*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name B_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile B_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 5 max.occupied.N 2 total.electron 5.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 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 5 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 70 # 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 0.15 # 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 6.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.75 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-13.8414127462899 (Hartree) NormRD= 0.0003033103946 SCF= 2 Eeigen=-13.9564258238729 (Hartree) NormRD= 0.0000335135150 SCF= 3 Eeigen=-13.9564174177627 (Hartree) NormRD= 0.0000334632830 SCF= 4 Eeigen=-13.9597752948383 (Hartree) NormRD= 0.0000018042843 SCF= 5 Eeigen=-13.9580944337333 (Hartree) NormRD= 0.0000000478072 SCF= 6 Eeigen=-13.9583936540161 (Hartree) NormRD= 0.0000000023628 SCF= 7 Eeigen=-13.9582760210620 (Hartree) NormRD= 0.0000000000872 SCF= 8 Eeigen=-13.9583061640847 (Hartree) NormRD= 0.0000000000056 SCF= 9 Eeigen=-13.9583053104803 (Hartree) NormRD= 0.0000000000047 SCF= 10 Eeigen=-13.9583052996163 (Hartree) NormRD= 0.0000000000047 SCF= 11 Eeigen=-13.9583052887698 (Hartree) NormRD= 0.0000000000047 SCF= 12 Eeigen=-13.9583052779407 (Hartree) NormRD= 0.0000000000046 SCF= 13 Eeigen=-13.9583052671289 (Hartree) NormRD= 0.0000000000046 SCF= 14 Eeigen=-13.9583052563342 (Hartree) NormRD= 0.0000000000046 SCF= 15 Eeigen=-13.9583052455570 (Hartree) NormRD= 0.0000000000046 SCF= 16 Eeigen=-13.9583052347969 (Hartree) NormRD= 0.0000000000046 SCF= 17 Eeigen=-13.9583052240541 (Hartree) NormRD= 0.0000000000046 SCF= 18 Eeigen=-13.9583052133285 (Hartree) NormRD= 0.0000000000046 SCF= 19 Eeigen=-13.9583052026200 (Hartree) NormRD= 0.0000000000046 SCF= 20 Eeigen=-13.9583051919286 (Hartree) NormRD= 0.0000000000046 SCF= 21 Eeigen=-13.9583051812543 (Hartree) NormRD= 0.0000000000045 SCF= 22 Eeigen=-13.9583051705970 (Hartree) NormRD= 0.0000000000045 SCF= 23 Eeigen=-13.9583051599569 (Hartree) NormRD= 0.0000000000045 SCF= 24 Eeigen=-13.9583051493337 (Hartree) NormRD= 0.0000000000045 SCF= 25 Eeigen=-13.9583051387275 (Hartree) NormRD= 0.0000000000045 SCF= 26 Eeigen=-13.9583051281383 (Hartree) NormRD= 0.0000000000045 SCF= 27 Eeigen=-13.9583051175660 (Hartree) NormRD= 0.0000000000045 SCF= 28 Eeigen=-13.9583051070106 (Hartree) NormRD= 0.0000000000045 SCF= 29 Eeigen=-13.9583050964721 (Hartree) NormRD= 0.0000000000045 SCF= 30 Eeigen=-13.9583050859504 (Hartree) NormRD= 0.0000000000044 SCF= 31 Eeigen=-13.9583050754456 (Hartree) NormRD= 0.0000000000044 SCF= 32 Eeigen=-13.9583050649575 (Hartree) NormRD= 0.0000000000044 SCF= 33 Eeigen=-13.9583050544862 (Hartree) NormRD= 0.0000000000044 SCF= 34 Eeigen=-13.9583050440317 (Hartree) NormRD= 0.0000000000044 SCF= 35 Eeigen=-13.9583050335939 (Hartree) NormRD= 0.0000000000044 SCF= 36 Eeigen=-13.9583050231728 (Hartree) NormRD= 0.0000000000044 SCF= 37 Eeigen=-13.9583050127683 (Hartree) NormRD= 0.0000000000044 SCF= 38 Eeigen=-13.9583050023804 (Hartree) NormRD= 0.0000000000044 SCF= 39 Eeigen=-13.9583049920092 (Hartree) NormRD= 0.0000000000043 SCF= 40 Eeigen=-13.9583049816546 (Hartree) NormRD= 0.0000000000043 SCF= 41 Eeigen=-13.9583049713164 (Hartree) NormRD= 0.0000000000043 SCF= 42 Eeigen=-13.9583049609949 (Hartree) NormRD= 0.0000000000043 SCF= 43 Eeigen=-13.9583049506898 (Hartree) NormRD= 0.0000000000043 SCF= 44 Eeigen=-13.9583049404012 (Hartree) NormRD= 0.0000000000043 SCF= 45 Eeigen=-13.9583049301291 (Hartree) NormRD= 0.0000000000043 SCF= 46 Eeigen=-13.9583049198733 (Hartree) NormRD= 0.0000000000043 SCF= 47 Eeigen=-13.9583049096340 (Hartree) NormRD= 0.0000000000043 SCF= 48 Eeigen=-13.9583048994111 (Hartree) NormRD= 0.0000000000042 SCF= 49 Eeigen=-13.9583048892044 (Hartree) NormRD= 0.0000000000042 SCF= 50 Eeigen=-13.9583048790142 (Hartree) NormRD= 0.0000000000042 SCF= 51 Eeigen=-13.9583048688401 (Hartree) NormRD= 0.0000000000042 SCF= 52 Eeigen=-13.9583048586823 (Hartree) NormRD= 0.0000000000042 SCF= 53 Eeigen=-13.9583048485409 (Hartree) NormRD= 0.0000000000042 SCF= 54 Eeigen=-13.9583048384156 (Hartree) NormRD= 0.0000000000042 SCF= 55 Eeigen=-13.9583048283064 (Hartree) NormRD= 0.0000000000042 SCF= 56 Eeigen=-13.9583048182135 (Hartree) NormRD= 0.0000000000042 SCF= 57 Eeigen=-13.9583048081367 (Hartree) NormRD= 0.0000000000041 SCF= 58 Eeigen=-13.9583047980760 (Hartree) NormRD= 0.0000000000041 SCF= 59 Eeigen=-13.9583047880313 (Hartree) NormRD= 0.0000000000041 SCF= 60 Eeigen=-13.9583047780027 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -6.5657090042180 -6.5657090042180 n= 2 l= 0 -0.3450710093944 -0.3450710093944 n= 2 l= 1 -0.1366838251075 -0.1368056764483 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13.9583047780027 Ekin = 24.1817285937122 EHart = 11.5060769165432 Exc = -3.5241383205658 Eec = -56.5143581503715 Etot = Ekin + EHart + Exc + Eec Etot = -24.3506909606819 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 9.6237637397 9.6237637397 L=0, dif of log deris for semi local = 28.7561424280 28.7561424280 L=1, dif of log deris for all electrons = 0.0034685669 0.0046447256 L=1, dif of log deris for semi local = 0.0002719467 0.0002694296 L=2, dif of log deris for all electrons = 0.0000157531 0.0000203263 L=2, dif of log deris for semi local = 0.0000044751 0.0000045473 *********************************************************** ** Core electron densities for PCC ** ***********************************************************