*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe_PBE19_2p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe_PBE19_2p # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 26 max.occupied.N 4 total.electron 26.0 valence.electron 22.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.400 # 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 0.70 # default=smalleset_cutoff_vps local.origin.ratio 4.70 # 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 90 # 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 0.10 # default=1.0 pcc.ratio.origin 8.00 # 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 55.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.66 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-889.5339013170343 (Hartree) NormRD=1867.1717775441011 SCF= 2 Eeigen=-889.7597463436641 (Hartree) NormRD=1861.0266334055275 SCF= 3 Eeigen=-871.6525632502520 (Hartree) NormRD=891.7761681206973 SCF= 4 Eeigen=-809.1537504794546 (Hartree) NormRD=281.8526535305666 SCF= 5 Eeigen=-762.1484857155818 (Hartree) NormRD= 95.8087427204898 SCF= 6 Eeigen=-744.5512103664139 (Hartree) NormRD= 32.6508588809614 SCF= 7 Eeigen=-739.0596354253493 (Hartree) NormRD= 11.1412682470013 SCF= 8 Eeigen=-736.9116165013650 (Hartree) NormRD= 3.8262731425540 SCF= 9 Eeigen=-735.7935140813563 (Hartree) NormRD= 1.3244184246095 SCF= 10 Eeigen=-735.2055748178069 (Hartree) NormRD= 0.4611947353047 SCF= 11 Eeigen=-734.8867884599091 (Hartree) NormRD= 0.1612856014691 SCF= 12 Eeigen=-734.7109984394838 (Hartree) NormRD= 0.0565653312594 SCF= 13 Eeigen=-734.6122906563646 (Hartree) NormRD= 0.0198752361833 SCF= 14 Eeigen=-734.5560802470857 (Hartree) NormRD= 0.0069917825914 SCF= 15 Eeigen=-734.5236905051830 (Hartree) NormRD= 0.0024614069969 SCF= 16 Eeigen=-734.5048625773900 (Hartree) NormRD= 0.0008669082208 SCF= 17 Eeigen=-734.4938485686461 (Hartree) NormRD= 0.0003054046208 SCF= 18 Eeigen=-734.4873787253391 (Hartree) NormRD= 0.0001076065437 SCF= 19 Eeigen=-734.4835688670501 (Hartree) NormRD= 0.0000379165863 SCF= 20 Eeigen=-734.4813228957696 (Hartree) NormRD= 0.0000133606255 SCF= 21 Eeigen=-734.4799987235327 (Hartree) NormRD= 0.0000047078138 SCF= 22 Eeigen=-734.4792185942255 (Hartree) NormRD= 0.0000016588245 SCF= 23 Eeigen=-734.4787595783415 (Hartree) NormRD= 0.0000005844776 SCF= 24 Eeigen=-734.4784899831367 (Hartree) NormRD= 0.0000002059311 SCF= 25 Eeigen=-734.4783319845124 (Hartree) NormRD= 0.0000000725546 SCF= 26 Eeigen=-734.4782396177349 (Hartree) NormRD= 0.0000000255624 SCF= 27 Eeigen=-734.4781857721040 (Hartree) NormRD= 0.0000000090061 SCF= 28 Eeigen=-734.4781544790364 (Hartree) NormRD= 0.0000000031730 SCF= 29 Eeigen=-734.4781363425402 (Hartree) NormRD= 0.0000000011179 SCF= 30 Eeigen=-734.4781258964638 (Hartree) NormRD= 0.0000000003939 SCF= 31 Eeigen=-734.4781198874914 (Hartree) NormRD= 0.0000000001388 SCF= 32 Eeigen=-734.4781185341729 (Hartree) NormRD= 0.0000000000979 SCF= 33 Eeigen=-734.4781183782595 (Hartree) NormRD= 0.0000000000936 SCF= 34 Eeigen=-734.4781183633665 (Hartree) NormRD= 0.0000000000932 