element(s): ['H', 'Na', 'O'] AFLOW prototype label: ABC_mP6_11_e_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9214', '0.57852873', '0.57871449', '103.4564', '0.39868281', '0.93352031', '0.82581895', '0.6816439', '0.23079164', '0.83246322'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Na', 'O'] representative atom coordinates = [[0.06647969 0.25 0.39868281] [0.3183561 0.25 0.82581895] [0.16753678 0.25 0.23079164]] spacegroup = 11 cell = [[3.4268, 0, 0], [0, 3.4257, 0], [1.3779415084418, 0, 5.7588414771821]] ========================================= Step Time Energy fmax BFGS: 0 11:15:42 -44.780290 7.9818 BFGS: 1 11:15:42 -45.969349 8.7620 BFGS: 2 11:15:42 -47.261251 6.5760 BFGS: 3 11:15:42 -48.558271 6.4552 BFGS: 4 11:15:42 -49.833377 6.1932 BFGS: 5 11:15:42 -51.025326 6.1388 BFGS: 6 11:15:43 -52.107375 6.2743 BFGS: 7 11:15:43 -53.113589 6.5805 BFGS: 8 11:15:43 -54.063392 6.8106 BFGS: 9 11:15:43 -54.964362 6.9603 BFGS: 10 11:15:43 -55.813202 6.9927 BFGS: 11 11:15:43 -56.603905 6.9337 BFGS: 12 11:15:43 -57.331565 6.7682 BFGS: 13 11:15:43 -57.997990 6.5481 BFGS: 14 11:15:43 -58.611281 6.3094 BFGS: 15 11:15:43 -59.180433 6.0531 BFGS: 16 11:15:43 -59.710472 5.7549 BFGS: 17 11:15:43 -60.201304 5.3670 BFGS: 18 11:15:43 -60.648423 4.8387 BFGS: 19 11:15:43 -61.044449 4.0802 BFGS: 20 11:15:43 -61.383931 3.4621 BFGS: 21 11:15:43 -61.666346 3.7724 BFGS: 22 11:15:43 -61.914383 5.0118 BFGS: 23 11:15:44 -62.215794 6.2330 BFGS: 24 11:15:44 -62.628244 5.5820 BFGS: 25 11:15:44 -62.964144 4.2121 BFGS: 26 11:15:44 -63.149008 1.8766 BFGS: 27 11:15:44 -63.184976 3.5212 BFGS: 28 11:15:44 -63.246854 1.9211 BFGS: 29 11:15:44 -63.321297 1.8915 BFGS: 30 11:15:44 -63.422945 2.6993 BFGS: 31 11:15:44 -63.515832 2.2494 BFGS: 32 11:15:44 -63.588846 1.6019 BFGS: 33 11:15:44 -63.642466 1.8501 BFGS: 34 11:15:44 -63.688572 1.8011 BFGS: 35 11:15:44 -63.742271 1.3006 BFGS: 36 11:15:45 -63.795140 0.9591 BFGS: 37 11:15:45 -63.839468 1.1444 BFGS: 38 11:15:45 -63.876879 1.1386 BFGS: 39 11:15:45 -63.907239 1.0626 BFGS: 40 11:15:45 -63.929285 0.8297 BFGS: 41 11:15:45 -63.940427 0.7813 BFGS: 42 11:15:45 -63.949037 0.3396 BFGS: 43 11:15:45 -63.951495 0.5828 BFGS: 44 11:15:45 -63.955759 0.5779 BFGS: 45 11:15:45 -63.969332 0.3462 BFGS: 46 11:15:46 -63.976890 0.3574 BFGS: 47 11:15:46 -63.985894 0.8317 BFGS: 48 11:15:46 -64.002292 1.7071 BFGS: 49 11:15:46 -64.020241 2.6027 BFGS: 50 11:15:46 -64.041316 3.4967 BFGS: 51 11:15:46 -64.066837 4.3951 BFGS: 52 11:15:46 -64.102502 5.1885 BFGS: 53 11:15:46 -64.161454 5.8225 BFGS: 54 11:15:46 -64.265497 5.7486 BFGS: 55 11:15:46 -64.391170 4.6320 BFGS: 56 11:15:46 -64.531341 2.6821 BFGS: 57 11:15:46 -64.690639 1.7415 BFGS: 58 11:15:46 -64.845675 1.4873 BFGS: 59 11:15:46 -64.971328 2.0417 BFGS: 60 11:15:47 -65.072134 2.6244 BFGS: 61 11:15:47 -65.171390 3.0503 BFGS: 62 11:15:47 -65.260193 3.4936 BFGS: 63 11:15:47 -65.335207 3.7523 BFGS: 64 11:15:47 -65.392396 3.7059 BFGS: 65 11:15:47 -65.467626 2.4593 BFGS: 66 11:15:47 -65.510938 0.7967 BFGS: 67 11:15:47 -65.541591 0.3776 BFGS: 68 11:15:47 -65.548002 0.3429 BFGS: 69 11:15:47 -65.551226 0.3418 BFGS: 70 11:15:47 -65.552289 0.2351 BFGS: 71 11:15:48 -65.552972 0.2010 BFGS: 72 11:15:48 -65.553385 0.1090 BFGS: 73 11:15:48 -65.553478 0.0371 BFGS: 74 11:15:48 -65.553498 0.0065 BFGS: 75 11:15:48 -65.553499 0.0055 BFGS: 76 11:15:48 -65.553499 0.0027 BFGS: 77 11:15:48 -65.553499 0.0008 BFGS: 78 11:15:48 -65.553499 0.0003 BFGS: 79 11:15:48 -65.553499 0.0001 BFGS: 80 11:15:48 -65.553499 0.0000 BFGS: 81 11:15:49 -65.553499 0.0000 BFGS: 82 11:15:49 -65.553499 0.0000 BFGS: 83 11:15:49 -65.553499 0.0000 BFGS: 84 11:15:49 -65.553499 0.0000 Minimization converged after 84 steps. Maximum force component: 5.754397664167505e-09 eV/Angstrom Maximum stress component: 4.2907683248214694e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Na', 'Na', 'O', 'O'] basis = [[0.89256679 0.25 0.45397893] [0.10743321 0.75 0.54602107] [0.31328254 0.25 0.76593749] [0.68671746 0.75 0.23406251] [0.15820448 0.25 0.29872907] [0.84179552 0.75 0.70127093]] cellpar = Cell([[3.0683454127362073, 4.4483289840768905e-18, -0.17045664320707854], [6.45552352740329e-18, 3.2834820799165843, 8.729037521079855e-18], [1.0851953146034437, 2.304694998923385e-17, 4.38474514445806]]) forces = [[ 4.46396975e-09 -2.01301611e-26 -5.75439766e-09] [-4.46396975e-09 2.01301611e-26 5.75439766e-09] [ 5.48789708e-09 -9.31395279e-27 -3.87760267e-09] [-5.48789708e-09 9.31395279e-27 3.87760267e-09] [ 3.92018394e-10 2.60108069e-26 5.24371624e-09] [-3.92018394e-10 -2.60108069e-26 -5.24371624e-09]] stress = [ 4.28346321e-10 4.29076832e-10 1.28395745e-10 1.65879713e-28 -1.65547622e-10 1.20450851e-28] energy per atom = -10.9255832040687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0