***************************************************** ***************************************************** 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 # # Cl_opt.dat, Cl9a_1.pao # # # NaCl_opt.dat, Cl9b_2.pao # # # Cl2_opt.dat, Cl9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cl9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cl9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 17 max.occupied.N 3 total.electron 17.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.1 # 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 0.800 # 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 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 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 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 45.000 # default=20.000 (Hartree) num.of.partition 1400 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-265.7944580027138 (Hartree) NormRD= 0.2528444630734 SCF= 2 Eeigen=-266.3650858625902 (Hartree) NormRD= 0.3311189311494 SCF= 3 Eeigen=-266.3650397903604 (Hartree) NormRD= 0.3306855851728 SCF= 4 Eeigen=-266.0885928085332 (Hartree) NormRD= 0.0146044959197 SCF= 5 Eeigen=-266.0482020555556 (Hartree) NormRD= 0.0009442873156 SCF= 6 Eeigen=-266.0116553678512 (Hartree) NormRD= 0.0000317096918 SCF= 7 Eeigen=-266.0278407050279 (Hartree) NormRD= 0.0000014589803 SCF= 8 Eeigen=-266.0185178288500 (Hartree) NormRD= 0.0000000939968 SCF= 9 Eeigen=-266.0234605429492 (Hartree) NormRD= 0.0000000214577 SCF= 10 Eeigen=-266.0207674822528 (Hartree) NormRD= 0.0000000054846 SCF= 11 Eeigen=-266.0222219173792 (Hartree) NormRD= 0.0000000016363 SCF= 12 Eeigen=-266.0214341825912 (Hartree) NormRD= 0.0000000004744 SCF= 13 Eeigen=-266.0218604400843 (Hartree) NormRD= 0.0000000001394 SCF= 14 Eeigen=-266.0217509872202 (Hartree) NormRD= 0.0000000000101 SCF= 15 Eeigen=-266.0217468850159 (Hartree) NormRD= 0.0000000000081 SCF= 16 Eeigen=-266.0217468154019 (Hartree) NormRD= 0.0000000000081 SCF= 17 Eeigen=-266.0217467458990 (Hartree) NormRD= 0.0000000000081 SCF= 18 Eeigen=-266.0217466765340 (Hartree) NormRD= 0.0000000000080 SCF= 19 Eeigen=-266.0217466073020 (Hartree) NormRD= 0.0000000000080 SCF= 20 Eeigen=-266.0217465382033 (Hartree) NormRD= 0.0000000000080 SCF= 21 Eeigen=-266.0217464692387 (Hartree) NormRD= 0.0000000000080 SCF= 22 Eeigen=-266.0217464004035 (Hartree) NormRD= 0.0000000000079 SCF= 23 Eeigen=-266.0217463317042 (Hartree) NormRD= 0.0000000000079 SCF= 24 Eeigen=-266.0217462631339 (Hartree) NormRD= 0.0000000000079 SCF= 25 Eeigen=-266.0217461946982 (Hartree) NormRD= 0.0000000000078 SCF= 26 Eeigen=-266.0217461263941 (Hartree) NormRD= 0.0000000000078 SCF= 27 Eeigen=-266.0217460582224 (Hartree) NormRD= 0.0000000000078 SCF= 28 Eeigen=-266.0217459901810 (Hartree) NormRD= 0.0000000000077 SCF= 29 Eeigen=-266.0217459222710 (Hartree) NormRD= 0.0000000000077 SCF= 30 Eeigen=-266.0217458544926 (Hartree) NormRD= 0.0000000000077 SCF= 31 Eeigen=-266.0217457868438 (Hartree) NormRD= 0.0000000000077 SCF= 32 Eeigen=-266.0217457193255 (Hartree) NormRD= 0.0000000000076 SCF= 33 Eeigen=-266.0217456519373 (Hartree) NormRD= 0.0000000000076 SCF= 34 Eeigen=-266.0217455846789 (Hartree) NormRD= 0.0000000000076 SCF= 35 Eeigen=-266.0217455175497 (Hartree) NormRD= 0.0000000000075 SCF= 36 Eeigen=-266.0217454505507 (Hartree) NormRD= 0.0000000000075 SCF= 37 Eeigen=-266.0217453836804 (Hartree) NormRD= 0.0000000000075 SCF= 38 Eeigen=-266.0217453169392 (Hartree) NormRD= 0.0000000000074 SCF= 39 Eeigen=-266.0217452503265 (Hartree) NormRD= 0.0000000000074 SCF= 40 Eeigen=-266.0217451838417 (Hartree) NormRD= 0.0000000000074 SCF= 41 Eeigen=-266.0217451174855 (Hartree) NormRD= 0.0000000000074 SCF= 42 Eeigen=-266.0217450512566 (Hartree) NormRD= 