*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zn_CA11H Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zn_CA11H # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 30 max.occupied.N 4 total.electron 30.0 valence.electron 20.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 8 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.40 # 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 10.0 # 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 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=-1051.8555394241650 (Hartree) NormRD= 12.1632214740547 SCF= 2 Eeigen=-1045.5942247383014 (Hartree) NormRD= 14.1426660451857 SCF= 3 Eeigen=-1045.5713576572598 (Hartree) NormRD= 14.1143746530508 SCF= 4 Eeigen=-1036.1149851211317 (Hartree) NormRD= 3.2929379547809 SCF= 5 Eeigen=-1041.3001243618382 (Hartree) NormRD= 0.4812261683692 SCF= 6 Eeigen=-1031.7930974702001 (Hartree) NormRD= 0.2770216689694 SCF= 7 Eeigen=-1046.2170515135037 (Hartree) NormRD= 0.5541816294643 SCF= 8 Eeigen=-1039.2915702363466 (Hartree) NormRD= 0.0336480668387 SCF= 9 Eeigen=-1037.3595832851818 (Hartree) NormRD= 0.0011760602919 SCF= 10 Eeigen=-1037.0592608911984 (Hartree) NormRD= 0.0004651331929 SCF= 11 Eeigen=-1036.9989329741009 (Hartree) NormRD= 0.0001534469438 SCF= 12 Eeigen=-1037.0199046461291 (Hartree) NormRD= 0.0000190486744 SCF= 13 Eeigen=-1036.9759594194661 (Hartree) NormRD= 0.0000069371770 SCF= 14 Eeigen=-1037.0423234082675 (Hartree) NormRD= 0.0000125288824 SCF= 15 Eeigen=-1037.0071845184846 (Hartree) NormRD= 0.0000002184740 SCF= 16 Eeigen=-1037.0032957340156 (Hartree) NormRD= 0.0000000386726 SCF= 17 Eeigen=-1037.0028866472194 (Hartree) NormRD= 0.0000000175881 SCF= 18 Eeigen=-1037.0030171027049 (Hartree) NormRD= 0.0000000032192 SCF= 19 Eeigen=-1037.0029383840397 (Hartree) NormRD= 0.0000000003130 SCF= 20 Eeigen=-1037.0031007574880 (Hartree) NormRD= 0.0000000000939 SCF= 21 Eeigen=-1037.0030289254041 (Hartree) NormRD= 0.0000000000182 SCF= 22 Eeigen=-1037.0030274975115 (Hartree) NormRD= 0.0000000000171 SCF= 23 Eeigen=-1037.0030274333756 (Hartree) NormRD= 0.0000000000171 SCF= 24 Eeigen=-1037.0030273694624 (Hartree) NormRD= 0.0000000000170 SCF= 25 Eeigen=-1037.0030273057869 (Hartree) NormRD= 0.0000000000170 SCF= 26 Eeigen=-1037.0030272423435 (Hartree) NormRD= 0.0000000000169 SCF= 27 Eeigen=-1037.0030271791338 (Hartree) NormRD= 0.0000000000169 SCF= 28 Eeigen=-1037.0030271161545 (Hartree) NormRD= 0.0000000000168 SCF= 29 Eeigen=-1037.0030270534096 (Hartree) NormRD= 0.0000000000168 SCF= 30 Eeigen=-1037.0030269908937 (Hartree) NormRD= 0.0000000000167 SCF= 31 Eeigen=-1037.0030269286065 (Hartree) NormRD= 0.0000000000167 SCF= 32 Eeigen=-1037.0030268665487 (Hartree) NormRD= 0.0000000000166 SCF= 33 Eeigen=-1037.0030268047178 (Hartree) NormRD= 0.0000000000166 SCF= 34 Eeigen=-1037.0030267431202 (Hartree) NormRD= 0.0000000000166 SCF= 35 Eeigen=-1037.0030266817434 (Hartree) NormRD= 0.0000000000165 SCF= 36 Eeigen=-1037.0030266205929 (Hartree) NormRD= 0.0000000000165 SCF= 37 Eeigen=-1037.0030265596686 (Hartree) NormRD= 0.0000000000164 SCF= 38 Eeigen=-1037.0030264989671 (Hartree) NormRD= 0.0000000000164 SCF= 39 Eeigen=-1037.0030264384907 (Hartree) NormRD= 0.0000000000163 SCF= 40 Eeigen=-1037.0030263782326 (Hartree) NormRD= 0.0000000000163 SCF= 41 Eeigen=-1037.0030263182011 (Hartree) NormRD= 0.0000000000162 SCF= 42 Eeigen=-1037.0030262583866 (Hartree) NormRD= 0.0000000000162 SCF= 43 Eeigen=-1037.0030261987933 (Hartree) NormRD= 0.0000000000161 SCF= 44 Eeigen=-1037.0030261394206 (Hartree) NormRD= 0.0000000000161 SCF= 45 Eeigen=-1037.0030260802646 (Hartree) NormRD= 0.0000000000160 SCF= 46 Eeigen=-1037.0030260213268 (Hartree) NormRD= 0.0000000000160 SCF= 47 Eeigen=-1037.0030259626069 (Hartree) NormRD= 0.0000000000160 SCF= 48 Eeigen=-1037.0030259041014 (Hartree) NormRD= 0.0000000000159 SCF= 49 Eeigen=-1037.0030258458105 (Hartree) NormRD= 0.0000000000159 SCF= 50 Eeigen=-1037.0030257877372 (Hartree) NormRD= 0.0000000000158 SCF= 51 Eeigen=-1037.0030257298752 (Hartree) NormRD= 0.0000000000158 SCF= 52 Eeigen=-1037.0030256722246 (Hartree) NormRD= 0.0000000000157 SCF= 53 Eeigen=-1037.0030256147918 (Hartree) NormRD= 0.0000000000157 SCF= 54 Eeigen=-1037.0030255575657 (Hartree) NormRD= 0.0000000000156 SCF= 55 Eeigen=-1037.0030255005540 (Hartree) NormRD= 0.0000000000156 SCF= 56 Eeigen=-1037.0030254437484 (Hartree) NormRD= 0.0000000000156 SCF= 57 Eeigen=-1037.0030253871507 (Hartree) NormRD= 0.0000000000155 SCF= 58 Eeigen=-1037.0030253307673 (Hartree) NormRD= 0.0000000000155 SCF= 59 Eeigen=-1037.0030252745867 (Hartree) NormRD= 0.0000000000154 SCF= 60 Eeigen=-1037.0030252186152 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -349.0651955018158 -349.0651955018158 n= 2 l= 0 -42.4321581296451 -42.4321581296451 n= 2 l= 1 -36.5370656746290 -37.4113098648239 n= 3 l= 0 -4.7195003902732 -4.7195003902732 n= 3 l= 1 -3.0174944812987 -3.1304383356191 n= 3 l= 2 -0.3757346734469 -0.3888403207145 n= 4 l= 0 -0.2287585676141 -0.2287585676141 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1037.0030252186152 Ekin = 1828.1056981225452 EHart = 779.4746756021913 Exc = -68.8896916575773 Eec = -4332.8258660594001 Etot = Ekin + EHart + Exc + Eec Etot = -1794.1351839922411 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 501.9229676387 501.9229676387 L=0, dif of log deris for semi local = 235.5445354492 235.5445354492 L=1, dif of log deris for all electrons = 0.3543404293 26.2105147246 L=1, dif of log deris for semi local = 1874.9753850133 1035.1633702303 L=2, dif of log deris for all electrons = 11.1448619973 3.1395862093 L=2, dif of log deris for semi local = 4674.4789373917 1950.8512389087 L=3, dif of log deris for all electrons = 0.0010475931 0.0012149732 L=3, dif of log deris for semi local = 0.0002722959 0.0002691549 *********************************************************** ** Core electron densities for PCC ** ***********************************************************