element(s): ['C', 'O'] AFLOW prototype label: AB2_tP12_92_a_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1644', '1.4289559', '0.49132064', '0.17038813', '0.15143763', '0.25406626'] Parameter values for parameter set 1: ['5.179', '1.4901332', '0.49144467', '0.16922066', '0.15163767', '0.25258432'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49132064 0.49132064 0. ] [0.17038813 0.15143763 0.25406626]] spacegroup = 92 cell = [[5.1644, 0, 0], [0, 5.1644, 0], [0, 0, 7.3797]] ========================================= Step Time Energy fmax BFGS: 0 13:49:24 -43.554546 68.4652 BFGS: 1 13:49:24 -68.626074 34.9346 BFGS: 2 13:49:24 -68.486509 14.4304 BFGS: 3 13:49:24 -70.439257 15.6688 BFGS: 4 13:49:24 -63.342892 60.9180 BFGS: 5 13:49:24 -71.574887 9.2632 BFGS: 6 13:49:24 -71.822471 1.5373 BFGS: 7 13:49:24 -71.827874 0.3425 BFGS: 8 13:49:24 -71.828243 0.0563 BFGS: 9 13:49:24 -71.828413 0.0728 BFGS: 10 13:49:24 -71.829925 0.5049 BFGS: 11 13:49:24 -71.832591 0.9374 BFGS: 12 13:49:24 -71.837163 1.2713 BFGS: 13 13:49:24 -71.841842 1.3649 BFGS: 14 13:49:24 -71.846464 1.3074 BFGS: 15 13:49:24 -71.850703 1.1446 BFGS: 16 13:49:24 -71.854248 0.9043 BFGS: 17 13:49:24 -71.856846 0.6026 BFGS: 18 13:49:24 -71.858296 0.2484 BFGS: 19 13:49:24 -71.858544 0.0179 BFGS: 20 13:49:24 -71.858557 0.0115 BFGS: 21 13:49:24 -71.858611 0.0471 BFGS: 22 13:49:24 -71.858721 0.0929 BFGS: 23 13:49:24 -71.858943 0.1376 BFGS: 24 13:49:24 -71.859266 0.1715 BFGS: 25 13:49:24 -71.859633 0.1928 BFGS: 26 13:49:24 -71.859922 0.1335 BFGS: 27 13:49:24 -71.859985 0.0272 BFGS: 28 13:49:24 -71.859991 0.0210 BFGS: 29 13:49:24 -71.860004 0.0079 BFGS: 30 13:49:24 -71.860013 0.0232 BFGS: 31 13:49:25 -71.860024 0.0416 BFGS: 32 13:49:25 -71.860045 0.0641 BFGS: 33 13:49:25 -71.860094 0.0988 BFGS: 34 13:49:25 -71.860213 0.1487 BFGS: 35 13:49:25 -71.860507 0.2035 BFGS: 36 13:49:25 -71.861023 0.1632 BFGS: 37 13:49:25 -71.861408 0.0810 BFGS: 38 13:49:25 -71.861716 0.0603 BFGS: 39 13:49:25 -71.861988 0.0647 BFGS: 40 13:49:25 -71.862214 0.0516 BFGS: 41 13:49:25 -71.862390 0.0613 BFGS: 42 13:49:25 -71.862506 0.0272 BFGS: 43 13:49:25 -71.862570 0.0790 BFGS: 44 13:49:25 -71.862584 0.0210 BFGS: 45 13:49:25 -71.862601 0.0218 BFGS: 46 13:49:25 -71.862627 0.0389 BFGS: 47 13:49:25 -71.862673 0.0062 BFGS: 48 13:49:25 -71.862689 0.0296 BFGS: 49 13:49:25 -71.862734 0.0914 BFGS: 50 13:49:25 -71.862860 0.2123 BFGS: 51 13:49:25 -71.863040 0.3157 BFGS: 52 13:49:25 -71.863251 0.3854 BFGS: 53 13:49:25 -71.863481 0.4311 BFGS: 54 13:49:25 -71.863818 0.4566 BFGS: 55 13:49:25 -71.864278 0.4570 BFGS: 56 13:49:25 -71.864825 0.4332 BFGS: 57 13:49:25 -71.865414 0.3921 BFGS: 58 13:49:25 -71.866000 0.3448 