***************************************************** ***************************************************** 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 3 # # Cr_opt.dat, Cr6a_1.pao # # # Crbcc_opt.dat, Cr6b_1.pao # # # Cr2_opt.dat, Cr6c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cr6.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cr6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 24 max.occupied.N 4 total.electron 24.0 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 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # 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 7 # default=6 scf.criterion 1.0e-14 # 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 1.40 # default=smallest_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 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 12.0 # 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=-624.9083704595603 (Hartree) NormRD= 2.6709183107062 SCF= 2 Eeigen=-625.2332477510284 (Hartree) NormRD= 2.9081159521765 SCF= 3 Eeigen=-625.2342630011429 (Hartree) NormRD= 2.9055472808738 SCF= 4 Eeigen=-622.5323148732216 (Hartree) NormRD= 0.1107873885903 SCF= 5 Eeigen=-623.3758240675251 (Hartree) NormRD= 0.0077994075394 SCF= 6 Eeigen=-622.0617815273754 (Hartree) NormRD= 0.0023721806744 SCF= 7 Eeigen=-623.4703161220108 (Hartree) NormRD= 0.0028811638462 SCF= 8 Eeigen=-622.7492027847711 (Hartree) NormRD= 0.0000217957745 SCF= 9 Eeigen=-622.7047589381106 (Hartree) NormRD= 0.0000040957894 SCF= 10 Eeigen=-622.7011515128776 (Hartree) NormRD= 0.0000011584931 SCF= 11 Eeigen=-622.7007878781180 (Hartree) NormRD= 0.0000001498500 SCF= 12 Eeigen=-622.7001010718444 (Hartree) NormRD= 0.0000000108079 SCF= 13 Eeigen=-622.7004546643071 (Hartree) NormRD= 0.0000000007343 SCF= 14 Eeigen=-622.7000308136254 (Hartree) NormRD= 0.0000000002548 SCF= 15 Eeigen=-622.7003754868208 (Hartree) NormRD= 0.0000000000759 SCF= 16 Eeigen=-622.7003277463634 (Hartree) NormRD= 0.0000000000292 SCF= 17 Eeigen=-622.7003255543356 (Hartree) NormRD= 0.0000000000275 SCF= 18 Eeigen=-622.7003253671288 (Hartree) NormRD= 0.0000000000274 SCF= 19 Eeigen=-622.7003251804148 (Hartree) NormRD= 0.0000000000273 SCF= 20 Eeigen=-622.7003249941905 (Hartree) NormRD= 0.0000000000271 SCF= 21 Eeigen=-622.7003248084675 (Hartree) NormRD= 0.0000000000270 SCF= 22 Eeigen=-622.7003246232343 (Hartree) NormRD= 0.0000000000269 SCF= 23 Eeigen=-622.7003244384840 (Hartree) NormRD= 0.0000000000267 SCF= 24 Eeigen=-622.7003242542194 (Hartree) NormRD= 0.0000000000266 SCF= 25 Eeigen=-622.7003240704523 (Hartree) NormRD= 0.0000000000265 SCF= 26 Eeigen=-622.7003238871677 (Hartree) NormRD= 0.0000000000263 SCF= 27 Eeigen=-622.7003237043643 (Hartree) NormRD= 0.0000000000262 SCF= 28 Eeigen=-622.7003235220494 (Hartree) NormRD= 0.0000000000261 SCF= 29 Eeigen=-622.7003233402079 (Hartree) NormRD= 0.0000000000260 SCF= 30 Eeigen=-622.7003231588441 (Hartree) NormRD= 0.0000000000258 SCF= 31 Eeigen=-622.7003229779635 (Hartree) NormRD= 0.0000000000257 SCF= 32 Eeigen=-622.7003227975533 (Hartree) NormRD= 0.0000000000256 SCF= 33 Eeigen=-622.7003226176292 (Hartree) NormRD= 0.0000000000254 SCF= 34 Eeigen=-622.7003224381747 (Hartree) NormRD= 0.0000000000253 SCF= 35 Eeigen=-622.7003222591902 (Hartree) NormRD= 0.0000000000252 SCF= 36 Eeigen=-622.7003220806857 (Hartree) NormRD= 0.0000000000251 SCF= 37 Eeigen=-622.7003219026536 (Hartree) NormRD= 0.0000000000249 SCF= 38 Eeigen=-622.7003217250890 (Hartree) NormRD= 0.0000000000248 SCF= 39 Eeigen=-622.7003215479943 (Hartree) NormRD= 0.0000000000247 SCF= 40 Eeigen=-622.7003213713640 (Hartree) NormRD= 0.0000000000246 SCF= 41 Eeigen=-622.7003211952018 (Hartree) NormRD= 0.0000000000245 SCF= 42 Eeigen=-622.7003210195048 (Hartree) NormRD= 0.0000000000243 SCF= 43 Eeigen=-622.7003208442707 (Hartree) NormRD= 0.0000000000242 SCF= 44 Eeigen=-622.7003206695003 (Hartree) NormRD= 0.0000000000241 SCF= 45 Eeigen=-622.7003204951922 (Hartree) NormRD= 0.0000000000240 SCF= 46 Eeigen=-622.7003203213426 (Hartree) NormRD= 0.0000000000239 SCF= 47 Eeigen=-622.7003201479511 (Hartree) NormRD= 0.0000000000237 SCF= 48 Eeigen=-622.7003199750200 (Hartree) NormRD= 0.0000000000236 SCF= 49 Eeigen=-622.7003198025416 (Hartree) NormRD= 0.0000000000235 SCF= 50 Eeigen=-622.7003196305268 (Hartree) NormRD= 0.0000000000234 SCF= 51 Eeigen=-622.7003194589619 (Hartree) NormRD= 0.0000000000233 SCF= 52 Eeigen=-622.7003192878452 (Hartree) NormRD= 0.0000000000232 SCF= 53 Eeigen=-622.7003191171818 (Hartree) NormRD= 0.0000000000230 SCF= 54 Eeigen=-622.7003189469673 (Hartree) NormRD= 0.0000000000229 SCF= 55 Eeigen=-622.7003187772134 (Hartree) NormRD= 0.0000000000228 SCF= 56 Eeigen=-622.7003186078991 (Hartree) NormRD= 0.0000000000227 SCF= 57 Eeigen=-622.7003184390389 (Hartree) NormRD= 0.0000000000226 SCF= 58 Eeigen=-622.7003182706154 (Hartree) NormRD= 0.0000000000225 SCF= 59 Eeigen=-622.7003181026383 (Hartree) NormRD= 0.0000000000224 SCF= 60 Eeigen=-622.7003179350978 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -216.0815316271277 n= 2 l= 0 -24.6129994006345 n= 2 l= 1 -20.7060901447058 n= 3 l= 0 -2.8085121762433 n= 3 l= 1 -1.7553860411655 n= 3 l= 2 -0.1684318878311 n= 4 l= 0 -0.1258234302673 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -622.7003179350978 Ekin = 1061.8905200855324 EHart = 441.9093990710749 Exc = -48.5296493182175 Eec = -2505.6438570958308 Etot = Ekin + EHart + Exc + Eec Etot = -1050.3735872574409 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.80853332716329 l mu 0 1 -0.13235399565554 l mu 0 2 0.47444140687823 l mu 0 3 1.42663311132915 l mu 0 4 2.73068449584875 l mu 0 5 4.34144999300417 l mu 0 6 6.22934097854309 l mu 0 7 8.38232698293202 l mu 0 8 10.81004807563644 l mu 0 9 13.53210914492984 l mu 0 10 16.55997372179543 l mu 0 11 19.89092355429686 l mu 0 12 23.51516344667639 l mu 0 13 27.42526919186571 l mu 0 14 31.62054703213860 l mu 1 0 -1.75538603573251 l mu 1 1 0.04557159560887 l mu 1 2 0.66951232130014 l mu 1 3 1.66649690738085 l mu 1 4 3.01233472989006 l mu 1 5 4.67541416671631 l mu 1 6 6.64095681647440 l mu 1 7 8.90676488280256 l mu 1 8 11.47626931999021 l mu 1 9 14.34785456320724 l mu 1 10 17.51527986798753 l mu 1 11 20.97460650913029 l mu 1 12 24.72621952931215 l mu 1 13 28.77093777570844 l mu 1 14 33.10760688905683 l mu 2 0 -0.16843328930444 l mu 2 1 0.32405311086668 l mu 2 2 1.03044339569325 l mu 2 3 2.08220430423079 l mu 2 4 3.47867376981909 l mu 2 5 5.21578583624173 l mu 2 6 7.28156559800662 l mu 2 7 9.65694970174422 l mu 2 8 12.32617785841519 l mu 2 9 15.28454764098111 l mu 2 10 18.53901757561765 l mu 2 11 22.09823077766667 l mu 2 12 25.96251084331942 l mu 2 13 30.12512726832188 l mu 2 14 34.58047365119138 l mu 3 0 0.51595209776486 l mu 3 1 1.23008132560719 l mu 3 2 2.19828699547129 l mu 3 3 3.43448915352829 l mu 3 4 4.96262803752106 l mu 3 5 6.79417068641974 l mu 3 6 8.93627593189676 l mu 3 7 11.39404217660846 l mu 3 8 14.16824953420512 l mu 3 9 17.25683432392782 l mu 3 10 20.65549836858946 l mu 3 11 24.35854333721917 l mu 3 12 28.36074909966606 l mu 3 13 32.65879552770778 l mu 3 14 37.25152504973221 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15