***************************************************** ***************************************************** 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 1 # # Ge_opt.dat, Ge8a_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ge8.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ge8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 32 max.occupied.N 4 total.electron 32.0 valence.electron 4.0 # # 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 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 0.600 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.6 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 -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 ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -402.5262787419192 n= 2 l= 0 -50.3687367784416 n= 2 l= 1 -44.0237217626812 n= 3 l= 0 -6.1766364947175 n= 3 l= 1 -4.2365854604256 n= 3 l= 2 -1.0661696156173 n= 4 l= 0 -0.4221710698302 n= 4 l= 1 -0.1339903107100 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1219.4791662860507 Ekin = 2139.1227372408125 EHart = 902.7227025811349 Exc = -79.6384627124756 Eec = -5060.7891403017738 Etot = Ekin + EHart + Exc + Eec Etot = -2098.5821631923022 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.42217319140232 l mu 0 1 0.06935392896444 l mu 0 2 0.48819496383422 l mu 0 3 1.11707369619584 l mu 0 4 1.92786533273273 l mu 0 5 2.89874294161955 l mu 0 6 4.00520830549730 l mu 0 7 5.22973156989847 l mu 0 8 6.58030468919129 l mu 0 9 8.08453920297874 l mu 0 10 9.75877516266888 l mu 0 11 11.60134835856568 l mu 0 12 13.60657107634762 l mu 0 13 15.77261920606656 l mu 0 14 18.10035491973622 l mu 1 0 -0.13399031553228 l mu 1 1 0.17843336756432 l mu 1 2 0.63411499118147 l mu 1 3 1.28188773254725 l mu 1 4 2.10354887531132 l mu 1 5 3.08390642957124 l mu 1 6 4.21468325024625 l mu 1 7 5.49823235713200 l mu 1 8 6.94215334525783 l mu 1 9 8.55000841415556 l mu 1 10 10.31984607134390 l mu 1 11 12.24910354010363 l mu 1 12 14.33784798276801 l mu 1 13 16.58757763193726 l mu 1 14 18.99879749974274 l mu 2 0 0.12752726217485 l mu 2 1 0.43298934946033 l mu 2 2 0.92387291899638 l mu 2 3 1.56283718219079 l mu 2 4 2.35672661262281 l mu 2 5 3.34180226919109 l mu 2 6 4.52187860551159 l mu 2 7 5.87374155304122 l mu 2 8 7.38166381593262 l mu 2 9 9.04977852143847 l mu 2 10 10.88573162363966 l mu 2 11 12.88675378267111 l mu 2 12 15.04811881261932 l mu 2 13 17.37099327591927 l mu 2 14 19.85701400344410 l mu 3 0 0.29150489716942 l mu 3 1 0.68901933093011 l mu 3 2 1.23930499622758 l mu 3 3 1.94371215619395 l mu 3 4 2.80173496805126 l mu 3 5 3.81625970301511 l mu 3 6 4.99385339532514 l mu 3 7 6.34165048640857 l mu 3 8 7.86419693546318 l mu 3 9 9.56274509256177 l mu 3 10 11.43602674117630 l mu 3 11 13.48128269125273 l mu 3 12 15.69521016173460 l mu 3 13 18.07484217002125 l mu 3 14 20.61824036315453 l mu 4 0 0.45685010694222 l mu 4 1 0.96756765371951 l mu 4 2 1.63345177631600 l mu 4 3 2.46642884944903 l mu 4 4 3.46942524539865 l mu 4 5 4.63951331582705 l mu 4 6 5.97315065100232 l mu 4 7 7.47206918769562 l mu 4 8 9.13953562022365 l mu 4 9 10.97381825196799 l mu 4 10 12.97055320359734 l mu 4 11 15.12831558215811 l mu 4 12 17.44797086892275 l mu 4 13 19.92965489124206 l mu 4 14 22.57313703092165 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15