BFGS: 59 13:49:25 -71.866556 0.3030 BFGS: 60 13:49:25 -71.867081 0.2671 BFGS: 61 13:49:25 -71.867582 0.2353 BFGS: 62 13:49:25 -71.868060 0.2085 BFGS: 63 13:49:25 -71.868527 0.1831 BFGS: 64 13:49:25 -71.868976 0.1655 BFGS: 65 13:49:25 -71.869438 0.1371 BFGS: 66 13:49:25 -71.870043 0.2122 BFGS: 67 13:49:25 -71.870479 0.2108 BFGS: 68 13:49:25 -71.870906 0.2174 BFGS: 69 13:49:25 -71.871332 0.2244 BFGS: 70 13:49:25 -71.871759 0.2313 BFGS: 71 13:49:25 -71.872188 0.2375 BFGS: 72 13:49:25 -71.872621 0.2425 BFGS: 73 13:49:25 -71.873056 0.2460 BFGS: 74 13:49:25 -71.873493 0.2478 BFGS: 75 13:49:25 -71.873931 0.2478 BFGS: 76 13:49:25 -71.874369 0.2464 BFGS: 77 13:49:25 -71.874804 0.2438 BFGS: 78 13:49:25 -71.875233 0.2407 BFGS: 79 13:49:25 -71.875656 0.2374 BFGS: 80 13:49:25 -71.876070 0.2342 BFGS: 81 13:49:25 -71.876474 0.2312 BFGS: 82 13:49:25 -71.876868 0.2285 BFGS: 83 13:49:25 -71.877252 0.2259 BFGS: 84 13:49:25 -71.877625 0.2242 BFGS: 85 13:49:25 -71.877989 0.2195 BFGS: 86 13:49:25 -71.878337 0.2326 BFGS: 87 13:49:25 -71.878691 0.1759 BFGS: 88 13:49:25 -71.879020 0.1953 BFGS: 89 13:49:25 -71.879343 0.1941 BFGS: 90 13:49:25 -71.879657 0.1975 BFGS: 91 13:49:25 -71.879963 0.1990 BFGS: 92 13:49:26 -71.880261 0.2012 BFGS: 93 13:49:26 -71.880550 0.2027 BFGS: 94 13:49:26 -71.880832 0.2045 BFGS: 95 13:49:26 -71.881106 0.2056 BFGS: 96 13:49:26 -71.881373 0.2072 BFGS: 97 13:49:26 -71.881631 0.2077 BFGS: 98 13:49:26 -71.881882 0.2097 BFGS: 99 13:49:26 -71.882125 0.2086 BFGS: 100 13:49:26 -71.882361 0.2135 BFGS: 101 13:49:26 -71.882590 0.2044 BFGS: 102 13:49:26 -71.882809 0.2267 BFGS: 103 13:49:26 -71.883023 0.2002 BFGS: 104 13:49:26 -71.883228 0.2205 BFGS: 105 13:49:26 -71.883427 0.2144 BFGS: 106 13:49:26 -71.883620 0.2201 BFGS: 107 13:49:26 -71.883809 0.2194 BFGS: 108 13:49:26 -71.883994 0.2224 BFGS: 109 13:49:26 -71.884177 0.2224 BFGS: 110 13:49:26 -71.884358 0.2245 BFGS: 111 13:49:26 -71.884539 0.2245 BFGS: 112 13:49:26 -71.884722 0.2263 BFGS: 113 13:49:26 -71.884907 0.2259 BFGS: 114 13:49:26 -71.885096 0.2278 BFGS: 115 13:49:26 -71.885292 0.2264 BFGS: 116 13:49:26 -71.885498 0.2291 BFGS: 117 13:49:26 -71.885716 0.2258 BFGS: 118 13:49:26 -71.885948 0.2311 BFGS: 119 13:49:26 -71.886202 0.2233 BFGS: 120 13:49:26 -71.886476 0.2349 BFGS: 121 13:49:26 -71.886783 0.2201 BFGS: 122 13:49:26 -71.887115 0.2378 BFGS: 123 13:49:26 -71.887495 0.2227 BFGS: 124 13:49:26 -71.887915 0.2339 BFGS: 125 13:49:26 -71.888403 0.2218 BFGS: 126 13:49:26 -71.888951 0.2222 BFGS: 127 13:49:26 -71.889584 0.2046 BFGS: 128 13:49:26 -71.890282 0.1954 BFGS: 129 13:49:26 -71.891064 0.1656 BFGS: 130 13:49:26 -71.891864 0.1636 BFGS: 131 13:49:26 -71.892762 0.0962 BFGS: 132 13:49:26 -71.893552 0.1423 BFGS: 133 13:49:26 -71.894458 0.0481 BFGS: 134 13:49:26 -71.895284 0.0694 BFGS: 135 13:49:26 -71.896154 0.0340 BFGS: 136 13:49:26 -71.896997 0.0860 BFGS: 137 13:49:26 -71.897822 0.0650 BFGS: 138 13:49:26 -71.898397 0.0936 BFGS: 139 13:49:26 -71.898861 0.0042 BFGS: 140 13:49:26 -71.899165 0.0537 BFGS: 141 13:49:26 -71.899440 0.0051 BFGS: 142 13:49:26 -71.899605 0.0062 BFGS: 143 13:49:26 -71.899651 0.0138 BFGS: 144 13:49:26 -71.899656 0.0053 BFGS: 145 13:49:26 -71.899657 0.0009 BFGS: 146 13:49:26 -71.899657 0.0016 BFGS: 147 13:49:26 -71.899657 0.0025 BFGS: 148 13:49:26 -71.899657 0.0027 BFGS: 149 13:49:27 -71.899657 0.0031 BFGS: 150 13:49:27 -71.899658 0.0031 BFGS: 151 13:49:27 -71.899658 0.0021 BFGS: 152 13:49:27 -71.899658 0.0006 BFGS: 153 13:49:27 -71.899658 0.0000 BFGS: 154 13:49:27 -71.899658 0.0000 BFGS: 155 13:49:27 -71.899658 0.0000 BFGS: 156 13:49:27 -71.899658 0.0000 BFGS: 157 13:49:27 -71.899658 0.0000 BFGS: 158 13:49:27 -71.899658 0.0000 BFGS: 159 13:49:27 -71.899658 0.0000 BFGS: 160 13:49:27 -71.899658 0.0000 BFGS: 161 13:49:27 -71.899658 0.0000 BFGS: 162 13:49:27 -71.899658 0.0000 BFGS: 163 13:49:27 -71.899658 0.0000 BFGS: 164 13:49:27 -71.899658 0.0000 BFGS: 165 13:49:27 -71.899658 0.0000 Minimization converged after 165 steps. Maximum force component: 9.351703553089346e-09 eV/Angstrom Maximum stress component: 1.7808948012039473e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.99999999e-01 4.99999999e-01 0.00000000e+00] [5.00000001e-01 5.00000001e-01 5.00000000e-01] [1.09434596e-09 9.99999999e-01 2.50000000e-01] [9.99999999e-01 1.09434596e-09 7.50000000e-01] [1.97638100e-01 1.97638102e-01 2.50000000e-01] [8.02361900e-01 8.02361898e-01 7.50000000e-01] [3.02361898e-01 6.97638100e-01 5.00000000e-01] [6.97638102e-01 3.02361900e-01 1.00000000e+00] [3.02361900e-01 6.97638102e-01 4.99698061e-11] [6.97638100e-01 3.02361898e-01 5.00000000e-01] [1.97638102e-01 1.97638100e-01 7.50000000e-01] [8.02361898e-01 8.02361900e-01 2.50000000e-01]] cellpar = Cell([[4.467563689486582, 5.135802607829897e-35, -7.407439425598893e-37], [-1.940343704479053e-35, 4.467563689486561, 2.3728872815393735e-17], [-1.582389497328897e-36, 5.071118088862077e-17, 10.62299874036691]]) forces = [[ 6.96075636e-09 6.96075636e-09 3.69712009e-26] [-6.96075636e-09 -6.96075636e-09 -3.69713487e-26] [-6.96075636e-09 6.96075636e-09 3.69711355e-26] [ 6.96075636e-09 -6.96075636e-09 -3.69710700e-26] [ 9.35170355e-09 2.34543325e-09 -2.97299771e-10] [-9.35170355e-09 -2.34543325e-09 -2.97299771e-10] [-2.34543325e-09 9.35170355e-09 -2.97299771e-10] [ 2.34543325e-09 -9.35170355e-09 -2.97299771e-10] [-9.35170355e-09 2.34543325e-09 2.97299771e-10] [ 