***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # Fe_opt.dat, Fe6.0opt1.pao # # # Febcc_opt.dat, a part of Fe6.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe6.0p System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 26 max.occupied.N 4 total.electron 26.0 valence.electron 14.0 # # 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 7 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smalleset_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc off # 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 0.25 # default=1.0 pcc.ratio.origin 3.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 65.000 # 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=-755.5408020573044 (Hartree) NormRD= 4.9062147354028 SCF= 2 Eeigen=-755.6995294839211 (Hartree) NormRD= 5.1781461382375 SCF= 3 Eeigen=-755.6857603906105 (Hartree) NormRD= 5.1717939419140 SCF= 4 Eeigen=-747.7374951734247 (Hartree) NormRD= 1.8164817749887 SCF= 5 Eeigen=-748.4052798405887 (Hartree) NormRD= 0.6437222774175 SCF= 6 Eeigen=-747.5419265475141 (Hartree) NormRD= 0.2269146927878 SCF= 7 Eeigen=-747.4654552940502 (Hartree) NormRD= 0.0802628809485 SCF= 8 Eeigen=-747.2895909151182 (Hartree) NormRD= 0.0283325187015 SCF= 9 Eeigen=-747.2374782532933 (Hartree) NormRD= 0.0100224515061 SCF= 10 Eeigen=-747.1929869833800 (Hartree) NormRD= 0.0035443259730 SCF= 11 Eeigen=-747.1737437611733 (Hartree) NormRD= 0.0012551820537 SCF= 12 Eeigen=-747.1612333031759 (Hartree) NormRD= 0.0004446963171 SCF= 13 Eeigen=-747.1549673210742 (Hartree) NormRD= 0.0001577154932 SCF= 14 Eeigen=-747.1512836135629 (Hartree) NormRD= 0.0000559712016 SCF= 15 Eeigen=-747.1493300033862 (Hartree) NormRD= 0.0000198800632 SCF= 16 Eeigen=-747.1482267448688 (Hartree) NormRD= 0.0000070657253 SCF= 17 Eeigen=-747.1476291465939 (Hartree) NormRD= 0.0000025130257 SCF= 18 Eeigen=-747.1472975968459 (Hartree) NormRD= 0.0000008943308 SCF= 19 Eeigen=-747.1471169229169 (Hartree) NormRD= 0.0000003184590 SCF= 20 Eeigen=-747.1470176785600 (Hartree) NormRD= 0.0000001134586 SCF= 21 Eeigen=-747.1469636657735 (Hartree) NormRD= 0.0000000404425 SCF= 22 Eeigen=-747.1469342479260 (Hartree) NormRD= 0.0000000144223 SCF= 23 Eeigen=-747.1469183363054 (Hartree) NormRD= 0.0000000051454 SCF= 24 Eeigen=-747.1469097613988 (Hartree) NormRD= 0.0000000018364 SCF= 25 Eeigen=-747.1469051766393 (Hartree) NormRD= 0.0000000006557 SCF= 26 Eeigen=-747.1469027447680 (Hartree) NormRD= 0.0000000002342 SCF= 27 Eeigen=-747.1469019088827 (Hartree) NormRD= 0.0000000001269 SCF= 28 Eeigen=-747.1469017751765 (Hartree) NormRD= 0.0000000001117 SCF= 29 Eeigen=-747.1469017594790 (Hartree) NormRD= 0.0000000001100 SCF= 30 Eeigen=-747.1469017574847 (Hartree) NormRD= 0.0000000001098 SCF= 31 Eeigen=-747.1469017554972 (Hartree) NormRD= 0.0000000001096 SCF= 32 Eeigen=-747.1469017535097 (Hartree) NormRD= 0.0000000001093 SCF= 33 Eeigen=-747.1469017515234 (Hartree) NormRD= 0.0000000001091 SCF= 34 Eeigen=-747.1469017495440 (Hartree) NormRD= 0.0000000001089 SCF= 35 Eeigen=-747.1469017475620 (Hartree) NormRD= 0.0000000001087 SCF= 36 Eeigen=-747.1469017455859 (Hartree) NormRD= 0.0000000001085 SCF= 37 Eeigen=-747.1469017436034 (Hartree) NormRD= 0.0000000001082 SCF= 38 Eeigen=-747.1469017416259 (Hartree) NormRD= 0.0000000001080 SCF= 39 Eeigen=-747.1469017396550 (Hartree) NormRD= 0.0000000001078 SCF= 40 Eeigen=-747.1469017376833 (Hartree) NormRD= 0.0000000001076 SCF= 41 Eeigen=-747.1469017357124 (Hartree) NormRD= 0.0000000001074 SCF= 42 Eeigen=-747.1469017337477 (Hartree) NormRD= 0.0000000001072 SCF= 43 Eeigen=-747.1469017317856 (Hartree) NormRD= 0.0000000001069 SCF= 44 Eeigen=-747.1469017298220 (Hartree) NormRD= 