*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cs_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cs_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 55 max.occupied.N 6 total.electron 55.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -9.7 # 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 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 2.60 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.2 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 -1311.9553180720927 -1311.9553180720927 n= 2 l= 0 -205.5785500558367 -205.5785500558367 n= 2 l= 1 -180.5102374065058 -193.4057264035819 n= 3 l= 0 -42.6865573696927 -42.6865573696927 n= 3 l= 1 -35.1431826806024 -37.6119333666493 n= 3 l= 2 -25.6888899111233 -26.2126725230604 n= 4 l= 0 -8.0315082423232 -8.0315082423232 n= 4 l= 1 -5.7057662279862 -6.2132024677912 n= 4 l= 2 -2.6666793357513 -2.7505053085199 n= 5 l= 0 -0.9789138099938 -0.9789138099938 n= 5 l= 1 -0.4752069041229 -0.5359744048313 n= 6 l= 0 -0.0814012437037 -0.0814012437037 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4803.9405213220707 Ekin = 8339.1125805273241 EHart = 3057.5315221745127 Exc = -187.1723160709752 Eec = -19009.8249119305183 Etot = Ekin + EHart + Exc + Eec Etot = -7800.3531252996563 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 32.9717517819 32.9717517819 L=0, dif of log deris for semi local = 1079.2231273549 1079.2231273549 L=1, dif of log deris for all electrons = 175386.3369235939 0.3034485927 L=1, dif of log deris for semi local = 114423.0518318659 0.1261063680 L=2, dif of log deris for all electrons = 0.1110411312 0.4890808933 L=2, dif of log deris for semi local = 0.1961755584 0.2778415975 L=3, dif of log deris for all electrons = 398.6233226168 254.0956282992 L=3, dif of log deris for semi local = 541.1714629332 283.9732744539 *********************************************************** ** Core electron densities for PCC ** ***********************************************************