***************************************************** ***************************************************** 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 # # Zn_opt.dat, Zn6a_1.pao # # # Znfcc_opt.dat, Zn6b_1.pao # # # ZnO_opt.dat, Zn6c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zn6.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zn6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 30 max.occupied.N 4 total.electron 30.0 valence.electron 12.0 # # 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 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 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # 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 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.40 # 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 0.5 # default=1.0 pcc.ratio.origin 10.0 # 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=-1050.7977210596862 (Hartree) NormRD= 11.3570700339790 SCF= 2 Eeigen=-1045.8118046570073 (Hartree) NormRD= 14.0398986149463 SCF= 3 Eeigen=-1045.8012377825241 (Hartree) NormRD= 14.0223315332413 SCF= 4 Eeigen=-1033.0102815621074 (Hartree) NormRD= 1.3946573459436 SCF= 5 Eeigen=-1046.4979651616600 (Hartree) NormRD= 0.6707692677454 SCF= 6 Eeigen=-1026.3289837842144 (Hartree) NormRD= 1.2784466948907 SCF= 7 Eeigen=-1037.3993586695010 (Hartree) NormRD= 0.0070981189676 SCF= 8 Eeigen=-1037.3277817537999 (Hartree) NormRD= 0.0038463677231 SCF= 9 Eeigen=-1037.2328905723400 (Hartree) NormRD= 0.0007269328715 SCF= 10 Eeigen=-1037.2010213472477 (Hartree) NormRD= 0.0000791646230 SCF= 11 Eeigen=-1037.1883600738681 (Hartree) NormRD= 0.0000068285887 SCF= 12 Eeigen=-1037.1969217750325 (Hartree) NormRD= 0.0000008113829 SCF= 13 Eeigen=-1037.1835625676899 (Hartree) NormRD= 0.0000005515401 SCF= 14 Eeigen=-1037.2033729421239 (Hartree) NormRD= 0.0000011056138 SCF= 15 Eeigen=-1037.1936976065542 (Hartree) NormRD= 0.0000000371985 SCF= 16 Eeigen=-1037.1919304196088 (Hartree) NormRD= 0.0000000022181 SCF= 17 Eeigen=-1037.1916565882004 (Hartree) NormRD= 0.0000000007989 SCF= 18 Eeigen=-1037.1916225655084 (Hartree) NormRD= 0.0000000002828 SCF= 19 Eeigen=-1037.1916399462852 (Hartree) NormRD= 0.0000000001299 SCF= 20 Eeigen=-1037.1916401834637 (Hartree) NormRD= 0.0000000001073 SCF= 21 Eeigen=-1037.1916402274048 (Hartree) NormRD= 0.0000000001048 SCF= 22 Eeigen=-1037.1916402322183 (Hartree) NormRD= 0.0000000001045 SCF= 23 Eeigen=-1037.1916402360423 (Hartree) NormRD= 0.0000000001043 SCF= 24 Eeigen=-1037.1916402398738 (Hartree) NormRD= 0.0000000001041 SCF= 25 Eeigen=-1037.1916402437068 (Hartree) NormRD= 0.0000000001039 SCF= 26 Eeigen=-1037.1916402475520 (Hartree) NormRD= 0.0000000001037 SCF= 27 Eeigen=-1037.1916402513973 (Hartree) NormRD= 0.0000000001035 SCF= 28 Eeigen=-1037.1916402552567 (Hartree) NormRD= 0.0000000001033 SCF= 29 Eeigen=-1037.1916402591200 (Hartree) NormRD= 0.0000000001031 SCF= 30 Eeigen=-1037.1916402629813 (Hartree) NormRD= 0.0000000001029 SCF= 31 Eeigen=-1037.1916402668510 (Hartree) NormRD= 0.0000000001027 SCF= 32 Eeigen=-1037.1916402707288 (Hartree) NormRD= 0.0000000001025 SCF= 33 Eeigen=-1037.1916402746108 (Hartree) NormRD= 0.0000000001022 SCF= 34 Eeigen=-1037.1916402784982 (Hartree) NormRD= 0.0000000001020 SCF= 35 Eeigen=-1037.1916402823906 (Hartree) NormRD= 0.0000000001018 SCF= 36 Eeigen=-1037.1916402862844 (Hartree) NormRD= 0.0000000001016 SCF= 37 Eeigen=-1037.1916402901866 (Hartree) NormRD= 0.0000000001014 SCF= 38 Eeigen=-1037.1916402941031 (Hartree) NormRD= 0.0000000001012 SCF= 39 Eeigen=-1037.1916402980194 (Hartree) NormRD= 0.0000000001010 SCF= 40 