9.35170355e-09 -2.34543325e-09 2.97299771e-10] [ 2.34543325e-09 9.35170355e-09 2.97299771e-10] [-2.34543325e-09 -9.35170355e-09 2.97299771e-10]] stress = [-1.78089480e-10 -1.78089480e-10 3.84821703e-12 -1.00995710e-26 -2.97689977e-47 9.03438414e-62] energy per atom = -5.884171776304334 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49144467 0.49144467 0. ] [0.16922066 0.15163767 0.25258432]] spacegroup = 92 cell = [[5.179, 0, 0], [0, 5.179, 0], [0, 0, 7.7174]] ========================================= Step Time Energy fmax BFGS: 0 13:49:28 -43.328613 68.4784 BFGS: 1 13:49:28 -68.524633 35.5089 BFGS: 2 13:49:28 -68.568945 14.4980 BFGS: 3 13:49:28 -70.508712 15.5866 BFGS: 4 13:49:28 -63.141142 61.3633 BFGS: 5 13:49:28 -71.619593 8.9501 BFGS: 6 13:49:28 -71.848633 1.3634 BFGS: 7 13:49:28 -71.852840 0.2853 BFGS: 8 13:49:28 -71.853054 0.0279 BFGS: 9 13:49:28 -71.853100 0.0296 BFGS: 10 13:49:28 -71.854036 0.3736 BFGS: 11 13:49:28 -71.855415 0.6475 BFGS: 12 13:49:28 -71.858015 0.8309 BFGS: 13 13:49:28 -71.860308 0.7184 BFGS: 14 13:49:28 -71.861871 0.3474 BFGS: 15 13:49:28 -71.862122 0.0848 BFGS: 16 13:49:28 -71.862166 0.0148 BFGS: 17 13:49:28 -71.862192 0.0295 BFGS: 18 13:49:28 -71.862209 0.0435 BFGS: 19 13:49:28 -71.862291 0.0833 BFGS: 20 13:49:28 -71.862450 0.1180 BFGS: 21 13:49:28 -71.862819 0.0883 BFGS: 22 13:49:28 -71.863151 0.1216 BFGS: 23 13:49:28 -71.863377 0.0095 BFGS: 24 13:49:28 -71.863409 0.0058 BFGS: 25 13:49:28 -71.863413 0.0202 BFGS: 26 13:49:28 -71.863416 0.0161 BFGS: 27 13:49:28 -71.863423 0.0133 BFGS: 28 13:49:28 -71.863425 0.0221 BFGS: 29 13:49:28 -71.863443 0.0653 BFGS: 30 13:49:28 -71.863476 0.1099 BFGS: 31 13:49:28 -71.863574 0.1897 BFGS: 32 13:49:28 -71.863759 0.2672 BFGS: 33 13:49:28 -71.863977 0.3085 BFGS: 34 13:49:28 -71.864225 0.3266 BFGS: 35 13:49:28 -71.864492 0.3285 BFGS: 36 13:49:28 -71.864766 0.3189 BFGS: 37 13:49:28 -71.865035 0.3014 BFGS: 38 13:49:28 -71.865293 0.2790 BFGS: 39 13:49:28 -71.865533 0.2543 BFGS: 40 13:49:28 -71.865753 0.2289 BFGS: 41 13:49:28 -71.865954 0.2042 BFGS: 42 13:49:28 -71.866136 0.1809 BFGS: 43 13:49:28 -71.866302 0.1594 BFGS: 44 13:49:28 -71.866454 0.1399 BFGS: 45 13:49:28 -71.866592 0.1225 BFGS: 46 13:49:28 -71.866720 0.1069 BFGS: 47 13:49:28 -71.866838 0.0930 BFGS: 48 13:49:28 -71.866948 0.0806 BFGS: 49 13:49:28 -71.867048 0.0692 BFGS: 50 13:49:28 -71.867141 0.0593 BFGS: 51 13:49:28 -71.867226 0.0496 BFGS: 52 13:49:28 -71.867302 0.0425 BFGS: 53 13:49:28 -71.867371 0.0300 BFGS: 54 13:49:28 -71.867431 0.0389 BFGS: 55 13:49:29 -71.867480 0.0126 BFGS: 56 13:49:29 -71.867523 0.0192 BFGS: 57 13:49:29 -71.867559 0.0155 BFGS: 58 13:49:29 -71.867592 0.0151 BFGS: 59 13:49:29 -71.867629 0.0133 BFGS: 60 13:49:29 -71.867679 0.0172 BFGS: 61 13:49:29 -71.867751 0.0279 BFGS: 62 13:49:29 -71.867856 0.0325 BFGS: 63 13:49:29 -71.868002 0.0525 BFGS: 64 13:49:29 -71.868196 0.0434 BFGS: 65 13:49:29 -71.868433 0.0950 BFGS: 66 13:49:29 -71.868713 0.0539 BFGS: 67 13:49:29 -71.869054 0.0936 BFGS: 68 13:49:29 -71.869453 0.0957 BFGS: 69 13:49:29 -71.869937 0.1686 BFGS: 70 13:49:29 -71.870260 0.1182 BFGS: 71 13:49:29 -71.870331 0.3917 BFGS: 72 13:49:29 -71.870453 0.2418 BFGS: 73 13:49:29 -71.870587 0.1561 BFGS: 74 13:49:29 -71.871064 0.0944 BFGS: 75 13:49:29 -71.871603 0.2519 BFGS: 76 13:49:29 -71.872313 0.3040 BFGS: 77 13:49:29 -71.872902 0.3122 BFGS: 78 13:49:29 -71.874130 0.3519 BFGS: 79 13:49:29 -71.875362 0.3610 BFGS: 80 13:49:29 -71.876635 0.3430 BFGS: 81 13:49:29 -71.877907 0.3068 BFGS: 82 13:49:29 -71.879107 0.2652 BFGS: 83 13:49:29 -71.880118 0.2422 BFGS: 84 13:49:29 -71.881082 0.1793 BFGS: 85 13:49:29 -71.882043 0.0792 BFGS: 86 13:49:29 -71.883038 0.0453 BFGS: 87 13:49:29 -71.884073 0.1435 BFGS: 88 13:49:29 -71.885151 0.1759 BFGS: 89 13:49:29 -71.886185 0.1512 BFGS: 90 13:49:29 -71.887098 0.1298 BFGS: 91 13:49:29 -71.887931 0.1184 BFGS: 92 13:49:29 -71.888708 0.1094 BFGS: 93 13:49:29 -71.889432 0.1042 BFGS: 94 13:49:29 -71.890108 0.0980 BFGS: 95 13:49:29 -71.890734 0.0979 BFGS: 96 13:49:29 -71.891313 0.0841 BFGS: 97 13:49:29 -71.891832 0.1154 BFGS: 98 13:49:29 -71.892313 0.0319 BFGS: 99 13:49:29 -71.892742 0.0593 BFGS: 100 13:49:29 -71.893115 0.0479 BFGS: 101 13:49:29 -71.893438 0.0552 BFGS: 102 13:49:29 -71.893708 0.0510 BFGS: 103 13:49:29 -71.893929 0.0582 BFGS: 104 13:49:29 -71.894097 0.0523 BFGS: 105 13:49:29 -71.894218 0.0679 BFGS: 106 13:49:29 -71.894288 0.0417 BFGS: 107 13:49:29 -71.894323 0.1050 BFGS: 108 13:49:29 -71.894331 0.0176 BFGS: 109 13:49:29 -71.894352 0.0400 BFGS: 110 13:49:29 -71.894430 0.1059 BFGS: 111 13:49:29 -71.894491 0.0923 BFGS: 112 13:49:29 -71.894504 0.0422 BFGS: 113 13:49:29 -71.894505 0.0429 BFGS: 114 13:49:29 -71.894508 0.0552 BFGS: 115 13:49:29 -71.894509 0.0587 BFGS: 116 13:49:29 -71.894511 0.0641 BFGS: 117 13:49:29 -71.894515 0.0666 BFGS: 118 13:49:29 -71.894525 0.0689 BFGS: 119 13:49:29 -71.894549 0.0703 BFGS: 120 13:49:29 -71.894611 0.0717 BFGS: 121 13:49:29 -71.894765 0.0758 BFGS: 122 13:49:29 -71.895145 0.0894 BFGS: 123 13:49:30 -71.895904 0.0704 BFGS: 124 13:49:30 -71.896490 0.0612 BFGS: 125 13:49:30 -71.897071 0.0261 BFGS: 126 13:49:30 -71.897397 0.0981 BFGS: 127 13:49:30 -71.897954 0.0285 BFGS: 128 13:49:30 -71.898346 0.0222 BFGS: 129 13:49:30 -71.898702 0.0089 BFGS: 130 13:49:30 -71.898998 0.0047 BFGS: 131 13:49:30 -71.899246 0.0124 BFGS: 132 13:49:30 -71.899424 