***************************************************** ***************************************************** 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 # # Al_opt.dat, Al7.0opt1.pao # # # Al2_opt.dat, Al7.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Al7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Al7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 13 max.occupied.N 3 total.electron 13.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 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 2.50 # 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 70 # 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 0.4 # default=1.0 pcc.ratio.origin 3.0 # 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 50.000 # 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=-152.5647006520386 (Hartree) NormRD= 12.9467473660480 SCF= 2 Eeigen=-153.1201665219542 (Hartree) NormRD= 13.1927974952600 SCF= 3 Eeigen=-153.0919820634444 (Hartree) NormRD= 13.1594020255769 SCF= 4 Eeigen=-141.9851286183913 (Hartree) NormRD= 3.3003978305851 SCF= 5 Eeigen=-136.1534764424899 (Hartree) NormRD= 0.5052482064293 SCF= 6 Eeigen=-134.8313546735573 (Hartree) NormRD= 0.0590769641566 SCF= 7 Eeigen=-134.6409959418458 (Hartree) NormRD= 0.0044600407540 SCF= 8 Eeigen=-134.5848738485470 (Hartree) NormRD= 0.0003334082263 SCF= 9 Eeigen=-134.5738019357320 (Hartree) NormRD= 0.0000254340236 SCF= 10 Eeigen=-134.5704878320356 (Hartree) NormRD= 0.0000019458338 SCF= 11 Eeigen=-134.5697200913484 (Hartree) NormRD= 0.0000001510056 SCF= 12 Eeigen=-134.5695086071858 (Hartree) NormRD= 0.0000000118093 SCF= 13 Eeigen=-134.5694589009498 (Hartree) NormRD= 0.0000000009342 SCF= 14 Eeigen=-134.5694467492022 (Hartree) NormRD= 0.0000000000746 SCF= 15 Eeigen=-134.5694444158096 (Hartree) NormRD= 0.0000000000082 SCF= 16 Eeigen=-134.5694443764252 (Hartree) NormRD= 0.0000000000074 SCF= 17 Eeigen=-134.5694443756701 (Hartree) NormRD= 0.0000000000074 SCF= 18 Eeigen=-134.5694443749152 (Hartree) NormRD= 0.0000000000074 SCF= 19 Eeigen=-134.5694443741635 (Hartree) NormRD= 0.0000000000073 SCF= 20 Eeigen=-134.5694443734112 (Hartree) NormRD= 0.0000000000073 SCF= 21 Eeigen=-134.5694443726597 (Hartree) NormRD= 0.0000000000073 SCF= 22 Eeigen=-134.5694443719091 (Hartree) NormRD= 0.0000000000073 SCF= 23 Eeigen=-134.5694443711595 (Hartree) NormRD= 0.0000000000073 SCF= 24 Eeigen=-134.5694443704119 (Hartree) NormRD= 0.0000000000073 SCF= 25 Eeigen=-134.5694443696646 (Hartree) NormRD= 0.0000000000073 SCF= 26 Eeigen=-134.5694443689169 (Hartree) NormRD= 0.0000000000072 SCF= 27 Eeigen=-134.5694443681706 (Hartree) NormRD= 0.0000000000072 SCF= 28 Eeigen=-134.5694443674269 (Hartree) NormRD= 0.0000000000072 SCF= 29 Eeigen=-134.5694443666835 (Hartree) NormRD= 0.0000000000072 SCF= 30 Eeigen=-134.5694443659423 (Hartree) NormRD= 0.0000000000072 SCF= 31 Eeigen=-134.5694443652012 (Hartree) NormRD= 0.0000000000072 SCF= 32 Eeigen=-134.5694443644603 (Hartree) NormRD= 0.0000000000071 SCF= 33 Eeigen=-134.5694443637210 (Hartree) NormRD= 0.0000000000071 SCF= 34 Eeigen=-134.5694443629816 (Hartree) NormRD= 0.0000000000071 SCF= 35 Eeigen=-134.5694443622441 (Hartree) NormRD= 0.0000000000071 SCF= 36 Eeigen=-134.5694443615072 (Hartree) NormRD= 0.0000000000071 SCF= 37 Eeigen=-134.5694443607730 (Hartree) NormRD= 0.0000000000071 SCF= 38 Eeigen=-134.5694443600396 (Hartree) NormRD= 0.0000000000071 SCF= 39 Eeigen=-134.5694443593063 (Hartree) NormRD= 0.0000000000070 SCF= 40 Eeigen=-134.5694443585725 (Hartree) NormRD= 0.0000000000070 SCF= 41 Eeigen=-134.5694443578401 (Hartree) NormRD= 0.0000000000070 SCF= 42 Eeigen=-134.5694443571099 (Hartree) NormRD= 0.0000000000070 SCF= 43 Eeigen=-134.5694443563812 (Hartree) NormRD= 0.0000000000070 SCF= 44 Eeigen=-134.5694443556526 (Hartree) NormRD= 0.0000000000070 SCF= 45 Eeigen=-134.5694443549245 (Hartree) NormRD= 0.0000000000070 SCF= 46 Eeigen=-134.5694443541981 (Hartree) NormRD= 0.0000000000069 SCF= 47 Eeigen=-134.5694443534716 (Hartree) NormRD= 0.0000000000069 SCF= 48 Eeigen=-134.5694443527478 (Hartree) NormRD= 0.0000000000069 SCF= 49 Eeigen=-134.5694443520248 (Hartree) NormRD= 0.0000000000069 SCF= 50 Eeigen=-134.5694443513031 (Hartree) NormRD= 0.0000000000069 SCF= 51 Eeigen=-134.5694443505805 (Hartree) NormRD= 0.0000000000069 SCF= 52 Eeigen=-134.5694443498607 (Hartree) NormRD= 0.0000000000069 SCF= 53 Eeigen=-134.5694443491400 (Hartree) NormRD= 0.0000000000068 SCF= 54 Eeigen=-134.5694443484213 (Hartree) NormRD= 0.0000000000068 SCF= 55 Eeigen=-134.5694443477041 (Hartree) NormRD= 0.0000000000068 SCF= 56 Eeigen=-134.5694443469878 (Hartree) NormRD= 0.0000000000068 SCF= 57 Eeigen=-134.5694443462719 (Hartree) NormRD= 0.0000000000068 SCF= 58 Eeigen=-134.5694443455567 (Hartree) NormRD= 0.0000000000068 SCF= 59 Eeigen=-134.5694443448429 (Hartree) NormRD= 0.0000000000068 SCF= 60 Eeigen=-134.5694443441296 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -55.4720750950608 n= 2 l= 0 -3.9396638376333 n= 2 l= 1 -2.5254836488055 n= 3 l= 0 -0.2619913309722 n= 3 l= 1 -0.0690819239639 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -134.5694443441296 Ekin = 243.1588673571592 EHart = 113.3967066394437 Exc = -18.4456678443428 Eec = -580.7552305064208 Etot = Ekin + EHart + Exc + Eec Etot = -242.6453243541608 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.26199347537705 l mu 0 1 0.19136010436731 l mu 0 2 0.78634499190745 l mu 0 3 1.60289125852482 l mu 0 4 2.58032294267714 l mu 0 5 3.72278579365358 l mu 0 6 5.08063779660326 l mu 0 7 6.66345751970764 l mu 0 8 8.45687418273444 l mu 0 9 10.46042133742918 l mu 0 10 12.67756727356928 l mu 0 11 15.10591863697152 l mu 0 12 17.74454156247850 l mu 0 13 20.59502419324095 l mu 0 14 23.65701790387859 l mu 1 0 -0.06908594224211 l mu 1 1 0.31948858316184 l mu 1 2 0.93678500616292 l mu 1 3 1.77761830043421 l mu 1 4 2.82252137483844 l mu 1 5 4.07953151896638 l mu 1 6 5.55570575637672 l mu 1 7 7.24568471209277 l mu 1 8 9.14459031658813 l mu 1 9 11.25453249531033 l mu 1 10 13.57723918499216 l mu 1 11 16.11113505505998 l mu 1 12 18.85565150887810 l mu 1 13 21.81172562575560 l mu 1 14 24.97927216462952 l mu 2 0 0.15379219036319 l mu 2 1 0.53528261011221 l mu 2 2 1.14383808527121 l mu 2 3 1.96606977814350 l mu 2 4 3.00740636603445 l mu 2 5 4.27793110561384 l mu 2 6 5.78073988949027 l mu 2 7 7.51337774285478 l mu 2 8 9.47211263387310 l mu 2 9 11.65386210855784 l mu 2 10 14.05561755585433 l mu 2 11 16.67374716051626 l mu 2 12 19.50497623036627 l mu 2 13 22.54814734058935 l mu 2 14 25.80438368308396 l mu 3 0 0.38012634884949 l mu 3 1 0.92159047419380 l mu 3 2 1.70427527909938 l mu 3 3 2.72517094820360 l mu 3 4 3.97753550060001 l mu 3 5 5.44684317995663 l mu 3 6 7.12085014416034 l mu 3 7 8.99860867491735 l mu 3 8 11.08740469667135 l mu 3 9 13.39132890137519 l mu 3 10 15.90903816689023 l mu 3 11 18.63974916035569 l mu 3 12 21.58472545826954 l mu 3 13 24.74405370031852 l mu 3 14 28.11616940644263 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15