***************************************************** ***************************************************** 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, Fe8.0opt1.pao # # # Febcc_opt.dat, a part of Fe8.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe8.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe8.0Hp # 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 16.0 # # 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 1.30 # default=smalleset_cutoff_vps local.origin.ratio 2.20 # 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 0.05 # 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 8.0 # 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 -4.000 # 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=-755.5221319425713 (Hartree) NormRD= 4.8862719126310 SCF= 2 Eeigen=-755.6810658948859 (Hartree) NormRD= 5.1589697503808 SCF= 3 Eeigen=-755.6670429592275 (Hartree) NormRD= 5.1532598764666 SCF= 4 Eeigen=-748.0767459290302 (Hartree) NormRD= 1.8098023094858 SCF= 5 Eeigen=-749.1474036008276 (Hartree) NormRD= 0.6416932410219 SCF= 6 Eeigen=-748.2320269660886 (Hartree) NormRD= 0.2257113608428 SCF= 7 Eeigen=-748.3001595739369 (Hartree) NormRD= 0.0798905308500 SCF= 8 Eeigen=-748.1266116062355 (Hartree) NormRD= 0.0281734507270 SCF= 9 Eeigen=-748.1152162718471 (Hartree) NormRD= 0.0099738559236 SCF= 10 Eeigen=-748.0775694380842 (Hartree) NormRD= 0.0035261777417 SCF= 11 Eeigen=-748.0698867251932 (Hartree) NormRD= 0.0012496431710 SCF= 12 Eeigen=-748.0609949421380 (Hartree) NormRD= 0.0004427926300 SCF= 13 Eeigen=-748.0581815584893 (Hartree) NormRD= 0.0001571397825 SCF= 14 Eeigen=-748.0559626630493 (Hartree) NormRD= 0.0000557853577 SCF= 15 Eeigen=-748.0550880472576 (Hartree) NormRD= 0.0000198251908 SCF= 16 Eeigen=-748.0545192153691 (Hartree) NormRD= 0.0000070490675 SCF= 17 Eeigen=-748.0542686858460 (Hartree) NormRD= 0.0000025083461 SCF= 18 Eeigen=-748.0541228349171 (Hartree) NormRD= 0.0000008930300 SCF= 19 Eeigen=-748.0540554680333 (Hartree) NormRD= 0.0000003181342 SCF= 20 Eeigen=-748.0540191498087 (Hartree) NormRD= 0.0000001133861 SCF= 21 Eeigen=-748.0540023526423 (Hartree) NormRD= 0.0000000404319 SCF= 22 Eeigen=-748.0539939626282 (Hartree) NormRD= 0.0000000144235 SCF= 23 Eeigen=-748.0539902900922 (Hartree) NormRD= 0.0000000051475 SCF= 24 Eeigen=-748.0539886812664 (Hartree) NormRD= 0.0000000018377 SCF= 25 Eeigen=-748.0539881157829 (Hartree) NormRD= 0.0000000006563 SCF= 26 Eeigen=-748.0539879769003 (Hartree) NormRD= 0.0000000002345 SCF= 27 Eeigen=-748.0539880037734 (Hartree) NormRD= 0.0000000001270 SCF= 28 Eeigen=-748.0539880152120 (Hartree) NormRD= 0.0000000001118 SCF= 29 Eeigen=-748.0539880167219 (Hartree) NormRD= 0.0000000001100 SCF= 30 Eeigen=-748.0539880169188 (Hartree) NormRD= 0.0000000001098 SCF= 31 Eeigen=-748.0539880171134 (Hartree) NormRD= 0.0000000001096 SCF= 32 Eeigen=-748.0539880173052 (Hartree) NormRD= 0.0000000001094 SCF= 33 Eeigen=-748.0539880175016 (Hartree) NormRD= 0.0000000001092 SCF= 34 Eeigen=-748.0539880176967 (Hartree) NormRD= 0.0000000001089 SCF= 35 Eeigen=-748.0539880178901 (Hartree) NormRD= 0.0000000001087 SCF= 36 Eeigen=-748.0539880180864 (Hartree) NormRD= 0.0000000001085 SCF= 37 Eeigen=-748.0539880182803 (Hartree) NormRD= 0.0000000001083 SCF= 38 Eeigen=-748.0539880184782 (Hartree) NormRD= 0.0000000001081 SCF= 39 Eeigen=-748.0539880186752 (Hartree) NormRD= 0.0000000001078 SCF= 40 Eeigen=-748.0539880188700 (Hartree) NormRD= 0.0000000001076 SCF= 41 Eeigen=-748.0539880190682 (Hartree) NormRD= 0.0000000001074 SCF= 42 Eeigen=-748.0539880192650 (Hartree) NormRD= 0.0000000001072 SCF= 43 Eeigen=-748.0539880194603 (Hartree) NormRD= 0.0000000001070 SCF= 44 Eeigen=-748.0539880196599 (Hartree) NormRD= 0.0000000001068 SCF= 45 Eeigen=-748.0539880198538 (Hartree) NormRD= 0.0000000001066 SCF= 46 Eeigen=-748.0539880200495 (Hartree) NormRD= 0.0000000001063 SCF= 47 Eeigen=-748.0539880202488 (Hartree) NormRD= 0.0000000001061 SCF= 48 Eeigen=-748.0539880204475 (Hartree) NormRD= 0.0000000001059 SCF= 49 Eeigen=-748.0539880206388 (Hartree) NormRD= 0.0000000001057 SCF= 50 Eeigen=-748.0539880208320 (Hartree) NormRD= 0.0000000001055 SCF= 51 Eeigen=-748.0539880210328 (Hartree) NormRD= 0.0000000001053 SCF= 52 Eeigen=-748.0539880212285 (Hartree) NormRD= 0.0000000001051 SCF= 53 Eeigen=-748.0539880214187 (Hartree) NormRD= 0.0000000001048 SCF= 54 Eeigen=-748.0539880216159 (Hartree) NormRD= 0.0000000001046 SCF= 55 Eeigen=-748.0539880218140 (Hartree) NormRD= 0.0000000001044 SCF= 56 Eeigen=-748.0539880220060 (Hartree) NormRD= 0.0000000001042 SCF= 57 Eeigen=-748.0539880222010 (Hartree) NormRD= 0.0000000001040 SCF= 58 Eeigen=-748.0539880223945 (Hartree) NormRD= 0.0000000001038 SCF= 59 Eeigen=-748.0539880225974 (Hartree) NormRD= 0.0000000001036 SCF= 60 Eeigen=-748.0539880227959 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -256.9382443990717 n= 2 l= 0 -29.9967874861012 n= 2 l= 1 -25.5514935489407 n= 3 l= 0 -3.3539404040698 n= 3 l= 1 -2.1099103015928 n= 3 l= 2 -0.1935367205583 n= 4 l= 0 -0.1664211049873 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -748.0539880227959 Ekin = 1288.3106502585622 EHart = 540.6452872483690 Exc = -55.6881130546973 Eec = -3045.5747560723553 Etot = Ekin + EHart + Exc + Eec Etot = -1272.3069316201213 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.35404366773183 l mu 0 1 -0.16797898765894 l mu 0 2 0.16434964259505 l mu 0 3 0.64210666673870 l mu 0 4 1.32388920683384 l mu 0 5 2.19743950591207 l mu 0 6 3.25478609140504 l mu 0 7 4.48984070987312 l mu 0 8 5.89732949699907 l mu 0 9 7.47238258566915 l mu 0 10 9.21011883553908 l mu 0 11 11.10551434476890 l mu 0 12 13.15365479911184 l mu 0 13 15.35039821994171 l mu 0 14 17.69335288541210 l mu 1 0 -2.10997585579014 l mu 1 1 -0.01652000507974 l mu 1 2 0.28175360671124 l mu 1 3 0.78505878253368 l mu 1 4 1.48281851564324 l mu 1 5 2.36771905557546 l mu 1 6 3.43317134650541 l mu 1 7 4.67453055072390 l mu 1 8 6.08814904111898 l mu 1 9 7.67114485772543 l mu 1 10 9.42113804328857 l mu 1 11 11.33609517657109 l mu 1 12 13.41432827731938 l mu 1 13 15.65456160331310 l mu 1 14 18.05597545170912 l mu 2 0 -0.19351139472003 l mu 2 1 0.16222150095143 l mu 2 2 0.52175485111631 l mu 2 3 1.06762728908174 l mu 2 4 1.78621273618375 l mu 2 5 2.67700973722856 l mu 2 6 3.73984255336246 l mu 2 7 4.97466471585197 l mu 2 8 6.38134566299878 l mu 2 9 7.95982643145526 l mu 2 10 9.71005945745432 l mu 2 11 11.63179322020166 l mu 2 12 13.72446863485066 l mu 2 13 15.98722713890432 l mu 2 14 18.41895505511490 l mu 3 0 0.29655880461058 l mu 3 1 0.70709992298620 l mu 3 2 1.27087527741738 l mu 3 3 1.98097877035351 l mu 3 4 2.84129214167409 l mu 3 5 3.86169911108097 l mu 3 6 5.05175411245800 l mu 3 7 6.41739773494864 l mu 3 8 7.96043488156996 l mu 3 9 9.67921942780462 l mu 3 10 11.56995456967805 l mu 3 11 13.62840696331741 l mu 3 12 15.85146332554201 l mu 3 13 18.23786479677691 l mu 3 14 20.78777379296705 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15