*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name S_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile S_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 16 max.occupied.N 3 total.electron 16.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # 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 0.800 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 60 # 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 0.10 # default=1.0 pcc.ratio.origin 9.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # 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 40.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-232.5756876122049 (Hartree) NormRD= 0.2151027946385 SCF= 2 Eeigen=-232.3999981732624 (Hartree) NormRD= 0.1797886416747 SCF= 3 Eeigen=-232.3607715234630 (Hartree) NormRD= 0.1771857900933 SCF= 4 Eeigen=-229.6847948312982 (Hartree) NormRD= 0.0476003119442 SCF= 5 Eeigen=-228.6259385214868 (Hartree) NormRD= 0.0080379462839 SCF= 6 Eeigen=-228.5619759872715 (Hartree) NormRD= 0.0007376289802 SCF= 7 Eeigen=-228.4823587993938 (Hartree) NormRD= 0.0000351494557 SCF= 8 Eeigen=-228.4785365657939 (Hartree) NormRD= 0.0000013569056 SCF= 9 Eeigen=-228.4702958059607 (Hartree) NormRD= 0.0000000632557 SCF= 10 Eeigen=-228.4726172373518 (Hartree) NormRD= 0.0000000085273 SCF= 11 Eeigen=-228.4710236271262 (Hartree) NormRD= 0.0000000018108 SCF= 12 Eeigen=-228.4717744946651 (Hartree) NormRD= 0.0000000004867 SCF= 13 Eeigen=-228.4713686529816 (Hartree) NormRD= 0.0000000001296 SCF= 14 Eeigen=-228.4714697306945 (Hartree) NormRD= 0.0000000000088 SCF= 15 Eeigen=-228.4714731221802 (Hartree) NormRD= 0.0000000000072 SCF= 16 Eeigen=-228.4714731829592 (Hartree) NormRD= 0.0000000000072 SCF= 17 Eeigen=-228.4714732435805 (Hartree) NormRD= 0.0000000000071 SCF= 18 Eeigen=-228.4714733040864 (Hartree) NormRD= 0.0000000000071 SCF= 19 Eeigen=-228.4714733644770 (Hartree) NormRD= 0.0000000000071 SCF= 20 Eeigen=-228.4714734247519 (Hartree) NormRD= 0.0000000000070 SCF= 21 Eeigen=-228.4714734849117 (Hartree) NormRD= 0.0000000000070 SCF= 22 Eeigen=-228.4714735449567 (Hartree) NormRD= 0.0000000000070 SCF= 23 Eeigen=-228.4714736048872 (Hartree) NormRD= 0.0000000000070 SCF= 24 Eeigen=-228.4714736647025 (Hartree) NormRD= 0.0000000000069 SCF= 25 Eeigen=-228.4714737244049 (Hartree) NormRD= 0.0000000000069 SCF= 26 Eeigen=-228.4714737839924 (Hartree) NormRD= 0.0000000000069 SCF= 27 Eeigen=-228.4714738434659 (Hartree) NormRD= 0.0000000000069 SCF= 28 Eeigen=-228.4714739028262 (Hartree) NormRD= 0.0000000000068 SCF= 29 Eeigen=-228.4714739620735 (Hartree) NormRD= 0.0000000000068 SCF= 30 Eeigen=-228.4714740212076 (Hartree) NormRD= 0.0000000000068 SCF= 31 Eeigen=-228.4714740802280 (Hartree) NormRD= 0.0000000000068 SCF= 32 Eeigen=-228.4714741391362 (Hartree) NormRD= 0.0000000000067 SCF= 33 Eeigen=-228.4714741979321 (Hartree) NormRD= 0.0000000000067 SCF= 34 Eeigen=-228.4714742566158 (Hartree) NormRD= 0.0000000000067 SCF= 35 Eeigen=-228.4714743151866 (Hartree) NormRD= 0.0000000000067 SCF= 36 Eeigen=-228.4714743736455 (Hartree) NormRD= 0.0000000000066 SCF= 37 Eeigen=-228.4714744319942 (Hartree) NormRD= 0.0000000000066 SCF= 38 Eeigen=-228.4714744902300 (Hartree) NormRD= 0.0000000000066 SCF= 39 Eeigen=-228.4714745483563 (Hartree) NormRD= 0.0000000000066 SCF= 40 Eeigen=-228.4714746063701 (Hartree) NormRD= 0.0000000000065 SCF= 41 Eeigen=-228.4714746642732 (Hartree) NormRD= 0.0000000000065 SCF= 42 Eeigen=-228.4714747220658 (Hartree) NormRD= 0.0000000000065 SCF= 43 Eeigen=-228.4714747797485 (Hartree) NormRD= 0.0000000000065 SCF= 44 Eeigen=-228.4714748373207 (Hartree) NormRD= 0.0000000000064 SCF= 45 Eeigen=-228.4714748947831 (Hartree) NormRD= 0.0000000000064 SCF= 46 Eeigen=-228.4714749521359 (Hartree) NormRD= 0.0000000000064 SCF= 47 Eeigen=-228.4714750093785 (Hartree) NormRD= 0.0000000000064 SCF= 48 Eeigen=-228.4714750665126 (Hartree) NormRD= 0.0000000000063 SCF= 49 Eeigen=-228.4714751235376 (Hartree) NormRD= 0.0000000000063 SCF= 50 Eeigen=-228.4714751804528 (Hartree) NormRD= 0.0000000000063 SCF= 51 Eeigen=-228.4714752372602 (Hartree) NormRD= 0.0000000000063 SCF= 52 Eeigen=-228.4714752939584 (Hartree) NormRD= 0.0000000000062 SCF= 53 Eeigen=-228.4714753505484 (Hartree) NormRD= 0.0000000000062 SCF= 54 Eeigen=-228.4714754070309 (Hartree) NormRD= 0.0000000000062 SCF= 55 Eeigen=-228.4714754634051 (Hartree) NormRD= 0.0000000000062 SCF= 56 Eeigen=-228.4714755196718 (Hartree) NormRD= 0.0000000000061 SCF= 57 Eeigen=-228.4714755758309 (Hartree) NormRD= 0.0000000000061 SCF= 58 Eeigen=-228.4714756318824 (Hartree) NormRD= 0.0000000000061 SCF= 59 Eeigen=-228.4714756878284 (Hartree) NormRD= 0.0000000000061 SCF= 60 Eeigen=-228.4714757436658 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -88.0717194567762 -88.0717194567762 n= 2 l= 0 -7.7421250420616 -7.7421250420616 n= 2 l= 1 -5.7316145281256 -5.7778881135819 n= 3 l= 0 -0.6346477896675 -0.6346477896675 n= 3 l= 1 -0.2599171188508 -0.2630745019155 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -228.4714757436658 Ekin = 399.3754111907620 EHart = 177.1986870522543 Exc = -24.2240178882438 Eec = -950.2234282406467 Etot = Ekin + EHart + Exc + Eec Etot = -397.8733478858742 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0443206506 0.0443206506 L=0, dif of log deris for semi local = 0.1847825364 0.1847825364 L=1, dif of log deris for all electrons = 0.0248074659 0.0132757876 L=1, dif of log deris for semi local = 0.0973635494 0.0581846336 L=2, dif of log deris for all electrons = 1087910.8476201051 127067.8765085798 L=2, dif of log deris for semi local = 993313.8888932520 78332.8737438287 *********************************************************** ** Core electron densities for PCC ** ***********************************************************