*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name He_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile He_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 2 max.occupied.N 1 total.electron 2.0 valence.electron 2.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 3.00 # 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 off # ON|OFF pcc.ratio 0.05 # 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 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -1.0725762512908 (Hartree) NormRD= 0.0000016588231 SCF= 2 Eeigen= -1.1404314755636 (Hartree) NormRD= 0.0000005188203 SCF= 3 Eeigen= -1.1404296634992 (Hartree) NormRD= 0.0000005160701 SCF= 4 Eeigen= -1.1405114836429 (Hartree) NormRD= 0.0000002230621 SCF= 5 Eeigen= -1.1405746308969 (Hartree) NormRD= 0.0000000394174 SCF= 6 Eeigen= -1.1405605332613 (Hartree) NormRD= 0.0000000050192 SCF= 7 Eeigen= -1.1405310413627 (Hartree) NormRD= 0.0000000005184 SCF= 8 Eeigen= -1.1405167699725 (Hartree) NormRD= 0.0000000000501 SCF= 9 Eeigen= -1.1405145020237 (Hartree) NormRD= 0.0000000000207 SCF= 10 Eeigen= -1.1405144298776 (Hartree) NormRD= 0.0000000000200 SCF= 11 Eeigen= -1.1405144259848 (Hartree) NormRD= 0.0000000000200 SCF= 12 Eeigen= -1.1405144220960 (Hartree) NormRD= 0.0000000000199 SCF= 13 Eeigen= -1.1405144182110 (Hartree) NormRD= 0.0000000000199 SCF= 14 Eeigen= -1.1405144143300 (Hartree) NormRD= 0.0000000000199 SCF= 15 Eeigen= -1.1405144104529 (Hartree) NormRD= 0.0000000000198 SCF= 16 Eeigen= -1.1405144065797 (Hartree) NormRD= 0.0000000000198 SCF= 17 Eeigen= -1.1405144027104 (Hartree) NormRD= 0.0000000000197 SCF= 18 Eeigen= -1.1405143988450 (Hartree) NormRD= 0.0000000000197 SCF= 19 Eeigen= -1.1405143949835 (Hartree) NormRD= 0.0000000000197 SCF= 20 Eeigen= -1.1405143911259 (Hartree) NormRD= 0.0000000000196 SCF= 21 Eeigen= -1.1405143872722 (Hartree) NormRD= 0.0000000000196 SCF= 22 Eeigen= -1.1405143834223 (Hartree) NormRD= 0.0000000000195 SCF= 23 Eeigen= -1.1405143795763 (Hartree) NormRD= 0.0000000000195 SCF= 24 Eeigen= -1.1405143757342 (Hartree) NormRD= 0.0000000000195 SCF= 25 Eeigen= -1.1405143718960 (Hartree) NormRD= 0.0000000000194 SCF= 26 Eeigen= -1.1405143680616 (Hartree) NormRD= 0.0000000000194 SCF= 27 Eeigen= -1.1405143642311 (Hartree) NormRD= 0.0000000000194 SCF= 28 Eeigen= -1.1405143604045 (Hartree) NormRD= 0.0000000000193 SCF= 29 Eeigen= -1.1405143565817 (Hartree) NormRD= 0.0000000000193 SCF= 30 Eeigen= -1.1405143527628 (Hartree) NormRD= 0.0000000000192 SCF= 31 Eeigen= -1.1405143489477 (Hartree) NormRD= 0.0000000000192 SCF= 32 Eeigen= -1.1405143451364 (Hartree) NormRD= 0.0000000000192 SCF= 33 Eeigen= -1.1405143413290 (Hartree) NormRD= 0.0000000000191 SCF= 34 Eeigen= -1.1405143375254 (Hartree) NormRD= 0.0000000000191 SCF= 35 Eeigen= -1.1405143337257 (Hartree) NormRD= 0.0000000000191 SCF= 36 Eeigen= -1.1405143299297 (Hartree) NormRD= 0.0000000000190 SCF= 37 Eeigen= -1.1405143261376 (Hartree) NormRD= 0.0000000000190 SCF= 38 Eeigen= -1.1405143223494 (Hartree) NormRD= 0.0000000000189 SCF= 39 Eeigen= -1.1405143185649 (Hartree) NormRD= 0.0000000000189 SCF= 40 Eeigen= -1.1405143147842 (Hartree) NormRD= 0.0000000000189 SCF= 41 Eeigen= -1.1405143110074 (Hartree) NormRD= 0.0000000000188 SCF= 42 Eeigen= -1.1405143072343 (Hartree) NormRD= 0.0000000000188 SCF= 43 Eeigen= -1.1405143034651 (Hartree) NormRD= 0.0000000000188 SCF= 44 Eeigen= -1.1405142996996 (Hartree) NormRD= 0.0000000000187 SCF= 45 Eeigen= -1.1405142959380 (Hartree) NormRD= 0.0000000000187 SCF= 46 Eeigen= -1.1405142921801 (Hartree) NormRD= 0.0000000000186 SCF= 47 Eeigen= -1.1405142884260 (Hartree) NormRD= 0.0000000000186 SCF= 48 Eeigen= -1.1405142846757 (Hartree) NormRD= 0.0000000000186 SCF= 49 Eeigen= -1.1405142809292 (Hartree) NormRD= 0.0000000000185 SCF= 50 Eeigen= -1.1405142771865 (Hartree) NormRD= 0.0000000000185 SCF= 51 Eeigen= -1.1405142734475 (Hartree) NormRD= 0.0000000000185 SCF= 52 Eeigen= -1.1405142697123 (Hartree) NormRD= 0.0000000000184 SCF= 53 Eeigen= -1.1405142659808 (Hartree) NormRD= 0.0000000000184 SCF= 54 Eeigen= -1.1405142622531 (Hartree) NormRD= 0.0000000000184 SCF= 55 Eeigen= -1.1405142585292 (Hartree) NormRD= 0.0000000000183 SCF= 56 Eeigen= -1.1405142548090 (Hartree) NormRD= 0.0000000000183 SCF= 57 Eeigen= -1.1405142510925 (Hartree) NormRD= 0.0000000000182 SCF= 58 Eeigen= -1.1405142473798 (Hartree) NormRD= 0.0000000000182 SCF= 59 Eeigen= -1.1405142436709 (Hartree) NormRD= 0.0000000000182 SCF= 60 Eeigen= -1.1405142399656 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -0.5702571199828 -0.5702571199828 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1.1405142399656 Ekin = 2.7667606575159 EHart = 1.9955143850352 Exc = -0.9725730656437 Eec = -6.6241815223128 Etot = Ekin + EHart + Exc + Eec Etot = -2.8344795454053 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0080166545 0.0080166545 L=0, dif of log deris for semi local = 0.5265478623 0.5265478623 L=1, dif of log deris for all electrons = 0.0000003790 0.0000004375 L=1, dif of log deris for semi local = 0.0000000245 0.0000000241 L=2, dif of log deris for all electrons = 0.0000000039 0.0000000080 L=2, dif of log deris for semi local = 0.0000000003 0.0000000003