Eeigen=-1037.1916403019422 (Hartree) NormRD= 0.0000000001008 SCF= 41 Eeigen=-1037.1916403058692 (Hartree) NormRD= 0.0000000001006 SCF= 42 Eeigen=-1037.1916403098032 (Hartree) NormRD= 0.0000000001004 SCF= 43 Eeigen=-1037.1916403137393 (Hartree) NormRD= 0.0000000001002 SCF= 44 Eeigen=-1037.1916403176790 (Hartree) NormRD= 0.0000000001000 SCF= 45 Eeigen=-1037.1916403216246 (Hartree) NormRD= 0.0000000000998 SCF= 46 Eeigen=-1037.1916403255834 (Hartree) NormRD= 0.0000000000996 SCF= 47 Eeigen=-1037.1916403295368 (Hartree) NormRD= 0.0000000000994 SCF= 48 Eeigen=-1037.1916403335038 (Hartree) NormRD= 0.0000000000992 SCF= 49 Eeigen=-1037.1916403374719 (Hartree) NormRD= 0.0000000000990 SCF= 50 Eeigen=-1037.1916403414468 (Hartree) NormRD= 0.0000000000988 SCF= 51 Eeigen=-1037.1916403454220 (Hartree) NormRD= 0.0000000000986 SCF= 52 Eeigen=-1037.1916403494072 (Hartree) NormRD= 0.0000000000984 SCF= 53 Eeigen=-1037.1916403533912 (Hartree) NormRD= 0.0000000000982 SCF= 54 Eeigen=-1037.1916403573882 (Hartree) NormRD= 0.0000000000980 SCF= 55 Eeigen=-1037.1916403613907 (Hartree) NormRD= 0.0000000000978 SCF= 56 Eeigen=-1037.1916403653972 (Hartree) NormRD= 0.0000000000976 SCF= 57 Eeigen=-1037.1916403694074 (Hartree) NormRD= 0.0000000000974 SCF= 58 Eeigen=-1037.1916403734174 (Hartree) NormRD= 0.0000000000972 SCF= 59 Eeigen=-1037.1916403774337 (Hartree) NormRD= 0.0000000000970 SCF= 60 Eeigen=-1037.1916403814639 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -349.7863692441723 n= 2 l= 0 -42.5116508498809 n= 2 l= 1 -36.8557398314932 n= 3 l= 0 -4.7162964436356 n= 3 l= 1 -3.0346139292961 n= 3 l= 2 -0.3439615657482 n= 4 l= 0 -0.1906345419344 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1037.1916403814639 Ekin = 1826.2591883000143 EHart = 779.7717776402717 Exc = -71.5810195931968 Eec = -4330.2107481036746 Etot = Ekin + EHart + Exc + Eec Etot = -1795.7608017565854 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.19064009451056 l mu 0 1 0.38053141301643 l mu 0 2 1.25805258385084 l mu 0 3 2.43839379527857 l mu 0 4 3.81315363890552 l mu 0 5 5.37055221214191 l mu 0 6 7.22041899755487 l mu 0 7 9.39011614119048 l mu 0 8 11.84876535766622 l mu 0 9 14.59492580352513 l mu 0 10 17.63597511234385 l mu 0 11 20.96743338084152 l mu 0 12 24.58665376766069 l mu 0 13 28.49671026920021 l mu 0 14 32.69774389834254 l mu 1 0 0.02622153225252 l mu 1 1 0.57908985246813 l mu 1 2 1.50108522121029 l mu 1 3 2.73468508778998 l mu 1 4 4.22429280047962 l mu 1 5 5.97007516447731 l mu 1 6 8.00103594327114 l mu 1 7 10.32287061657470 l mu 1 8 12.93161969490224 l mu 1 9 15.82993552133011 l mu 1 10 19.01838825601136 l mu 1 11 22.49575749366643 l mu 1 12 26.26278481851104 l mu 1 13 30.31963763056882 l mu 1 14 34.66589426332374 l mu 2 0 -0.34396392394610 l mu 2 1 0.31834209193012 l mu 2 2 0.99061134808093 l mu 2 3 2.02238061867971 l mu 2 4 3.40433171031159 l mu 2 5 5.13179015740860 l mu 2 6 7.18998017681514 l mu 2 7 9.55665169570088 l mu 2 8 12.21049284923364 l mu 2 9 15.14383955822572 l mu 2 10 18.36792031647605 l mu 2 11 21.89967967946735 l mu 2 12 25.74429744301311 l mu 2 13 29.89375159954910 l mu 2 14 34.33798231537206 l mu 3 0 0.55414299390600 l mu 3 1 1.29688113854396 l mu 3 2 2.30568008033901 l mu 3 3 3.57170673692575 l mu 3 4 5.10895682427757 l mu 3 5 6.93502988527930 l mu 3 6 9.06530580112297 l mu 3 7 11.51040993171648 l mu 3 8 14.27486273875362 l mu 3 9 17.35735017824551 l mu 3 10 20.75256418318698 l mu 3 11 24.45355136750965 l mu 3 12 28.45400349260583 l mu 3 13 32.74997634714451 l mu 3 14 37.34032350879323 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15