element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 19:27:55 -19.160429 5.933738 BFGS: 1 19:27:56 -21.283370 1.345195 BFGS: 2 19:27:56 -21.295027 1.279561 BFGS: 3 19:27:56 -21.346667 0.205772 BFGS: 4 19:27:56 -21.348137 0.162156 BFGS: 5 19:27:56 -21.351865 0.103911 BFGS: 6 19:27:56 -21.352766 0.113391 BFGS: 7 19:27:57 -21.354880 0.133358 BFGS: 8 19:27:57 -21.358656 0.214906 BFGS: 9 19:27:57 -21.365473 0.331779 BFGS: 10 19:27:57 -21.372865 0.399604 BFGS: 11 19:27:57 -21.380864 0.437238 BFGS: 12 19:27:58 -21.389279 0.453782 BFGS: 13 19:27:58 -21.397885 0.454274 BFGS: 14 19:27:58 -21.406449 0.442174 BFGS: 15 19:27:58 -21.414745 0.420398 BFGS: 16 19:27:58 -21.422579 0.391673 BFGS: 17 19:27:58 -21.429800 0.358560 BFGS: 18 19:27:58 -21.436320 0.323331 BFGS: 19 19:27:59 -21.442107 0.287845 BFGS: 20 19:27:59 -21.447173 0.253478 BFGS: 21 19:27:59 -21.451562 0.221141 BFGS: 22 19:27:59 -21.455330 0.191343 BFGS: 23 19:27:59 -21.458541 0.164287 BFGS: 24 19:27:59 -21.461254 0.139955 BFGS: 25 19:28:00 -21.463524 0.118189 BFGS: 26 19:28:00 -21.465399 0.098744 BFGS: 27 19:28:00 -21.466920 0.081333 BFGS: 28 19:28:00 -21.468123 0.065643 BFGS: 29 19:28:00 -21.469038 0.051349 BFGS: 30 19:28:00 -21.469692 0.038090 BFGS: 31 19:28:00 -21.470110 0.025413 BFGS: 32 19:28:01 -21.470311 0.012525 BFGS: 33 19:28:01 -21.470342 0.008561 BFGS: 34 19:28:01 -21.470354 0.008566 BFGS: 35 19:28:01 -21.470406 0.014864 BFGS: 36 19:28:01 -21.470518 0.023990 BFGS: 37 19:28:01 -21.470816 0.038913 BFGS: 38 19:28:01 -21.471426 0.056573 BFGS: 39 19:28:02 -21.472468 0.074607 BFGS: 40 19:28:02 -21.473877 0.090213 BFGS: 41 19:28:02 -21.475512 0.101405 BFGS: 42 19:28:02 -21.477395 0.107077 BFGS: 43 19:28:02 -21.479528 0.104194 BFGS: 44 19:28:02 -21.481058 0.094153 BFGS: 45 19:28:02 -21.482203 0.080255 BFGS: 46 19:28:02 -21.483082 0.063446 BFGS: 47 19:28:03 -21.483729 0.044193 BFGS: 48 19:28:03 -21.484147 0.026173 BFGS: 49 19:28:03 -21.484328 0.027215 BFGS: 50 19:28:03 -21.484348 0.027503 BFGS: 51 19:28:03 -21.484388 0.027984 BFGS: 52 19:28:03 -21.484488 0.028851 BFGS: 53 19:28:03 -21.484702 0.030067 BFGS: 54 19:28:04 -21.485213 0.031765 BFGS: 55 19:28:04 -21.486179 0.035771 BFGS: 56 19:28:04 -21.487599 0.050552 BFGS: 57 19:28:04 -21.489581 0.063050 BFGS: 58 19:28:04 -21.491454 0.070432 BFGS: 59 19:28:04 -21.493153 0.074712 BFGS: 60 19:28:04 -21.494771 0.077337 BFGS: 61 19:28:05 -21.496343 0.078925 BFGS: 62 19:28:05 -21.497883 0.079770 BFGS: 63 19:28:05 -21.499396 0.080028 BFGS: 64 19:28:05 -21.500884 0.079776 BFGS: 65 19:28:05 -21.502346 0.079057 BFGS: 66 19:28:05 -21.503777 0.077889 BFGS: 67 19:28:06 -21.505173 0.076283 BFGS: 68 19:28:06 -21.506526 0.074246 BFGS: 69 19:28:06 -21.507832 0.071783 BFGS: 70 19:28:06 -21.509082 0.068905 BFGS: 71 19:28:06 -21.510271 0.065623 BFGS: 72 19:28:06 -21.511391 0.061950 BFGS: 73 19:28:06 -21.512437 