*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name K_CA11 Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile K_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 19 max.occupied.N 4 total.electron 19.0 valence.electron 9.0 # # 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 6 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 20 # 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 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 ***************************************************** SCF= 1 Eeigen=-353.3965995707420 (Hartree) NormRD= 0.5670331101413 SCF= 2 Eeigen=-353.0305531629696 (Hartree) NormRD= 0.5038321180110 SCF= 3 Eeigen=-353.0229878449470 (Hartree) NormRD= 0.4945219937151 SCF= 4 Eeigen=-352.6398101706321 (Hartree) NormRD= 0.1214821600511 SCF= 5 Eeigen=-352.5004364532101 (Hartree) NormRD= 0.0137871920195 SCF= 6 Eeigen=-352.4740079866937 (Hartree) NormRD= 0.0009095122059 SCF= 7 Eeigen=-352.4666333910038 (Hartree) NormRD= 0.0000389528716 SCF= 8 Eeigen=-352.4667829209688 (Hartree) NormRD= 0.0000013568894 SCF= 9 Eeigen=-352.4663201678264 (Hartree) NormRD= 0.0000000469355 SCF= 10 Eeigen=-352.4665075377767 (Hartree) NormRD= 0.0000000017493 SCF= 11 Eeigen=-352.4664207150678 (Hartree) NormRD= 0.0000000000616 SCF= 12 Eeigen=-352.4664640640690 (Hartree) NormRD= 0.0000000000037 SCF= 13 Eeigen=-352.4664628512421 (Hartree) NormRD= 0.0000000000032 SCF= 14 Eeigen=-352.4664628289074 (Hartree) NormRD= 0.0000000000032 SCF= 15 Eeigen=-352.4664628066095 (Hartree) NormRD= 0.0000000000032 SCF= 16 Eeigen=-352.4664627843530 (Hartree) NormRD= 0.0000000000032 SCF= 17 Eeigen=-352.4664627621380 (Hartree) NormRD= 0.0000000000032 SCF= 18 Eeigen=-352.4664627399632 (Hartree) NormRD= 0.0000000000032 SCF= 19 Eeigen=-352.4664627178311 (Hartree) NormRD= 0.0000000000032 SCF= 20 Eeigen=-352.4664626957401 (Hartree) NormRD= 0.0000000000032 SCF= 21 Eeigen=-352.4664626736896 (Hartree) NormRD= 0.0000000000032 SCF= 22 Eeigen=-352.4664626516812 (Hartree) NormRD= 0.0000000000032 SCF= 23 Eeigen=-352.4664626297130 (Hartree) NormRD= 0.0000000000032 SCF= 24 Eeigen=-352.4664626077858 (Hartree) NormRD= 0.0000000000031 SCF= 25 Eeigen=-352.4664625858987 (Hartree) NormRD= 0.0000000000031 SCF= 26 Eeigen=-352.4664625640536 (Hartree) NormRD= 0.0000000000031 SCF= 27 Eeigen=-352.4664625422485 (Hartree) NormRD= 0.0000000000031 SCF= 28 Eeigen=-352.4664625204840 (Hartree) NormRD= 0.0000000000031 SCF= 29 Eeigen=-352.4664624987594 (Hartree) NormRD= 0.0000000000031 SCF= 30 Eeigen=-352.4664624770776 (Hartree) NormRD= 0.0000000000031 SCF= 31 Eeigen=-352.4664624554330 (Hartree) NormRD= 0.0000000000031 SCF= 32 Eeigen=-352.4664624338309 (Hartree) NormRD= 0.0000000000031 SCF= 33 Eeigen=-352.4664624122676 (Hartree) NormRD= 0.0000000000031 SCF= 34 Eeigen=-352.4664623907451 (Hartree) NormRD= 0.0000000000031 SCF= 35 Eeigen=-352.4664623692637 (Hartree) NormRD= 0.0000000000031 SCF= 36 