***************************************************** ***************************************************** 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 # # O_opt.dat, O7.0opt1.pao # # # H2O_opt.dat, O7.0opt2.pao # # # O2_opt.dat, O7.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name O7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile O7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 8 max.ocupied.N 2 total.electron 8.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # 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 0.200 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM|MBK number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.10 # default=smallest_cutoff_vps local.origin.ratio 3.30 # 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 80 # 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 0.15 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # 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 75.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-40.4738900161262 (Hartree) NormRD= 0.0035142781070 SCF= 2 Eeigen=-40.9328753460914 (Hartree) NormRD= 0.0142380666034 SCF= 3 Eeigen=-40.9328284244393 (Hartree) NormRD= 0.0142127120745 SCF= 4 Eeigen=-40.9279217117976 (Hartree) NormRD= 0.0088986664569 SCF= 5 Eeigen=-40.9224889883594 (Hartree) NormRD= 0.0055532994770 SCF= 6 Eeigen=-40.9174761924471 (Hartree) NormRD= 0.0034632813522 SCF= 7 Eeigen=-40.9131258397226 (Hartree) NormRD= 0.0021592013993 SCF= 8 Eeigen=-40.9094757955112 (Hartree) NormRD= 0.0013459816256 SCF= 9 Eeigen=-40.9064758931038 (Hartree) NormRD= 0.0008390123556 SCF= 10 Eeigen=-40.9040429829635 (Hartree) NormRD= 0.0005230083013 SCF= 11 Eeigen=-40.9020873607672 (Hartree) NormRD= 0.0003260459430 SCF= 12 Eeigen=-40.9005248710509 (Hartree) NormRD= 0.0002032789183 SCF= 13 Eeigen=-40.8992816808828 (Hartree) NormRD= 0.0001267531343 SCF= 14 Eeigen=-40.8982954088375 (Hartree) NormRD= 0.0000790468836 SCF= 15 Eeigen=-40.8975145504154 (Hartree) NormRD= 0.0000493032409 SCF= 16 Eeigen=-40.8968972080810 (Hartree) NormRD= 0.0000307563307 SCF= 17 Eeigen=-40.8964096338769 (Hartree) NormRD= 0.0000191895431 SCF= 18 Eeigen=-40.8960248256120 (Hartree) NormRD= 0.0000119747883 SCF= 19 Eeigen=-40.8957212749389 (Hartree) NormRD= 0.0000074738697 SCF= 20 Eeigen=-40.8954818908948 (Hartree) NormRD= 0.0000046655119 SCF= 21 Eeigen=-40.8952932043174 (Hartree) NormRD= 0.0000029129281 SCF= 22 Eeigen=-40.8951444811210 (Hartree) NormRD= 0.0000018190209 SCF= 23 Eeigen=-40.8950272736036 (Hartree) NormRD= 0.0000011361185 SCF= 24 Eeigen=-40.8949349128998 (Hartree) NormRD= 0.0000007097216 SCF= 25 Eeigen=-40.8948621374050 (Hartree) NormRD= 0.0000004434364 SCF= 26 Eeigen=-40.8948047974979 (Hartree) NormRD= 0.0000002771111 SCF= 27 Eeigen=-40.8947596214759 (Hartree) NormRD= 0.0000001732032 SCF= 28 Eeigen=-40.8947240303508 (Hartree) NormRD= 0.0000001082774 SCF= 29 Eeigen=-40.8946959914809 (Hartree) NormRD= 0.0000000677017 SCF= 30 Eeigen=-40.8946739030030 (Hartree) NormRD= 0.0000000423391 SCF= 31 Eeigen=-40.8946565026348 (Hartree) NormRD= 0.0000000264828 SCF= 32 Eeigen=-40.8946427957483 (Hartree) NormRD= 0.0000000165678 SCF= 33 Eeigen=-40.8946319986504 (Hartree) NormRD= 0.0000000103669 SCF= 34 Eeigen=-40.8946234938748 (Hartree) NormRD= 0.0000000064880 SCF= 35 Eeigen=-40.8946167949355 (Hartree) NormRD= 0.0000000040612 SCF= 36 Eeigen=-40.8946115185548 (Hartree) NormRD= 0.0000000025426 SCF= 37 Eeigen=-40.8946073627738 (Hartree) NormRD= 0.0000000015922 SCF= 38 Eeigen=-40.8946040897060 (Hartree) NormRD= 0.0000000009972 SCF= 39 Eeigen=-40.8946015119472 (Hartree) NormRD= 0.0000000006247 SCF= 40 Eeigen=-40.8945994875585 (Hartree) NormRD= 0.0000000003920 SCF= 41 Eeigen=-40.8945984909439 (Hartree) NormRD= 0.0000000002968 SCF= 42 Eeigen=-40.8945981520235 (Hartree) NormRD= 0.0000000002674 SCF= 43 Eeigen=-40.8945980566494 (Hartree) NormRD= 0.0000000002594 SCF= 44 Eeigen=-40.8945980315409 (Hartree) NormRD= 0.0000000002573 SCF= 45 Eeigen=-40.8945980250557 (Hartree) NormRD= 0.0000000002567 SCF= 46 Eeigen=-40.8945980186101 (Hartree) NormRD= 0.0000000002562 SCF= 47 Eeigen=-40.8945980121718 (Hartree) NormRD= 0.0000000002557 SCF= 48 Eeigen=-40.8945980057393 (Hartree) NormRD= 0.0000000002551 SCF= 49 Eeigen=-40.8945979993146 (Hartree) NormRD= 0.0000000002546 SCF= 50 Eeigen=-40.8945979928965 (Hartree) NormRD= 0.0000000002541 SCF= 51 Eeigen=-40.8945979864856 (Hartree) NormRD= 0.0000000002535 SCF= 52 Eeigen=-40.8945979800807 (Hartree) NormRD= 0.0000000002530 SCF= 53 Eeigen=-40.8945979736835 (Hartree) NormRD= 0.0000000002525 SCF= 54 Eeigen=-40.8945979672929 (Hartree) NormRD= 0.0000000002520 SCF= 55 Eeigen=-40.8945979609084 (Hartree) NormRD= 0.0000000002514 SCF= 56 Eeigen=-40.8945979545310 (Hartree) NormRD= 0.0000000002509 SCF= 57 Eeigen=-40.8945979481605 (Hartree) NormRD= 0.0000000002504 SCF= 58 Eeigen=-40.8945979417969 (Hartree) NormRD= 0.0000000002499 SCF= 59 Eeigen=-40.8945979354400 (Hartree) NormRD= 0.0000000002494 SCF= 60 Eeigen=-40.8945979290892 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -18.9066783979582 n= 2 l= 0 -0.8791267082761 n= 2 l= 1 -0.3307469291551 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -40.8945979290892 Ekin = 74.8715528002411 EHart = 36.4424645322358 Exc = -8.2711539407573 Eec = -178.0388717847327 Etot = Ekin + EHart + Exc + Eec Etot = -74.9960083930131 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.87913976280231 l mu 0 1 0.06809061901229 l mu 0 2 0.52709275865941 l mu 0 3 1.24995140722317 l mu 0 4 2.21829552402723 l mu 0 5 3.41945468859267 l mu 0 6 4.84509607059749 l mu 0 7 6.48825090142865 l mu 0 8 8.34207134316001 l mu 0 9 10.39973244132192 l mu 0 10 12.65513764955926 l mu 0 11 15.10428688136984 l mu 0 12 17.74677530362947 l mu 0 13 20.58633940582683 l mu 0 14 23.62957122674031 l mu 1 0 -0.33075182895384 l mu 1 1 0.16376499567753 l mu 1 2 0.64129274864838 l mu 1 3 1.35995471521821 l mu 1 4 2.31377697411480 l mu 1 5 3.50052618379026 l mu 1 6 4.91841590421346 l mu 1 7 6.56499793348396 l mu 1 8 8.43634105410091 l mu 1 9 10.52733540479795 l mu 1 10 12.83276989780839 l mu 1 11 15.34880171573570 l mu 1 12 18.07414632417004 l mu 1 13 21.01013110934429 l mu 1 14 24.15933607166566 l mu 2 0 0.26162948257116 l mu 2 1 0.70705247436937 l mu 2 2 1.34714706672243 l mu 2 3 2.19799459356269 l mu 2 4 3.26511989658328 l mu 2 5 4.54996682001766 l mu 2 6 6.05313363598584 l mu 2 7 7.77456216794554 l mu 2 8 9.71409374390403 l mu 2 9 11.87170976194322 l mu 2 10 14.24749499652428 l mu 2 11 16.84150692957819 l mu 2 12 19.65363755702034 l mu 2 13 22.68351272704884 l mu 2 14 25.93045774208248 l mu 3 0 0.45175493884840 l mu 3 1 1.03925731085451 l mu 3 2 1.82917649764069 l mu 3 3 2.82354123499223 l mu 3 4 4.02762941402758 l mu 3 5 5.44348013242173 l mu 3 6 7.07209492964897 l mu 3 7 8.91398278972033 l mu 3 8 10.96955931733835 l mu 3 9 13.23967169055112 l mu 3 10 15.72576380558983 l mu 3 11 18.42947144998552 l mu 3 12 21.35191276344422 l mu 3 13 24.49314718191822 l mu 3 14 27.85212741377559 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15