0.057900 BFGS: 74 19:28:07 -21.513403 0.053485 BFGS: 75 19:28:07 -21.514285 0.048716 BFGS: 76 19:28:07 -21.515076 0.043598 BFGS: 77 19:28:07 -21.515773 0.038135 BFGS: 78 19:28:07 -21.516371 0.032326 BFGS: 79 19:28:07 -21.516865 0.026165 BFGS: 80 19:28:07 -21.517249 0.019641 BFGS: 81 19:28:08 -21.517520 0.012735 BFGS: 82 19:28:08 -21.517672 0.005601 BFGS: 83 19:28:08 -21.517706 0.005187 BFGS: 84 19:28:08 -21.517707 0.005110 BFGS: 85 19:28:08 -21.517711 0.005760 BFGS: 86 19:28:08 -21.517714 0.006585 BFGS: 87 19:28:09 -21.517730 0.009228 BFGS: 88 19:28:09 -21.517761 0.012519 BFGS: 89 19:28:09 -21.517842 0.019950 BFGS: 90 19:28:09 -21.518002 0.028206 BFGS: 91 19:28:09 -21.518213 0.031170 BFGS: 92 19:28:09 -21.518471 0.028057 BFGS: 93 19:28:09 -21.518689 0.020763 BFGS: 94 19:28:10 -21.518846 0.011779 BFGS: 95 19:28:10 -21.518929 0.002834 BFGS: 96 19:28:10 -21.518939 0.001353 BFGS: 97 19:28:10 -21.518940 0.001482 BFGS: 98 19:28:10 -21.518940 0.000407 BFGS: 99 19:28:10 -21.518940 0.000118 BFGS: 100 19:28:11 -21.518940 0.000005 BFGS: 101 19:28:11 -21.518940 0.000002 BFGS: 102 19:28:11 -21.518940 0.000000 BFGS: 103 19:28:11 -21.518940 0.000000 Minimization converged after 103 steps. Maximum force component: 2.1297698717638496e-09 eV/Angstrom Maximum stress component: 3.749603752271251e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.75438595e-35 6.47328246e-01 2.50000000e-01] [2.83625826e-35 3.52671754e-01 7.50000000e-01] [5.00000000e-01 1.47328246e-01 2.50000000e-01] [5.00000000e-01 8.52671754e-01 7.50000000e-01] [3.87995882e-01 3.13802275e-01 2.50000000e-01] [6.12004118e-01 6.86197725e-01 7.50000000e-01] [6.12004118e-01 3.13802275e-01 2.50000000e-01] [3.87995882e-01 6.86197725e-01 7.50000000e-01] [8.87995882e-01 8.13802275e-01 2.50000000e-01] [1.12004118e-01 1.86197725e-01 7.50000000e-01] [1.12004118e-01 8.13802275e-01 2.50000000e-01] [8.87995882e-01 1.86197725e-01 7.50000000e-01]] cellpar = Cell([[10.406167496622318, 2.5652343726572385e-35, 0.0], [1.8155729202284643e-36, 4.305352739970626, 0.0], [0.0, 0.0, 6.6485026390417366]]) forces = [[-8.98126760e-46 -2.12976987e-09 0.00000000e+00] [ 8.98126760e-46 2.12976987e-09 0.00000000e+00] [-8.98126760e-46 -2.12976987e-09 0.00000000e+00] [ 8.98126760e-46 2.12976987e-09 0.00000000e+00] [-1.30473112e-09 7.33233647e-10 1.28045503e-33] [ 1.30473112e-09 -7.33233647e-10 -1.28045503e-33] [ 1.30473112e-09 7.33233647e-10 -1.28045503e-33] [-1.30473112e-09 -7.33233647e-10 1.28045503e-33] [-1.30473112e-09 7.33233647e-10 -1.28045503e-33] [ 1.30473112e-09 -7.33233647e-10 1.28045503e-33] [ 1.30473112e-09 7.33233647e-10 1.28045503e-33] [-1.30473112e-09 -7.33233647e-10 -1.28045503e-33]] stress = [-3.74960375e-11 5.43054291e-12 1.88339750e-12 0.00000000e+00 0.00000000e+00 1.62041266e-47] energy per atom = -1.706761241343062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0