*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cr_PBE13 Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cr_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 24 max.occupied.N 4 total.electron 24.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 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 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # 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 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 0.06 # default=1.0 pcc.ratio.origin 12.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -216.0565861645333 -216.0565861645333 n= 2 l= 0 -24.6506249117008 -24.6506249117008 n= 2 l= 1 -20.6375483062880 -20.9548080225901 n= 3 l= 0 -2.8611321080536 -2.8611321080536 n= 3 l= 1 -1.7955846562070 -1.8335551610242 n= 3 l= 2 -0.2183215112710 -0.2215947512288 n= 4 l= 0 -0.1804724284318 -0.1804724284318 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -624.0419521887663 Ekin = 1063.3198972628156 EHart = 440.9611737154381 Exc = -48.4960865431615 Eec = -2506.5604697493191 Etot = Ekin + EHart + Exc + Eec Etot = -1050.7754853142269 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7.9108239936 7.9108239936 L=0, dif of log deris for semi local = 521.9479483644 521.9479483644 L=1, dif of log deris for all electrons = 25186.3210893483 1.4589932236 L=1, dif of log deris for semi local = 34546.4119685346 88.2796841557 L=2, dif of log deris for all electrons = 171.9230370957 36.6008649262 L=2, dif of log deris for semi local = 4319.1606194213 2198.7978462201 L=3, dif of log deris for all electrons = 0.0825972599 0.1202863028 L=3, dif of log deris for semi local = 0.0014606929 0.0017209027 *********************************************************** ** Core electron densities for PCC ** ***********************************************************