*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sn_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sn_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 50 max.occupied.N 5 total.electron 50.0 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 0.700 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-4223.9393901540052 (Hartree) NormRD=27824.2695104932282 SCF= 2 Eeigen=-4221.6790158465647 (Hartree) NormRD=27797.9860893459627 SCF= 3 Eeigen=-4373.5974308686846 (Hartree) NormRD=2220.3320942916894 SCF= 4 Eeigen=-3518.6005684641091 (Hartree) NormRD=686.9745827599081 SCF= 5 Eeigen=-4034.3199837195862 (Hartree) NormRD=124.0472890083467 SCF= 6 Eeigen=-3686.2753396330259 (Hartree) NormRD= 9.7059443635905 SCF= 7 Eeigen=-3792.8476521775156 (Hartree) NormRD= 2.7367736890217 SCF= 8 Eeigen=-3729.6515764369246 (Hartree) NormRD= 0.5464481473048 SCF= 9 Eeigen=-3766.0806098243329 (Hartree) NormRD= 0.2313413865742 SCF= 10 Eeigen=-3743.6214064283868 (Hartree) NormRD= 0.0769293928365 SCF= 11 Eeigen=-3757.0167868718368 (Hartree) NormRD= 0.0293997687711 SCF= 12 Eeigen=-3748.8044042518045 (Hartree) NormRD= 0.0106314045907 SCF= 13 Eeigen=-3753.7531615063172 (Hartree) NormRD= 0.0039464075019 SCF= 14 Eeigen=-3750.7359094265885 (Hartree) NormRD= 0.0014493027395 SCF= 15 Eeigen=-3752.5619341569154 (Hartree) NormRD= 0.0005345975916 SCF= 16 Eeigen=-3751.4515456547583 (Hartree) NormRD= 0.0001968789544 SCF= 17 Eeigen=-3752.1247358072983 (Hartree) NormRD= 0.0000725387755 SCF= 18 Eeigen=-3751.7158295984477 (Hartree) NormRD= 0.0000267255323 SCF= 19 Eeigen=-3751.9639114569522 (Hartree) NormRD= 0.0000098455605 SCF= 20 Eeigen=-3751.8132894766904 (Hartree) NormRD= 0.0000036274735 SCF= 21 Eeigen=-3751.9046969304154 (Hartree) NormRD= 0.0000013363627 SCF= 22 Eeigen=-3751.8492089444726 (Hartree) NormRD= 0.0000004923573 SCF= 23 Eeigen=-3751.8828865164733 (Hartree) NormRD= 0.0000001813913 SCF= 24 Eeigen=-3751.8624441674360 (Hartree) NormRD= 0.0000000668289 SCF= 25 Eeigen=-3751.8748518195275 (Hartree) NormRD= 0.0000000246209 SCF= 26 Eeigen=-3751.8673205140353 (Hartree) NormRD= 0.0000000090712 SCF= 27 Eeigen=-3751.8718918882028 (Hartree) NormRD= 0.0000000033421 SCF= 28 Eeigen=-3751.8691171470773 (Hartree) NormRD= 0.0000000012312 SCF= 29 Eeigen=-3751.8708013153414 (Hartree) NormRD= 0.0000000004537 SCF= 30 Eeigen=-3751.8697790106999 (Hartree) NormRD= 0.0000000001672 SCF= 31 Eeigen=-3751.8700605625586 (Hartree) NormRD= 0.0000000000123 SCF= 32 Eeigen=-3751.8700733157884 (Hartree) NormRD= 0.0000000000095 SCF= 33 Eeigen=-3751.8700735268080 (Hartree) NormRD= 0.0000000000094 SCF= 34 Eeigen=-3751.8700737372637 (Hartree) NormRD= 0.0000000000094 SCF= 35 Eeigen=-3751.8700739472406 (Hartree) NormRD= 0.0000000000093 SCF= 36 Eeigen=-3751.8700741567359 (Hartree) NormRD= 0.0000000000093 SCF= 37 Eeigen=-3751.8700743657487 (Hartree) NormRD= 0.0000000000093 SCF= 38 Eeigen=-3751.8700745742867 (Hartree) NormRD= 0.0000000000092 SCF= 39 Eeigen=-3751.8700747823341 (Hartree) NormRD= 0.0000000000092 SCF= 40 Eeigen=-3751.8700749899194 (Hartree) NormRD= 0.0000000000091 SCF= 41 Eeigen=-3751.8700751970205 (Hartree) NormRD= 0.0000000000091 SCF= 42 Eeigen=-3751.8700754036449 (Hartree) NormRD= 0.0000000000090 SCF= 43 Eeigen=-3751.8700756098037 (Hartree) NormRD= 0.0000000000090 SCF= 44 Eeigen=-3751.8700758154878 (Hartree) NormRD= 0.0000000000090 SCF= 45 Eeigen=-3751.8700760206893 (Hartree) NormRD= 0.0000000000089 SCF= 46 Eeigen=-3751.8700762254239 (Hartree) NormRD= 0.0000000000089 SCF= 47 Eeigen=-3751.8700764296873 (Hartree) NormRD= 0.0000000000088 SCF= 48 Eeigen=-3751.8700766334900 (Hartree) NormRD= 0.0000000000088 SCF= 49 Eeigen=-3751.8700768368180 (Hartree) NormRD= 0.0000000000088 SCF= 50 Eeigen=-3751.8700770396781 (Hartree) NormRD= 0.0000000000087 SCF= 51 Eeigen=-3751.8700772420798 (Hartree) NormRD= 0.0000000000087 SCF= 52 Eeigen=-3751.8700774440049 (Hartree) NormRD= 0.0000000000086 SCF= 53 Eeigen=-3751.8700776454712 (Hartree) NormRD= 0.0000000000086 SCF= 54 Eeigen=-3751.8700778464818 (Hartree) NormRD= 0.0000000000086 SCF= 55 Eeigen=-3751.8700780470253 (Hartree) NormRD= 0.0000000000085 SCF= 56 Eeigen=-3751.8700782471042 (Hartree) NormRD= 0.0000000000085 SCF= 57 Eeigen=-3751.8700784467283 (Hartree) NormRD= 0.0000000000084 SCF= 58 Eeigen=-3751.8700786459040 (Hartree) NormRD= 0.0000000000084 SCF= 59 Eeigen=-3751.8700788446063 (Hartree) NormRD= 0.0000000000084 SCF= 60 Eeigen=-3751.8700790428652 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1063.2260518735957 -1063.2260518735957 n= 2 l= 0 -160.3821015984933 -160.3821015984933 n= 2 l= 1 -141.4108500663189 -149.8550455628364 n= 3 l= 0 -30.9099453720083 -30.9099453720083 n= 3 l= 1 -25.0947556572332 -26.6355920219406 n= 3 l= 2 -17.1977986383441 -17.5156883308719 n= 4 l= 0 -4.8900745707449 -4.8900745707449 n= 4 l= 1 -3.1875526885388 -3.4677280928920 n= 4 l= 2 -0.9263313253734 -0.9645874217200 n= 5 l= 0 -0.3945846086489 -0.3945846086489 n= 5 l= 1 -0.1355023313626 -0.1524598136945 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3751.8700790428652 Ekin = 6529.4415378929125 EHart = 2483.9397567478809 Exc = -160.2742779785183 Eec = -15036.6342759412873 Etot = Ekin + EHart + Exc + Eec Etot = -6183.5272592790125 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3.8713212220 3.8713212220 L=0, dif of log deris for semi local = 1165.6329732624 1165.6329732624 L=1, dif of log deris for all electrons = 115.6434278542 0.1771557278 L=1, dif of log deris for semi local = 3.6328828431 3.7720810794 L=2, dif of log deris for all electrons = 0.6886305091 0.8532402651 L=2, dif of log deris for semi local = 49.3883148469 105.4244682068 L=3, dif of log deris for all electrons = 29.3399759538 298.8056699425 L=3, dif of log deris for semi local = 59.1437925835 411.8957044571 *********************************************************** ** Core electron densities for PCC ** ***********************************************************