***************************************************** ***************************************************** 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 # # Na_opt.dat, Na9a_1.pao # # # Nabcc_opt.dat, Na9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Na9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Na9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 11 max.occupied.N 3 total.electron 11.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.050 # 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-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 0 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.30 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.08 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 40.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-86.5252143116325 (Hartree) NormRD= 0.0166403914682 SCF= 2 Eeigen=-87.0578194421555 (Hartree) NormRD= 0.0392346137105 SCF= 3 Eeigen=-87.0569866575352 (Hartree) NormRD= 0.0391604909439 SCF= 4 Eeigen=-86.6118586784214 (Hartree) NormRD= 0.0078560919371 SCF= 5 Eeigen=-86.4467568988125 (Hartree) NormRD= 0.0007746957579 SCF= 6 Eeigen=-86.3878201518103 (Hartree) NormRD= 0.0000433792134 SCF= 7 Eeigen=-86.3782549695576 (Hartree) NormRD= 0.0000017115416 SCF= 8 Eeigen=-86.3752359290328 (Hartree) NormRD= 0.0000000520857 SCF= 9 Eeigen=-86.3757872003453 (Hartree) NormRD= 0.0000000053606 SCF= 10 Eeigen=-86.3753039781691 (Hartree) NormRD= 0.0000000012306 SCF= 11 Eeigen=-86.3755976120263 (Hartree) NormRD= 0.0000000004780 SCF= 12 Eeigen=-86.3754194880971 (Hartree) NormRD= 0.0000000001810 SCF= 13 Eeigen=-86.3754731805404 (Hartree) NormRD= 0.0000000000093 SCF= 14 Eeigen=-86.3754754044985 (Hartree) NormRD= 0.0000000000069 SCF= 15 Eeigen=-86.3754754322044 (Hartree) NormRD= 0.0000000000068 SCF= 16 Eeigen=-86.3754754598318 (Hartree) NormRD= 0.0000000000068 SCF= 17 Eeigen=-86.3754754874036 (Hartree) NormRD= 0.0000000000068 SCF= 18 Eeigen=-86.3754755149207 (Hartree) NormRD= 0.0000000000067 SCF= 19 Eeigen=-86.3754755423823 (Hartree) NormRD= 0.0000000000067 SCF= 20 Eeigen=-86.3754755697894 (Hartree) NormRD= 0.0000000000067 SCF= 21 Eeigen=-86.3754755971418 (Hartree) NormRD= 0.0000000000067 SCF= 22 Eeigen=-86.3754756244397 (Hartree) NormRD= 0.0000000000066 SCF= 23 Eeigen=-86.3754756516825 (Hartree) NormRD= 0.0000000000066 SCF= 24 Eeigen=-86.3754756788703 (Hartree) NormRD= 0.0000000000066 SCF= 25 Eeigen=-86.3754757060046 (Hartree) NormRD= 0.0000000000066 SCF= 26 Eeigen=-86.3754757330840 (Hartree) NormRD= 0.0000000000065 SCF= 27 Eeigen=-86.3754757601101 (Hartree) NormRD= 0.0000000000065 SCF= 28 Eeigen=-86.3754757870824 (Hartree) NormRD= 0.0000000000065 SCF= 29 Eeigen=-86.3754758139998 (Hartree) NormRD= 0.0000000000064 SCF= 30 Eeigen=-86.3754758408641 (Hartree) NormRD= 0.0000000000064 SCF= 31 Eeigen=-86.3754758676748 (Hartree) NormRD= 0.0000000000064 SCF= 32 Eeigen=-86.3754758944317 (Hartree) NormRD= 0.0000000000064 SCF= 33 Eeigen=-86.3754759211353 (Hartree) NormRD= 0.0000000000063 SCF= 34 Eeigen=-86.3754759477857 (Hartree) NormRD= 0.0000000000063 SCF= 35 Eeigen=-86.3754759743821 (Hartree) NormRD= 0.0000000000063 SCF= 36 Eeigen=-86.3754760009262 (Hartree) NormRD= 0.0000000000063 SCF= 37 Eeigen=-86.3754760274165 (Hartree) NormRD= 0.0000000000062 SCF= 38 Eeigen=-86.3754760538548 (Hartree) NormRD= 0.0000000000062 SCF= 39 Eeigen=-86.3754760802394 (Hartree) NormRD= 0.0000000000062 SCF= 40 Eeigen=-86.3754761065723 (Hartree) NormRD= 0.0000000000062 SCF= 41 Eeigen=-86.3754761328510 (Hartree) NormRD= 0.0000000000061 SCF= 42 Eeigen=-86.3754761590778 (Hartree) NormRD= 0.0000000000061 SCF= 43 Eeigen=-86.3754761852529 (Hartree) NormRD= 0.0000000000061 SCF= 44 Eeigen=-86.3754762113752 (Hartree) NormRD= 0.0000000000061 SCF= 45 Eeigen=-86.3754762374450 (Hartree) NormRD= 0.0000000000060 SCF= 46 Eeigen=-86.3754762634632 (Hartree) NormRD= 0.0000000000060 SCF= 47 Eeigen=-86.3754762894294 (Hartree) NormRD= 0.0000000000060 SCF= 48 Eeigen=-86.3754763153435 (Hartree) NormRD= 0.0000000000060 SCF= 49 Eeigen=-86.3754763412058 (Hartree) NormRD= 0.0000000000059 SCF= 50 Eeigen=-86.3754763670167 (Hartree) NormRD= 0.0000000000059 SCF= 51 Eeigen=-86.3754763927759 (Hartree) NormRD= 0.0000000000059 SCF= 52 Eeigen=-86.3754764184836 (Hartree) NormRD= 0.0000000000059 SCF= 53 Eeigen=-86.3754764441402 (Hartree) NormRD= 0.0000000000059 SCF= 54 Eeigen=-86.3754764697458 (Hartree) NormRD= 0.0000000000058 SCF= 55 Eeigen=-86.3754764952997 (Hartree) NormRD= 0.0000000000058 SCF= 56 Eeigen=-86.3754765208024 (Hartree) NormRD= 0.0000000000058 SCF= 57 Eeigen=-86.3754765462548 (Hartree) NormRD= 0.0000000000058 SCF= 58 Eeigen=-86.3754765716559 (Hartree) NormRD= 0.0000000000057 SCF= 59 Eeigen=-86.3754765970064 (Hartree) NormRD= 0.0000000000057 SCF= 60 Eeigen=-86.3754766223066 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -37.9566581235896 n= 2 l= 0 -2.0698644010374 n= 2 l= 1 -1.0389322262896 n= 3 l= 0 -0.0888382153151 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -86.3754766223066 Ekin = 162.4456726283296 EHart = 80.1021147529392 Exc = -14.3006690120483 Eec = -390.6158262665234 Etot = Ekin + EHart + Exc + Eec Etot = -162.3687078973028 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.06987574389123 l mu 0 1 -0.09011804843604 l mu 0 2 0.14998136542162 l mu 0 3 0.51791090890143 l mu 0 4 1.04053946842992 l mu 0 5 1.70775971889712 l mu 0 6 2.51219737207418 l mu 0 7 3.44777237616750 l mu 0 8 4.51252147775998 l mu 0 9 5.70595743569621 l mu 0 10 7.02566002598000 l mu 0 11 8.46959692139597 l mu 0 12 10.03860005489674 l mu 0 13 11.73447570630688 l mu 0 14 13.55801030113545 l mu 1 0 -1.03893494829752 l mu 1 1 0.00383086677748 l mu 1 2 0.24782530640861 l mu 1 3 0.64027614138605 l mu 1 4 1.17921160257688 l mu 1 5 1.86456648465414 l mu 1 6 2.69310425692288 l mu 1 7 3.66028976742110 l mu 1 8 4.76349677277734 l mu 1 9 6.00206008215641 l mu 1 10 7.37353747968369 l mu 1 11 8.87346369982836 l mu 1 12 10.49839771620694 l mu 1 13 12.24733118680360 l mu 1 14 14.12061720062242 l mu 2 0 0.10841735581448 l mu 2 1 0.37223031184785 l mu 2 2 0.76141778947999 l mu 2 3 1.26618792931186 l mu 2 4 1.89882193398167 l mu 2 5 2.65960610714948 l mu 2 6 3.54622501300828 l mu 2 7 4.56225527065752 l mu 2 8 5.71131559011362 l mu 2 9 6.99237067075040 l mu 2 10 8.40481238591680 l mu 2 11 9.95011843239487 l mu 2 12 11.62856864371683 l mu 2 13 13.43878171321594 l mu 2 14 15.37968112236029 l mu 3 0 0.22871243597232 l mu 3 1 0.57097810763775 l mu 3 2 1.05682824026219 l mu 3 3 1.67403361640035 l mu 3 4 2.42483248192336 l mu 3 5 3.30756507921924 l mu 3 6 4.31386347598247 l mu 3 7 5.43372705290208 l mu 3 8 6.66786787330561 l mu 3 9 8.02739364288981 l mu 3 10 9.51805355504908 l mu 3 11 11.13612088085688 l mu 3 12 12.87817786574170 l mu 3 13 14.74605382487728 l mu 3 14 16.74293949233081 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15