0.0059 BFGS: 133 13:49:30 -71.899554 0.0554 BFGS: 134 13:49:30 -71.899598 0.0178 BFGS: 135 13:49:30 -71.899607 0.0530 BFGS: 136 13:49:30 -71.899614 0.0274 BFGS: 137 13:49:30 -71.899618 0.0168 BFGS: 138 13:49:30 -71.899632 0.0111 BFGS: 139 13:49:30 -71.899644 0.0205 BFGS: 140 13:49:30 -71.899656 0.0073 BFGS: 141 13:49:30 -71.899658 0.0044 BFGS: 142 13:49:30 -71.899658 0.0030 BFGS: 143 13:49:30 -71.899658 0.0005 BFGS: 144 13:49:30 -71.899658 0.0001 BFGS: 145 13:49:30 -71.899658 0.0000 BFGS: 146 13:49:30 -71.899658 0.0000 BFGS: 147 13:49:30 -71.899658 0.0000 BFGS: 148 13:49:30 -71.899658 0.0000 BFGS: 149 13:49:30 -71.899658 0.0000 BFGS: 150 13:49:30 -71.899658 0.0000 BFGS: 151 13:49:30 -71.899658 0.0000 BFGS: 152 13:49:30 -71.899658 0.0000 BFGS: 153 13:49:30 -71.899658 0.0000 BFGS: 154 13:49:30 -71.899658 0.0000 BFGS: 155 13:49:30 -71.899658 0.0000 BFGS: 156 13:49:30 -71.899658 0.0000 Minimization converged after 156 steps. Maximum force component: 8.673421947516318e-09 eV/Angstrom Maximum stress component: 2.153423964051037e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.00000000e-01 5.00000000e-01 7.25192571e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.09193065e-10 1.00000000e+00 2.50000000e-01] [1.00000000e+00 3.09193066e-10 7.50000000e-01] [1.97638100e-01 1.97638102e-01 2.50000000e-01] [8.02361900e-01 8.02361898e-01 7.50000000e-01] [3.02361898e-01 6.97638100e-01 5.00000000e-01] [6.97638102e-01 3.02361900e-01 1.00000000e+00] [3.02361900e-01 6.97638102e-01 9.92186333e-11] [6.97638100e-01 3.02361898e-01 5.00000000e-01] [1.97638102e-01 1.97638100e-01 7.50000000e-01] [8.02361898e-01 8.02361900e-01 2.50000000e-01]] cellpar = Cell([[4.467563685974461, -1.1942418343400889e-35, -2.435374062087672e-35], [4.545128229412364e-35, 4.467563685974463, -2.9979829508331984e-17], [-5.60070454730293e-35, -6.451492308387301e-17, 10.622998752134556]]) forces = [[ 3.54953650e-09 3.54953650e-09 -2.38192926e-26] [-3.54953650e-09 -3.54953650e-09 2.38193581e-26] [-3.54953650e-09 3.54953650e-09 -2.38194031e-26] [ 3.54953650e-09 -3.54953650e-09 2.38193581e-26] [ 8.67342195e-09 4.81257128e-09 -9.82970288e-11] [-8.67342195e-09 -4.81257128e-09 -9.82970288e-11] [-4.81257128e-09 8.67342195e-09 -9.82970288e-11] [ 4.81257128e-09 -8.67342195e-09 -9.82970288e-11] [-8.67342195e-09 4.81257128e-09 9.82970288e-11] [ 8.67342195e-09 -4.81257128e-09 9.82970288e-11] [ 4.81257128e-09 8.67342195e-09 9.82970288e-11] [-4.81257128e-09 -8.67342195e-09 9.82970288e-11]] stress = [-2.15342396e-10 -2.15342396e-10 1.44934681e-11 6.28278770e-26 -5.19436630e-34 4.54952807e-49] energy per atom = -5.884171776304224 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.