***************************************************** ***************************************************** 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 2 # # N_opt.dat, N7.0opt1.pao # # # N2_opt.dat, N7.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name N7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile N7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 7 max.occupied.N 2 total.electron 7.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 3 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.95 # default=smallest_cutoff_vps local.origin.ratio 3.80 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.14 # 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 80.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-30.0338234594429 (Hartree) NormRD= 0.0018647364989 SCF= 2 Eeigen=-30.4486243336594 (Hartree) NormRD= 0.0097966156774 SCF= 3 Eeigen=-30.4485477334008 (Hartree) NormRD= 0.0097789289991 SCF= 4 Eeigen=-30.4122746803904 (Hartree) NormRD= 0.0016374314688 SCF= 5 Eeigen=-30.4004189317422 (Hartree) NormRD= 0.0001409070681 SCF= 6 Eeigen=-30.3957674764772 (Hartree) NormRD= 0.0000073344753 SCF= 7 Eeigen=-30.3949993581578 (Hartree) NormRD= 0.0000002723526 SCF= 8 Eeigen=-30.3946783562828 (Hartree) NormRD= 0.0000000072418 SCF= 9 Eeigen=-30.3947261127846 (Hartree) NormRD= 0.0000000002801 SCF= 10 Eeigen=-30.3946740743079 (Hartree) NormRD= 0.0000000000170 SCF= 11 Eeigen=-30.3946819184623 (Hartree) NormRD= 0.0000000000068 SCF= 12 Eeigen=-30.3946819911316 (Hartree) NormRD= 0.0000000000068 SCF= 13 Eeigen=-30.3946820100347 (Hartree) NormRD= 0.0000000000067 SCF= 14 Eeigen=-30.3946820288995 (Hartree) NormRD= 0.0000000000067 SCF= 15 Eeigen=-30.3946820477254 (Hartree) NormRD= 0.0000000000067 SCF= 16 Eeigen=-30.3946820665131 (Hartree) NormRD= 0.0000000000067 SCF= 17 Eeigen=-30.3946820852623 (Hartree) NormRD= 0.0000000000067 SCF= 18 Eeigen=-30.3946821039729 (Hartree) NormRD= 0.0000000000066 SCF= 19 Eeigen=-30.3946821226455 (Hartree) NormRD= 0.0000000000066 SCF= 20 Eeigen=-30.3946821412800 (Hartree) NormRD= 0.0000000000066 SCF= 21 Eeigen=-30.3946821598766 (Hartree) NormRD= 0.0000000000066 SCF= 22 Eeigen=-30.3946821784349 (Hartree) NormRD= 0.0000000000066 SCF= 23 Eeigen=-30.3946821969555 (Hartree) NormRD= 0.0000000000065 SCF= 24 Eeigen=-30.3946822154379 (Hartree) NormRD= 0.0000000000065 SCF= 25 Eeigen=-30.3946822338822 (Hartree) NormRD= 0.0000000000065 SCF= 26 Eeigen=-30.3946822522891 (Hartree) NormRD= 0.0000000000065 SCF= 27 Eeigen=-30.3946822706583 (Hartree) NormRD= 0.0000000000065 SCF= 28 Eeigen=-30.3946822889899 (Hartree) NormRD= 0.0000000000064 SCF= 29 Eeigen=-30.3946823072843 (Hartree) NormRD= 0.0000000000064 SCF= 30 Eeigen=-30.3946823255412 (Hartree) NormRD= 0.0000000000064 SCF= 31 Eeigen=-30.3946823437608 (Hartree) NormRD= 0.0000000000064 SCF= 32 Eeigen=-30.3946823619431 (Hartree) NormRD= 0.0000000000064 SCF= 33 Eeigen=-30.3946823800884 (Hartree) NormRD= 0.0000000000063 SCF= 34 Eeigen=-30.3946823981967 (Hartree) NormRD= 0.0000000000063 SCF= 35 Eeigen=-30.3946824162676 (Hartree) NormRD= 0.0000000000063 SCF= 36 Eeigen=-30.3946824343018 (Hartree) NormRD= 0.0000000000063 SCF= 37 Eeigen=-30.3946824522990 (Hartree) NormRD= 0.0000000000063 SCF= 38 Eeigen=-30.3946824702590 (Hartree) NormRD= 0.0000000000063 SCF= 39 Eeigen=-30.3946824881824 (Hartree) NormRD= 0.0000000000062 SCF= 40 Eeigen=-30.3946825060694 (Hartree) NormRD= 0.0000000000062 SCF= 41 Eeigen=-30.3946825239196 (Hartree) NormRD= 0.0000000000062 SCF= 42 Eeigen=-30.3946825417333 (Hartree) NormRD= 0.0000000000062 SCF= 43 Eeigen=-30.3946825595109 (Hartree) NormRD= 0.0000000000062 SCF= 44 Eeigen=-30.3946825772518 (Hartree) NormRD= 0.0000000000061 SCF= 45 Eeigen=-30.3946825949563 (Hartree) NormRD= 0.0000000000061 SCF= 46 Eeigen=-30.3946826126246 (Hartree) NormRD= 0.0000000000061 SCF= 47 Eeigen=-30.3946826302570 (Hartree) NormRD= 0.0000000000061 SCF= 48 Eeigen=-30.3946826478531 (Hartree) NormRD= 0.0000000000061 SCF= 49 Eeigen=-30.3946826654134 (Hartree) NormRD= 0.0000000000061 SCF= 50 Eeigen=-30.3946826829376 (Hartree) NormRD= 0.0000000000060 SCF= 51 Eeigen=-30.3946827004262 (Hartree) NormRD= 0.0000000000060 SCF= 52 Eeigen=-30.3946827178787 (Hartree) NormRD= 0.0000000000060 SCF= 53 Eeigen=-30.3946827352957 (Hartree) NormRD= 0.0000000000060 SCF= 54 Eeigen=-30.3946827526771 (Hartree) NormRD= 0.0000000000060 SCF= 55 Eeigen=-30.3946827700229 (Hartree) NormRD= 0.0000000000059 SCF= 56 Eeigen=-30.3946827873334 (Hartree) NormRD= 0.0000000000059 SCF= 57 Eeigen=-30.3946828046081 (Hartree) NormRD= 0.0000000000059 SCF= 58 Eeigen=-30.3946828218478 (Hartree) NormRD= 0.0000000000059 SCF= 59 Eeigen=-30.3946828390519 (Hartree) NormRD= 0.0000000000059 SCF= 60 Eeigen=-30.3946828562211 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -14.1302337169768 n= 2 l= 0 -0.6801950459368 n= 2 l= 1 -0.2579417767980 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -30.3946828562211 Ekin = 54.3296308574323 EHart = 25.8999222905344 Exc = -6.5654540033456 Eec = -128.1125992165952 Etot = Ekin + EHart + Exc + Eec Etot = -54.4485000719741 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.68020110222218 l mu 0 1 0.08126703958733 l mu 0 2 0.56255292340971 l mu 0 3 1.30573694080119 l mu 0 4 2.29095011418312 l mu 0 5 3.50479848853529 l mu 0 6 4.93729839892766 l mu 0 7 6.57897884238268 l mu 0 8 8.42060126793705 l mu 0 9 10.45474094476467 l mu 0 10 12.67853947076324 l mu 0 11 15.09566475775387 l mu 0 12 17.71493111144446 l mu 0 13 20.54577260632055 l mu 0 14 23.59413662700670 l mu 1 0 -0.25794198271242 l mu 1 1 0.17217658089945 l mu 1 2 0.66228147200373 l mu 1 3 1.38711037669549 l mu 1 4 2.34041884315553 l mu 1 5 3.51814396280889 l mu 1 6 4.91884902241205 l mu 1 7 6.54232032461657 l mu 1 8 8.38849648112883 l mu 1 9 10.45698128188555 l mu 1 10 12.74682369882244 l mu 1 11 15.25647544585952 l mu 1 12 17.98390745660553 l mu 1 13 20.92685626361531 l mu 1 14 24.08315690984257 l mu 2 0 0.24888860730407 l mu 2 1 0.68495379334103 l mu 2 2 1.32185606255642 l mu 2 3 2.17636420613158 l mu 2 4 3.24992522612007 l mu 2 5 4.54252378395580 l mu 2 6 6.05342551604526 l mu 2 7 7.78160749928724 l mu 2 8 9.72626145017990 l mu 2 9 11.88690962168546 l mu 2 10 14.26337641953426 l mu 2 11 16.85570993724653 l mu 2 12 19.66407221616750 l mu 2 13 22.68861840501234 l mu 2 14 25.92938944652021 l mu 3 0 0.44155362240003 l mu 3 1 1.02433882012692 l mu 3 2 1.80722434865843 l mu 3 3 2.79786388807211 l mu 3 4 4.00073111331321 l mu 3 5 5.41780271678485 l mu 3 6 7.05065087720693 l mu 3 7 8.90030062889738 l mu 3 8 10.96718087371715 l mu 3 9 13.25121748003878 l mu 3 10 15.75192027951813 l mu 3 11 18.46848195429922 l mu 3 12 21.39990847805174 l mu 3 13 24.54517528841602 l mu 3 14 27.90338385232145 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15