0.0000000001067 SCF= 45 Eeigen=-747.1469017278633 (Hartree) NormRD= 0.0000000001065 SCF= 46 Eeigen=-747.1469017259097 (Hartree) NormRD= 0.0000000001063 SCF= 47 Eeigen=-747.1469017239580 (Hartree) NormRD= 0.0000000001061 SCF= 48 Eeigen=-747.1469017220071 (Hartree) NormRD= 0.0000000001059 SCF= 49 Eeigen=-747.1469017200568 (Hartree) NormRD= 0.0000000001057 SCF= 50 Eeigen=-747.1469017181129 (Hartree) NormRD= 0.0000000001054 SCF= 51 Eeigen=-747.1469017161638 (Hartree) NormRD= 0.0000000001052 SCF= 52 Eeigen=-747.1469017142233 (Hartree) NormRD= 0.0000000001050 SCF= 53 Eeigen=-747.1469017122821 (Hartree) NormRD= 0.0000000001048 SCF= 54 Eeigen=-747.1469017103440 (Hartree) NormRD= 0.0000000001046 SCF= 55 Eeigen=-747.1469017084055 (Hartree) NormRD= 0.0000000001044 SCF= 56 Eeigen=-747.1469017064712 (Hartree) NormRD= 0.0000000001042 SCF= 57 Eeigen=-747.1469017045409 (Hartree) NormRD= 0.0000000001040 SCF= 58 Eeigen=-747.1469017026136 (Hartree) NormRD= 0.0000000001038 SCF= 59 Eeigen=-747.1469017006881 (Hartree) NormRD= 0.0000000001036 SCF= 60 Eeigen=-747.1469016987612 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -256.9032618838907 n= 2 l= 0 -29.9617897077651 n= 2 l= 1 -25.5162202407605 n= 3 l= 0 -3.3187359669232 n= 3 l= 1 -2.0747879625278 n= 3 l= 2 -0.1600597238658 n= 4 l= 0 -0.1285927711638 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -747.1469016987612 Ekin = 1288.4891760722885 EHart = 541.5358909822050 Exc = -55.7264488412739 Eec = -3046.5769784194044 Etot = Ekin + EHart + Exc + Eec Etot = -1272.2783602061847 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.12860204272854 l mu 0 1 0.45665239795929 l mu 0 2 1.35882172358930 l mu 0 3 2.49868207842603 l mu 0 4 3.79614058246503 l mu 0 5 5.35609909680246 l mu 0 6 7.23054566657333 l mu 0 7 9.39744135921986 l mu 0 8 11.85709965986431 l mu 0 9 14.60809112277230 l mu 0 10 17.64813469556715 l mu 0 11 20.97905893400110 l mu 0 12 24.59993898603923 l mu 0 13 28.51041790934572 l mu 0 14 32.71106954546480 l mu 1 0 -2.07478828371647 l mu 1 1 0.05226574767454 l mu 1 2 0.64794689111025 l mu 1 3 1.62215353010144 l mu 1 4 2.94833809050948 l mu 1 5 4.59822637588357 l mu 1 6 6.55615438188648 l mu 1 7 8.81401466240836 l mu 1 8 11.37127277109413 l mu 1 9 14.22993663753604 l mu 1 10 17.38929463374262 l mu 1 11 20.84525082061952 l mu 1 12 24.59378637305964 l mu 1 13 28.63377501419840 l mu 1 14 32.96606667428703 l mu 2 0 -0.16006079391305 l mu 2 1 0.33726319959609 l mu 2 2 1.05685274277536 l mu 2 3 2.15296932594504 l mu 2 4 3.61064140306673 l mu 2 5 5.39868462734137 l mu 2 6 7.47809537989563 l mu 2 7 9.83298963812940 l mu 2 8 12.48579700624618 l mu 2 9 15.45760614487797 l mu 2 10 18.73975846212611 l mu 2 11 22.31659317748228 l mu 2 12 26.18717399431899 l mu 2 13 30.35598606459372 l mu 2 14 34.82036560296277 l mu 3 0 0.53902885540736 l mu 3 1 1.27031751923385 l mu 3 2 2.26114477783104 l mu 3 3 3.52133700527782 l mu 3 4 5.08430264647836 l mu 3 5 6.97279607708262 l mu 3 6 9.19091471414683 l mu 3 7 11.72929335645517 l mu 3 8 14.57412094553436 l mu 3 9 17.71650095612373 l mu 3 10 21.15512916340632 l mu 3 11 24.89117683580134 l mu 3 12 28.92335924928353 l mu 3 13 33.24900384163500 l mu 3 14 37.86703994703971 l mu 4 0 0.83588138543760 l mu 4 1 1.78549113411587 l mu 4 2 3.06661245316304 l mu 4 3 4.65285756637686 l mu 4 4 6.48886791721306 l mu 4 5 8.57304906673387 l mu 4 6 10.94014285464829 l mu 4 7 13.59205202911805 l mu 4 8 16.54736355691173 l mu 4 9 19.81696974465903 l mu 4 10 23.38696939140576 l mu 4 11 27.25575525217363 l mu 4 12 31.42272990340631 l mu 4 13 35.88447242831577 l mu 4 14 40.64090763534745 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15