*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ho_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ho_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 67 max.occupied.N 6 total.electron 67.0 valence.electron 21.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 0.2 # 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 8.0 # 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 3000 # default=300 matching.point.ratio 0.67 # 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 -2032.9344029516865 -2032.9344029516865 n= 2 l= 0 -339.5549662992631 -339.5549662992631 n= 2 l= 1 -291.7570123095137 -323.1093483298577 n= 3 l= 0 -75.7711423131877 -75.7711423131877 n= 3 l= 1 -62.0612249335528 -68.6038229182834 n= 3 l= 2 -48.3469825410392 -49.7747951133950 n= 4 l= 0 -14.9347527737395 -14.9347527737395 n= 4 l= 1 -10.6234447226243 -12.0973102856139 n= 4 l= 2 -5.6891208396011 -5.9558402751674 n= 4 l= 3 -0.0927114632071 -0.1281493393546 n= 5 l= 0 -1.8423168689520 -1.8423168689520 n= 5 l= 1 -0.8940042197134 -1.0785173555166 n= 6 l= 0 -0.1448150933314 -0.1448150933314 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7791.0872760844504 Ekin = 14018.2519994843169 EHart = 4956.4907370100182 Exc = -264.9665634527535 Eec = -31370.6746155685396 Etot = Ekin + EHart + Exc + Eec Etot = -12660.8984425269573 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5614.1228894605 5614.1228894605 L=0, dif of log deris for semi local = 5172.6085460619 5172.6085460619 L=1, dif of log deris for all electrons = 30049.4135364171 379204.9437629472 L=1, dif of log deris for semi local = 5343.1586215267 306821.5253104345 L=2, dif of log deris for all electrons = 0.0273867130 0.2029751667 L=2, dif of log deris for semi local = 0.1314609745 0.5149036108 L=3, dif of log deris for all electrons = 925600.1291128658 5272.7859633944 L=3, dif of log deris for semi local = 916709.2507535432 4406.1533135189 *********************************************************** ** Core electron densities for PCC ** ***********************************************************