*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Br_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Br_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 35 max.occupied.N 4 total.electron 35.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 0.500 # 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 3 # 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 2.30 # 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 20 # 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 0.1 # default=1.0 pcc.ratio.origin 10.0 # 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 20.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -488.0150605945857 -488.0150605945857 n= 2 l= 0 -63.4819760054310 -63.4819760054310 n= 2 l= 1 -55.4814428923324 -57.2210696180671 n= 3 l= 0 -8.6946460459370 -8.6946460459370 n= 3 l= 1 -6.2663606124845 -6.5173712527593 n= 3 l= 2 -2.4332032705777 -2.4730042132193 n= 4 l= 0 -0.7430634123112 -0.7430634123112 n= 4 l= 1 -0.2859122168587 -0.3045513711191 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1524.3354216323889 Ekin = 2672.8967426913523 EHart = 1109.3965261557639 Exc = -88.9702664155807 Eec = -6298.1447743703820 Etot = Ekin + EHart + Exc + Eec Etot = -2604.8217719388467 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.3263695156 0.3263695156 L=0, dif of log deris for semi local = 2.4985686532 2.4985686532 L=1, dif of log deris for all electrons = 203095455.3539849222 0.0059366191 L=1, dif of log deris for semi local = 77011887.7725187987 0.0137828617 L=2, dif of log deris for all electrons = 0.0118509477 0.0036092527 L=2, dif of log deris for semi local = 0.0118229611 0.0065495049 L=3, dif of log deris for all electrons = 0.0517525679 0.0536649465 L=3, dif of log deris for semi local = 0.0080411224 0.0082818659 *********************************************************** ** Core electron densities for PCC ** ***********************************************************