SCF= 35 Eeigen=-734.4781183564168 (Hartree) NormRD= 0.0000000000930 SCF= 36 Eeigen=-734.4781183494924 (Hartree) NormRD= 0.0000000000928 SCF= 37 Eeigen=-734.4781183425324 (Hartree) NormRD= 0.0000000000926 SCF= 38 Eeigen=-734.4781183356203 (Hartree) NormRD= 0.0000000000925 SCF= 39 Eeigen=-734.4781183286938 (Hartree) NormRD= 0.0000000000923 SCF= 40 Eeigen=-734.4781183217924 (Hartree) NormRD= 0.0000000000921 SCF= 41 Eeigen=-734.4781183149130 (Hartree) NormRD= 0.0000000000919 SCF= 42 Eeigen=-734.4781183080023 (Hartree) NormRD= 0.0000000000917 SCF= 43 Eeigen=-734.4781183011339 (Hartree) NormRD= 0.0000000000915 SCF= 44 Eeigen=-734.4781182942319 (Hartree) NormRD= 0.0000000000913 SCF= 45 Eeigen=-734.4781182873702 (Hartree) NormRD= 0.0000000000911 SCF= 46 Eeigen=-734.4781182805197 (Hartree) NormRD= 0.0000000000910 SCF= 47 Eeigen=-734.4781182736530 (Hartree) NormRD= 0.0000000000908 SCF= 48 Eeigen=-734.4781182667920 (Hartree) NormRD= 0.0000000000906 SCF= 49 Eeigen=-734.4781182599669 (Hartree) NormRD= 0.0000000000904 SCF= 50 Eeigen=-734.4781182531304 (Hartree) NormRD= 0.0000000000902 SCF= 51 Eeigen=-734.4781182463220 (Hartree) NormRD= 0.0000000000900 SCF= 52 Eeigen=-734.4781182394806 (Hartree) NormRD= 0.0000000000899 SCF= 53 Eeigen=-734.4781182326906 (Hartree) NormRD= 0.0000000000897 SCF= 54 Eeigen=-734.4781182258835 (Hartree) NormRD= 0.0000000000895 SCF= 55 Eeigen=-734.4781182190700 (Hartree) NormRD= 0.0000000000893 SCF= 56 Eeigen=-734.4781182122624 (Hartree) NormRD= 0.0000000000891 SCF= 57 Eeigen=-734.4781182055093 (Hartree) NormRD= 0.0000000000889 SCF= 58 Eeigen=-734.4781181987422 (Hartree) NormRD= 0.0000000000888 SCF= 59 Eeigen=-734.4781181919875 (Hartree) NormRD= 0.0000000000886 SCF= 60 Eeigen=-734.4781181852416 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -259.6131087789636 -259.6131087789636 n= 2 l= 0 -31.7287218758974 -31.7287218758974 n= 2 l= 1 -27.5420382061728 -28.0256573722790 n= 3 l= 0 -3.5869756308583 -3.5869756308583 n= 3 l= 1 -2.3384535231578 -2.4010232462262 n= 3 l= 2 -0.3547044186090 -0.3624443494510 n= 4 l= 0 -0.1909984996481 -0.1909984996481 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -734.4781181852416 Ekin = 1246.3559960391867 EHart = 514.1196064579294 Exc = -51.7050017389979 Eec = -2942.5920821901941 Etot = Ekin + EHart + Exc + Eec Etot = -1233.8214814320759 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.1252285023 0.1252285023 L=0, dif of log deris for semi local = 146.1612362065 146.1612362065 L=1, dif of log deris for all electrons = 4563.3876168877 208.7273836241 L=1, dif of log deris for semi local = 3811.7138389842 1999.7060425162 L=2, dif of log deris for all electrons = 0.4145889947 0.2334783298 L=2, dif of log deris for semi local = 211.3078479657 77.3548468537 L=3, dif of log deris for all electrons = 4.5342983896 4.8317514692 L=3, dif of log deris for semi local = 1.8619350012 1.9363364948 *********************************************************** ** Core electron densities for PCC ** ***********************************************************