 0.0000979772705 SCF= 14 Eeigen=-1221.9299700239967 (Hartree) NormRD= 0.0000136222497 SCF= 15 Eeigen=-1221.9872086774401 (Hartree) NormRD= 0.0000032281459 SCF= 16 Eeigen=-1221.9596548354202 (Hartree) NormRD= 0.0000004785259 SCF= 17 Eeigen=-1221.9720889894018 (Hartree) NormRD= 0.0000001170714 SCF= 18 Eeigen=-1221.9661661420084 (Hartree) NormRD= 0.0000000186884 SCF= 19 Eeigen=-1221.9688616647825 (Hartree) NormRD= 0.0000000045999 SCF= 20 Eeigen=-1221.9675866755676 (Hartree) NormRD= 0.0000000007884 SCF= 21 Eeigen=-1221.9681703423535 (Hartree) NormRD= 0.0000000001918 SCF= 22 Eeigen=-1221.9679537546324 (Hartree) NormRD= 0.0000000000086 SCF= 23 Eeigen=-1221.9679600218140 (Hartree) NormRD= 0.0000000000064 SCF= 24 Eeigen=-1221.9679600753973 (Hartree) NormRD= 0.0000000000064 SCF= 25 Eeigen=-1221.9679601288824 (Hartree) NormRD= 0.0000000000064 SCF= 26 Eeigen=-1221.9679601822124 (Hartree) NormRD= 0.0000000000064 SCF= 27 Eeigen=-1221.9679602354124 (Hartree) NormRD= 0.0000000000064 SCF= 28 Eeigen=-1221.9679602884671 (Hartree) NormRD= 0.0000000000063 SCF= 29 Eeigen=-1221.9679603413863 (Hartree) NormRD= 0.0000000000063 SCF= 30 Eeigen=-1221.9679603941815 (Hartree) NormRD= 0.0000000000063 SCF= 31 Eeigen=-1221.9679604468083 (Hartree) NormRD= 0.0000000000063 SCF= 32 Eeigen=-1221.9679604993507 (Hartree) NormRD= 0.0000000000063 SCF= 33 Eeigen=-1221.9679605517292 (Hartree) NormRD= 0.0000000000063 SCF= 34 Eeigen=-1221.9679606040227 (Hartree) NormRD= 0.0000000000062 SCF= 35 Eeigen=-1221.9679606561494 (Hartree) NormRD= 0.0000000000062 SCF= 36 Eeigen=-1221.9679607081821 (Hartree) NormRD= 0.0000000000062 SCF= 37 Eeigen=-1221.9679607600501 (Hartree) NormRD= 0.0000000000062 SCF= 38 Eeigen=-1221.9679608117726 (Hartree) NormRD= 0.0000000000062 SCF= 39 Eeigen=-1221.9679608633901 (Hartree) NormRD= 0.0000000000062 SCF= 40 Eeigen=-1221.9679609149173 (Hartree) NormRD= 0.0000000000061 SCF= 41 Eeigen=-1221.9679609662742 (Hartree) NormRD= 0.0000000000061 SCF= 42 Eeigen=-1221.9679610175331 (Hartree) NormRD= 0.0000000000061 SCF= 43 Eeigen=-1221.9679610686749 (Hartree) NormRD= 0.0000000000061 SCF= 44 Eeigen=-1221.9679611196357 (Hartree) NormRD= 0.0000000000061 SCF= 45 Eeigen=-1221.9679611704962 (Hartree) NormRD= 0.0000000000060 SCF= 46 Eeigen=-1221.9679612212358 (Hartree) NormRD= 0.0000000000060 SCF= 47 Eeigen=-1221.9679612718924 (Hartree) NormRD= 0.0000000000060 SCF= 48 Eeigen=-1221.9679613223939 (Hartree) NormRD= 0.0000000000060 SCF= 49 Eeigen=-1221.9679613727087 (Hartree) NormRD= 0.0000000000060 SCF= 50 Eeigen=-1221.9679614229735 (Hartree) NormRD= 0.0000000000060 SCF= 51 Eeigen=-1221.9679614730792 (Hartree) NormRD= 0.0000000000059 SCF= 52 Eeigen=-1221.9679615230257 (Hartree) NormRD= 0.0000000000059 SCF= 53 Eeigen=-1221.9679615729008 (Hartree) NormRD= 0.0000000000059 SCF= 54 Eeigen=-1221.9679616226676 (Hartree) NormRD= 0.0000000000059 SCF= 55 Eeigen=-1221.9679616722531 (Hartree) NormRD= 0.0000000000059 SCF= 56 Eeigen=-1221.9679617217857 (Hartree) NormRD= 0.0000000000059 SCF= 57 Eeigen=-1221.9679617711276 (Hartree) NormRD= 0.0000000000059 SCF= 58 Eeigen=-1221.9679618203907 (Hartree) NormRD= 0.0000000000058 SCF= 59 Eeigen=-1221.9679618695184 (Hartree) NormRD= 0.0000000000058 SCF= 60 Eeigen=-1221.9679619185499 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -400.9583824825493 -400.9583824825493 n= 2 l= 0 -50.4299583561478 -50.4299583561478 n= 2 l= 1 -43.9401330231081 -45.1113067223844 n= 3 l= 0 -6.3856153460894 -6.3856153460894 n= 3 l= 1 -4.4276081414973 -4.5869663960870 n= 3 l= 2 -1.2832244709291 -1.3055876151260 n= 4 l= 0 -0.4796084843532 -0.4796084843532 n= 4 l= 1 -0.1691399644935 -0.1774041894659 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1221.9679619185499 Ekin = 2131.2113505089110 EHart = 895.3629374661050 Exc = -76.4022361846638 Eec = -5045.3535286025035 Etot = Ekin + EHart + Exc + Eec Etot = -2095.1814768121512 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 4.2100926869 4.2100926869 L=0, dif of log deris for semi local = 3.9269243511 3.9269243511 L=1, dif of log deris for all electrons = 0.1041390363 6.4022413667 L=1, dif of log deris for semi local = 0.8955599523 0.9993133980 L=2, dif of log deris for all electrons = 84.3623853799 49.3004491296 L=2, dif of log deris for semi local = 1316.6565327004 640.4357773641 L=3, dif of log deris for all electrons = 3.1235622156 3.2633371219 L=3, dif of log deris for semi local = 0.2552760571 0.2535564150 *********************************************************** ** Core electron densities for PCC ** ***********************************************************