*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mo_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mo_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 42 max.occupied.N 5 total.electron 42.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 0.400 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # 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 0.12 # default=1.0 pcc.ratio.origin 7.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 3200 # 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 -726.5782165880685 -726.5782165880685 n= 2 l= 0 -102.5622097734909 -102.5622097734909 n= 2 l= 1 -90.4898078726504 -94.3919905658138 n= 3 l= 0 -17.4269278866766 -17.4269278866766 n= 3 l= 1 -13.6788183192861 -14.3216077776472 n= 3 l= 2 -8.0501439585486 -8.1717731327776 n= 4 l= 0 -2.3602837101549 -2.3602837101549 n= 4 l= 1 -1.3835436804479 -1.4760926389578 n= 4 l= 2 -0.1404998583098 -0.1479729812726 n= 5 l= 0 -0.1591567203342 -0.1591567203342 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2427.0707827571127 Ekin = 4206.7482564036573 EHart = 1661.3568235736270 Exc = -119.6693096181370 Eec = -9797.8958477969536 Etot = Ekin + EHart + Exc + Eec Etot = -4049.4600774378064 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5.9630090254 5.9630090254 L=0, dif of log deris for semi local = 2672.6200093121 2672.6200093121 L=1, dif of log deris for all electrons = 1635.3288895204 450668.2594054341 L=1, dif of log deris for semi local = 11021.3893626080 4862.3935210918 L=2, dif of log deris for all electrons = 0.0001667236 0.0132121989 L=2, dif of log deris for semi local = 0.0000089327 0.0080545305 L=3, dif of log deris for all electrons = 0.2671867926 0.2507017223 L=3, dif of log deris for semi local = 0.3318388873 0.3577451017 *********************************************************** ** Core electron densities for PCC ** ***********************************************************