0.0000000000073 SCF= 43 Eeigen=-266.0217449851551 (Hartree) NormRD= 0.0000000000073 SCF= 44 Eeigen=-266.0217449191827 (Hartree) NormRD= 0.0000000000073 SCF= 45 Eeigen=-266.0217448533364 (Hartree) NormRD= 0.0000000000072 SCF= 46 Eeigen=-266.0217447876155 (Hartree) NormRD= 0.0000000000072 SCF= 47 Eeigen=-266.0217447220218 (Hartree) NormRD= 0.0000000000072 SCF= 48 Eeigen=-266.0217446565539 (Hartree) NormRD= 0.0000000000072 SCF= 49 Eeigen=-266.0217445912135 (Hartree) NormRD= 0.0000000000071 SCF= 50 Eeigen=-266.0217445259997 (Hartree) NormRD= 0.0000000000071 SCF= 51 Eeigen=-266.0217444609086 (Hartree) NormRD= 0.0000000000071 SCF= 52 Eeigen=-266.0217443959466 (Hartree) NormRD= 0.0000000000071 SCF= 53 Eeigen=-266.0217443311069 (Hartree) NormRD= 0.0000000000070 SCF= 54 Eeigen=-266.0217442663928 (Hartree) NormRD= 0.0000000000070 SCF= 55 Eeigen=-266.0217442018035 (Hartree) NormRD= 0.0000000000070 SCF= 56 Eeigen=-266.0217441373395 (Hartree) NormRD= 0.0000000000069 SCF= 57 Eeigen=-266.0217440729999 (Hartree) NormRD= 0.0000000000069 SCF= 58 Eeigen=-266.0217440087829 (Hartree) NormRD= 0.0000000000069 SCF= 59 Eeigen=-266.0217439446893 (Hartree) NormRD= 0.0000000000069 SCF= 60 Eeigen=-266.0217438807202 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -101.0561022429799 n= 2 l= 0 -9.2821359410160 n= 2 l= 1 -7.0412016538887 n= 3 l= 0 -0.7598581081116 n= 3 l= 1 -0.3156682746346 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -266.0217438807202 Ekin = 463.4825711350236 EHart = 203.5167525573852 Exc = -28.0480634918436 Eec = -1100.3411437224004 Etot = Ekin + EHart + Exc + Eec Etot = -461.3898835218352 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.75986649326525 l mu 0 1 0.01659349239792 l mu 0 2 0.29441230708388 l mu 0 3 0.73579190570764 l mu 0 4 1.33160917265259 l mu 0 5 2.07016740496404 l mu 0 6 2.94240805023987 l mu 0 7 3.94004804196071 l mu 0 8 5.05464292371077 l mu 0 9 6.27911101263215 l mu 0 10 7.61102031675568 l mu 0 11 9.05488062392915 l mu 0 12 10.61968035371054 l mu 0 13 12.31306751798112 l mu 0 14 14.13798643481272 l mu 1 0 -0.31566798015195 l mu 1 1 0.08848615551868 l mu 1 2 0.39123598196655 l mu 1 3 0.85025224118698 l mu 1 4 1.45462391764770 l mu 1 5 2.19776159566189 l mu 1 6 3.07361540686218 l mu 1 7 4.07792447547602 l mu 1 8 5.20806774412637 l mu 1 9 6.46326144516869 l mu 1 10 7.84437868363397 l mu 1 11 9.35306018650704 l mu 1 12 10.99058704497191 l mu 1 13 12.75721194539553 l mu 1 14 14.65220120488592 l mu 2 0 0.11814483259253 l mu 2 1 0.29970055023829 l mu 2 2 0.60851223472092 l mu 2 3 1.06676829541821 l mu 2 4 1.66183153377226 l mu 2 5 2.39249337624371 l mu 2 6 3.25808376287058 l mu 2 7 4.25880801512239 l mu 2 8 5.39535158379351 l mu 2 9 6.66803001149711 l mu 2 10 8.07648117120274 l mu 2 11 9.61967713111165 l mu 2 12 11.29607483463086 l mu 2 13 13.10385806499244 l mu 2 14 15.04124120971139 l mu 3 0 0.25806359351975 l mu 3 1 0.58837201464523 l mu 3 2 1.03113377121921 l mu 3 3 1.59050912074509 l mu 3 4 2.27613611418255 l mu 3 5 3.09190868462681 l mu 3 6 4.04125087911085 l mu 3 7 5.12635041434049 l mu 3 8 6.34780701242375 l mu 3 9 7.70485091805152 l mu 3 10 9.19568415949350 l mu 3 11 10.81808048653413 l mu 3 12 12.57012220276257 l mu 3 13 14.45071089571191 l mu 3 14 16.45956108191302 l mu 4 0 0.38504919108364 l mu 4 1 0.79619022870645 l mu 4 2 1.32789549466840 l mu 4 3 1.97583200648781 l mu 4 4 2.74472622587731 l mu 4 5 3.63885590096295 l mu 4 6 4.66311047335794 l mu 4 7 5.82227465906009 l mu 4 8 7.11829084848632 l mu 4 9 8.54941162202787 l mu 4 10 10.11161068435475 l mu 4 11 11.80109199901555 l mu 4 12 13.61647791643591 l mu 4 13 15.55911593211990 l mu 4 14 17.63112223113756 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15