*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ca_CA13 Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ca_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 20 max.occupied.N 4 total.electron 20.0 valence.electron 10.0 # # 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 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 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=-404.0657482529483 (Hartree) NormRD= 1.0076053361831 SCF= 2 Eeigen=-403.6260684534021 (Hartree) NormRD= 0.9207034052570 SCF= 3 Eeigen=-403.6272224664175 (Hartree) NormRD= 0.8989071069554 SCF= 4 Eeigen=-403.6842688677442 (Hartree) NormRD= 0.2211501785572 SCF= 5 Eeigen=-403.5017155888633 (Hartree) NormRD= 0.0242527874916 SCF= 6 Eeigen=-403.3926443031274 (Hartree) NormRD= 0.0015414522056 SCF= 7 Eeigen=-403.3727342085442 (Hartree) NormRD= 0.0000656176373 SCF= 8 Eeigen=-403.3663531810560 (Hartree) NormRD= 0.0000022611553 SCF= 9 Eeigen=-403.3659531945398 (Hartree) NormRD= 0.0000000810366 SCF= 10 Eeigen=-403.3655385017229 (Hartree) NormRD= 0.0000000027815 SCF= 11 Eeigen=-403.3655832060979 (Hartree) NormRD= 0.0000000001099 SCF= 12 Eeigen=-403.3655413229740 (Hartree) NormRD= 0.0000000000038 SCF= 13 Eeigen=-403.3655425428506 (Hartree) NormRD= 0.0000000000031 SCF= 14 Eeigen=-403.3655425544558 (Hartree) NormRD= 0.0000000000031 SCF= 15 Eeigen=-403.3655425660335 (Hartree) NormRD= 0.0000000000031 SCF= 16 Eeigen=-403.3655425775918 (Hartree) NormRD= 0.0000000000031 SCF= 17 Eeigen=-403.3655425891274 (Hartree) NormRD= 0.0000000000031 SCF= 18 Eeigen=-403.3655426006416 (Hartree) NormRD= 0.0000000000031 SCF= 19 Eeigen=-403.3655426121327 (Hartree) NormRD= 0.0000000000030 SCF= 20 Eeigen=-403.3655426236053 (Hartree) NormRD= 0.0000000000030 SCF= 21 Eeigen=-403.3655426350547 (Hartree) NormRD= 0.0000000000030 SCF= 22 Eeigen=-403.3655426464829 (Hartree) NormRD= 0.0000000000030 SCF= 23 Eeigen=-403.3655426578898 (Hartree) NormRD= 0.0000000000030 SCF= 24 Eeigen=-403.3655426692743 (Hartree) NormRD= 0.0000000000030 SCF= 25 Eeigen=-403.3655426806375 (Hartree) NormRD= 0.0000000000030 SCF= 26 Eeigen=-403.3655426919807 (Hartree) NormRD= 0.0000000000030 SCF= 27 Eeigen=-403.3655427033024 (Hartree) NormRD= 0.0000000000030 SCF= 28 Eeigen=-403.3655427146018 (Hartree) NormRD= 0.0000000000030 SCF= 29 Eeigen=-403.3655427258803 (Hartree) NormRD= 0.0000000000030 SCF= 30 Eeigen=-403.3655427371375 (Hartree) NormRD= 0.0000000000030 SCF= 31 Eeigen=-403.3655427483737 (Hartree) NormRD= 0.0000000000030 SCF= 32 Eeigen=-403.3655427595903 (Hartree) NormRD= 0.0000000000030 SCF= 33 Eeigen=-403.3655427707836 (Hartree) NormRD= 0.0000000000030 SCF= 34 Eeigen=-403.3655427819559 (Hartree) NormRD= 0.0000000000030 SCF= 35 Eeigen=-403.3655427931076 (Hartree) NormRD= 0.0000000000029 SCF= 36 Eeigen=-403.3655428042393 (Hartree) NormRD= 0.0000000000029 SCF= 37 Eeigen=-403.3655428153496 (Hartree) NormRD= 0.0000000000029 SCF= 38 Eeigen=-403.3655428264379 (Hartree) NormRD= 0.0000000000029 SCF= 39 Eeigen=-403.3655428375080 (Hartree) NormRD= 0.0000000000029 SCF= 40 Eeigen=-403.3655428485551 (Hartree) NormRD= 0.0000000000029 SCF= 41 Eeigen=-403.3655428595816 (Hartree) NormRD= 0.0000000000029 SCF= 42 Eeigen=-403.3655428705891 (Hartree) NormRD= 0.0000000000029 SCF= 43 Eeigen=-403.3655428815745 (Hartree) NormRD= 0.0000000000029 SCF= 44 Eeigen=-403.3655428925384 (Hartree) NormRD= 0.0000000000029 SCF= 45 Eeigen=-403.3655429034836 (Hartree) NormRD= 0.0000000000029 SCF= 46 Eeigen=-403.3655429144069 (Hartree) NormRD= 0.0000000000029 SCF= 47 Eeigen=-403.3655429253097 (Hartree) NormRD= 0.0000000000029 SCF= 48 Eeigen=-403.3655429361910 (Hartree) NormRD= 0.0000000000029 SCF= 49 Eeigen=-403.3655429470544 (Hartree) NormRD= 0.0000000000029 SCF= 50 Eeigen=-403.3655429578968 (Hartree) NormRD= 0.0000000000029 SCF= 51 Eeigen=-403.3655429687181 (Hartree) NormRD= 0.0000000000028 SCF= 52 Eeigen=-403.3655429795186 (Hartree) NormRD= 0.0000000000028 SCF= 53 Eeigen=-403.3655429902992 (Hartree) NormRD= 0.0000000000028 SCF= 54 Eeigen=-403.3655430010603 (Hartree) NormRD= 0.0000000000028 SCF= 55 Eeigen=-403.3655430117985 (Hartree) NormRD= 0.0000000000028 SCF= 56 Eeigen=-403.3655430225194 (Hartree) NormRD= 0.0000000000028 SCF= 57 Eeigen=-403.3655430332193 (Hartree) NormRD= 0.0000000000028 SCF= 58 Eeigen=-403.3655430438983 (Hartree) NormRD= 0.0000000000028 SCF= 59 Eeigen=-403.3655430545579 (Hartree) NormRD= 0.0000000000028 SCF= 60 Eeigen=-403.3655430651980 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -144.6472889003826 -144.6472889003826 n= 2 l= 0 -15.1691895612228 -15.1691895612228 n= 2 l= 1 -12.2385017517726 -12.3735091854101 n= 3 l= 0 -1.7188385481670 -1.7188385481670 n= 3 l= 1 -1.0219682984310 -1.0362460100032 n= 4 l= 0 -0.1421166544012 -0.1421166544012 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -403.3655430651980 Ekin = 683.8516724966078 EHart = 286.5101987426122 Exc = -34.3319902771921 Eec = -1614.8212043518438 Etot = Ekin + EHart + Exc + Eec Etot = -678.7913233898159 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1938.8859945075 1938.8859945075 L=0, dif of log deris for semi local = 17571.0054462464 17571.0054462464 L=1, dif of log deris for all electrons = 9.7656102571 0.0588679314 L=1, dif of log deris for semi local = 49142.8052776413 1594.1663416856 L=2, dif of log deris for all electrons = 572.9754502839 15663.9152253593 L=2, dif of log deris for semi local = 7234.1676607794 65687.1453303636 L=3, dif of log deris for all electrons = 164.6009852210 259.4089334949 L=3, dif of log deris for semi local = 117.2888808850 102.9005916042 *********************************************************** ** Core electron densities for PCC ** ***********************************************************