***************************************************** ***************************************************** 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, Ge7a_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ge7.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ge7.0p # 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 7.0 # 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 -402.5140314920507 n= 2 l= 0 -50.3555285947590 n= 2 l= 1 -44.0103180118581 n= 3 l= 0 -6.1633726588053 n= 3 l= 1 -4.2233010763267 n= 3 l= 2 -1.0529987636237 n= 4 l= 0 -0.4121486557065 n= 4 l= 1 -0.1222553715148 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1219.0663757110185 Ekin = 2139.1793661883253 EHart = 903.1351966501886 Exc = -79.6554731205349 Eec = -5061.2361312790144 Etot = Ekin + EHart + Exc + Eec Etot = -2098.5770415610355 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.41215096114440 l mu 0 1 0.13459233317714 l mu 0 2 0.71495736766109 l mu 0 3 1.56313613864950 l mu 0 4 2.63367472450134 l mu 0 5 3.88531490858862 l mu 0 6 5.28536501803543 l mu 0 7 6.84660054504803 l mu 0 8 8.61439957755261 l mu 0 9 10.60794432105847 l mu 0 10 12.81980375421877 l mu 0 11 15.24345495661033 l mu 0 12 17.87934447634850 l mu 0 13 20.72838791670337 l mu 0 14 23.78926750636721 l mu 1 0 -0.12225698325472 l mu 1 1 0.27616191839939 l mu 1 2 0.89512638596611 l mu 1 3 1.76114608833144 l mu 1 4 2.84212749386438 l mu 1 5 4.11969255791481 l mu 1 6 5.59545027871454 l mu 1 7 7.28221245824176 l mu 1 8 9.18466838664603 l mu 1 9 11.29852347909402 l mu 1 10 13.62120910650410 l mu 1 11 16.15469598207747 l mu 1 12 18.90049741363095 l mu 1 13 21.85760306756186 l mu 1 14 25.02514615868562 l mu 2 0 0.17226701608704 l mu 2 1 0.58581959697666 l mu 2 2 1.22653658081223 l mu 2 3 2.05496270581657 l mu 2 4 3.12323785951768 l mu 2 5 4.45854388785299 l mu 2 6 6.02385529160498 l mu 2 7 7.79294525438592 l mu 2 8 9.77618211725688 l mu 2 9 11.98115923721878 l mu 2 10 14.39914265460136 l mu 2 11 17.02840308514707 l mu 2 12 19.87237153153109 l mu 2 13 22.92876466517141 l mu 2 14 26.19640134199959 l mu 3 0 0.38194558524395 l mu 3 1 0.89976804297112 l mu 3 2 1.62049893663078 l mu 3 3 2.54054768410814 l mu 3 4 3.66331898811432 l mu 3 5 4.99903125921717 l mu 3 6 6.56006729753989 l mu 3 7 8.35395757363812 l mu 3 8 10.38187857405663 l mu 3 9 12.64052650738653 l mu 3 10 15.12443819447525 l mu 3 11 17.82812207042709 l mu 3 12 20.74783146935783 l mu 3 13 23.88230050568602 l mu 3 14 27.23195927321695 l mu 4 0 0.60029820236495 l mu 4 1 1.26830129768635 l mu 4 2 2.14948120130236 l mu 4 3 3.25381557966011 l mu 4 4 4.57975334994273 l mu 4 5 6.12155540963034 l mu 4 6 7.88218356015890 l mu 4 7 9.86559351688728 l mu 4 8 12.06652921863541 l mu 4 9 14.47947884957855 l mu 4 10 17.10486228261912 l mu 4 11 19.94339082575605 l mu 4 12 22.99474182629074 l mu 4 13 26.25918634255072 l mu 4 14 29.73639691590562 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15