*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 74 max.occupied.N 6 total.electron 74.0 valence.electron 14.0 # # 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 0.500 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # 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 60 # 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 0.3 # default=1.0 pcc.ratio.origin 6.0 # 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 30000.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # 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 -2544.4468019340811 -2544.4468019340811 n= 2 l= 0 -438.4160149053592 -438.4160149053592 n= 2 l= 1 -369.6550556583362 -419.1271361781136 n= 3 l= 0 -100.8717158111807 -100.8717158111807 n= 3 l= 1 -81.6325502457044 -92.3215924078733 n= 3 l= 2 -64.9240570107445 -67.2451709373322 n= 4 l= 0 -20.7590737042884 -20.7590737042884 n= 4 l= 1 -14.7409724642509 -17.2249669435194 n= 4 l= 2 -8.4852740112235 -8.9416455089267 n= 4 l= 3 -1.1523423588396 -1.2336190433679 n= 5 l= 0 -2.8855118413014 -2.8855118413014 n= 5 l= 1 -1.4776412281687 -1.8388467672281 n= 5 l= 2 -0.1578969039882 -0.1842410192153 n= 6 l= 0 -0.2169334945863 -0.2169334945863 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9974.6151320641729 Ekin = 18417.6462447383965 EHart = 6350.1080552532521 Exc = -317.4964275587810 Eec = -40671.0151249490373 Etot = Ekin + EHart + Exc + Eec Etot = -16220.7572525161704 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5.9044625743 5.9044625743 L=0, dif of log deris for semi local = 2736.2365854423 2736.2365854423 L=1, dif of log deris for all electrons = 5.8370782833 0.1033317939 L=1, dif of log deris for semi local = 3236.2899359726 4520.8132484599 L=2, dif of log deris for all electrons = 0.1260786790 0.0102966372 L=2, dif of log deris for semi local = 0.1546739414 0.0123509659 *********************************************************** ** Core electron densities for PCC ** ***********************************************************