Eeigen=-352.4664623478213 (Hartree) NormRD= 0.0000000000030 SCF= 37 Eeigen=-352.4664623264200 (Hartree) NormRD= 0.0000000000030 SCF= 38 Eeigen=-352.4664623050566 (Hartree) NormRD= 0.0000000000030 SCF= 39 Eeigen=-352.4664622837327 (Hartree) NormRD= 0.0000000000030 SCF= 40 Eeigen=-352.4664622624504 (Hartree) NormRD= 0.0000000000030 SCF= 41 Eeigen=-352.4664622412062 (Hartree) NormRD= 0.0000000000030 SCF= 42 Eeigen=-352.4664622200025 (Hartree) NormRD= 0.0000000000030 SCF= 43 Eeigen=-352.4664621988391 (Hartree) NormRD= 0.0000000000030 SCF= 44 Eeigen=-352.4664621777128 (Hartree) NormRD= 0.0000000000030 SCF= 45 Eeigen=-352.4664621566267 (Hartree) NormRD= 0.0000000000030 SCF= 46 Eeigen=-352.4664621355806 (Hartree) NormRD= 0.0000000000030 SCF= 47 Eeigen=-352.4664621145735 (Hartree) NormRD= 0.0000000000030 SCF= 48 Eeigen=-352.4664620936053 (Hartree) NormRD= 0.0000000000030 SCF= 49 Eeigen=-352.4664620726762 (Hartree) NormRD= 0.0000000000029 SCF= 50 Eeigen=-352.4664620517854 (Hartree) NormRD= 0.0000000000029 SCF= 51 Eeigen=-352.4664620309338 (Hartree) NormRD= 0.0000000000029 SCF= 52 Eeigen=-352.4664620101213 (Hartree) NormRD= 0.0000000000029 SCF= 53 Eeigen=-352.4664619893473 (Hartree) NormRD= 0.0000000000029 SCF= 54 Eeigen=-352.4664619686124 (Hartree) NormRD= 0.0000000000029 SCF= 55 Eeigen=-352.4664619479170 (Hartree) NormRD= 0.0000000000029 SCF= 56 Eeigen=-352.4664619272586 (Hartree) NormRD= 0.0000000000029 SCF= 57 Eeigen=-352.4664619066386 (Hartree) NormRD= 0.0000000000029 SCF= 58 Eeigen=-352.4664618860583 (Hartree) NormRD= 0.0000000000029 SCF= 59 Eeigen=-352.4664618655151 (Hartree) NormRD= 0.0000000000029 SCF= 60 Eeigen=-352.4664618450113 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -128.9885671222489 -128.9885671222489 n= 2 l= 0 -12.9350670474989 -12.9350670474989 n= 2 l= 1 -10.2455894123542 -10.3515043065847 n= 3 l= 0 -1.2911950182838 -1.2911950182838 n= 3 l= 1 -0.6877331980013 -0.6976852662482 n= 4 l= 0 -0.0892669193828 -0.0892669193828 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -352.4664618450113 Ekin = 604.5105239204164 EHart = 258.4294849886429 Exc = -31.8062069730111 Eec = -1431.7687880916869 Etot = Ekin + EHart + Exc + Eec Etot = -600.6349861556387 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.9460153420 1.9460153420 L=0, dif of log deris for semi local = 22.4677463062 22.4677463062 L=1, dif of log deris for all electrons = 0.0351486997 0.0513620655 L=1, dif of log deris for semi local = 40.4035729361 81.8008417191 L=2, dif of log deris for all electrons = 0.0011735563 0.0010289908 L=2, dif of log deris for semi local = 0.0041130176 0.0041345210 L=3, dif of log deris for all electrons = 0.0000789349 0.0002149402 L=3, dif of log deris for semi local = 0.0001699881 0.0001708454 *********************************************************** ** Core electron densities for PCC ** ***********************************************************