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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 15:48:40 -43.554546 68.465200 BFGS: 1 15:48:40 -68.626074 34.934551 BFGS: 2 15:48:40 -68.486509 14.430374 BFGS: 3 15:48:40 -70.439257 15.668769 BFGS: 4 15:48:40 -63.342892 60.917998 BFGS: 5 15:48:40 -71.574887 9.263242 BFGS: 6 15:48:40 -71.822471 1.537292 BFGS: 7 15:48:40 -71.827874 0.342504 BFGS: 8 15:48:40 -71.828243 0.056336 BFGS: 9 15:48:40 -71.828413 0.072847 BFGS: 10 15:48:41 -71.829925 0.504944 BFGS: 11 15:48:41 -71.832591 0.937382 BFGS: 12 15:48:41 -71.837163 1.271281 BFGS: 13 15:48:41 -71.841842 1.364935 BFGS: 14 15:48:41 -71.846464 1.307425 BFGS: 15 15:48:41 -71.850703 1.144638 BFGS: 16 15:48:41 -71.854248 0.904258 BFGS: 17 15:48:41 -71.856846 0.602632 BFGS: 18 15:48:41 -71.858296 0.248375 BFGS: 19 15:48:41 -71.858544 0.017863 BFGS: 20 15:48:41 -71.858557 0.011453 BFGS: 21 15:48:41 -71.858611 0.047059 BFGS: 22 15:48:41 -71.858721 0.092852 BFGS: 23 15:48:41 -71.858943 0.137606 BFGS: 24 15:48:41 -71.859266 0.171513 BFGS: 25 15:48:41 -71.859633 0.192842 BFGS: 26 15:48:41 -71.859922 0.133508 BFGS: 27 15:48:41 -71.859985 0.027207 BFGS: 28 15:48:41 -71.859991 0.021003 BFGS: 29 15:48:41 -71.860004 0.007893 BFGS: 30 15:48:41 -71.860013 0.023205 BFGS: 31 15:48:41 -71.860024 0.041551 BFGS: 32 15:48:41 -71.860045 0.064094 BFGS: 33 15:48:41 -71.860094 0.098751 BFGS: 34 15:48:41 -71.860213 0.148742 BFGS: 35 15:48:41 -71.860507 0.203530 BFGS: 36 15:48:41 -71.861023 0.163245 BFGS: 37 15:48:41 -71.861408 0.081011 BFGS: 38 15:48:41 -71.861716 0.060338 BFGS: 39 15:48:41 -71.861988 0.064739 BFGS: 40 15:48:41 -71.862214 0.051637 BFGS: 41 15:48:41 -71.862390 0.061313 BFGS: 42 15:48:41 -71.862506 0.027155 BFGS: 43 15:48:41 -71.862570 0.078978 BFGS: 44 15:48:41 -71.862584 0.020985 BFGS: 45 15:48:41 -71.862601 0.021833 BFGS: 46 15:48:41 -71.862627 0.038869 BFGS: 47 15:48:41 -71.862673 0.006221 BFGS: 48 15:48:41 -71.862689 0.029584 BFGS: 49 15:48:41 -71.862734 0.091446 BFGS: 50 15:48:41 -71.862860 0.212329 BFGS: 51 15:48:41 -71.863040 0.315702 BFGS: 52 15:48:41 -71.863251 0.385431 BFGS: 53 15:48:41 -71.863481 0.431065 BFGS: 54 15:48:41 -71.863818 0.456614 BFGS: 55 15:48:41 -71.864278 0.457018 BFGS: 56 15:48:41 -71.864825 0.433193 BFGS: 57 15:48:41 -71.865414 0.392059 BFGS: 58 15:48:41 -71.866000 0.344782 BFGS: 59 15:48:41 -71.866556 0.303009 BFGS: 60 15:48:41 -71.867081 0.267070 BFGS: 61 15:48:41 -71.867582 0.235270 BFGS: 62 15:48:41 -71.868060 0.208465 BFGS: 63 15:48:41 -71.868527 0.183073 BFGS: 64 15:48:41 -71.868976 0.165533 BFGS: 65 15:48:41 -71.869438 0.137134 BFGS: 66 15:48:41 -71.870043 0.212229 BFGS: 67 15:48:41 -71.870479 0.210813 BFGS: 68 15:48:41 -71.870906 0.217419 BFGS: 69 15:48:41 -71.871332 0.224384 BFGS: 70 15:48:42 -71.871759 0.231309 BFGS: 71 15:48:42 -71.872188 0.237506 BFGS: 72 15:48:42 -71.872621 0.242522 BFGS: 73 15:48:42 -71.873056 0.246007 BFGS: 74 15:48:42 -71.873493 0.247771 BFGS: 75 15:48:42 -71.873931 0.247809 BFGS: 76 15:48:42 -71.874369 0.246352 BFGS: 77 15:48:42 -71.874804 0.243824 BFGS: 78 15:48:42 -71.875233 0.240714 BFGS: 79 15:48:42 -71.875656 0.237420 BFGS: 80 15:48:42 -71.876070 0.234213 BFGS: 81 15:48:42 -71.876474 0.231203 BFGS: 82 15:48:42 -71.876868 0.228501 BFGS: 83 15:48:42 -71.877252 0.225895 BFGS: 84 15:48:42 -71.877625 0.224241 BFGS: 85 15:48:42 -71.877989 0.219472 BFGS: 86 15:48:42 -71.878337 0.232565 BFGS: 87 15:48:42 -71.878691 0.175932 BFGS: 88 15:48:42 -71.879020 0.195299 BFGS: 89 15:48:42 -71.879343 0.194057 BFGS: 90 15:48:42 -71.879657 0.197503 BFGS: 91 15:48:42 -71.879963 0.198998 BFGS: 92 15:48:42 -71.880261 0.201243 BFGS: 93 15:48:42 -71.880550 0.202681 BFGS: 94 15:48:42 -71.880832 0.204495 BFGS: 95 15:48:42 -71.881106 0.205588 BFGS: 96 15:48:42 -71.881373 0.207218 BFGS: 97 15:48:42 -71.881631 0.207721 BFGS: 98 15:48:42 -71.881882 0.209690 BFGS: 99 15:48:42 -71.882125 0.208555 BFGS: 100 15:48:42 -71.882361 0.213482 BFGS: 101 15:48:42 -71.882590 0.204434 BFGS: 102 15:48:42 -71.882809 0.226737 BFGS: 103 15:48:42 -71.883023 0.200236 BFGS: 104 15:48:42 -71.883228 0.220529 BFGS: 105 15:48:42 -71.883427 0.214393 BFGS: 106 15:48:42 -71.883620 0.220145 BFGS: 107 15:48:42 -71.883809 0.219411 BFGS: 108 15:48:42 -71.883994 0.222362 BFGS: 109 15:48:42 -71.884177 0.222444 BFGS: 110 15:48:42 -71.884358 0.224543 BFGS: 111 15:48:42 -71.884539 0.224537 BFGS: 112 15:48:42 -71.884722 0.226328 BFGS: 113 15:48:42 -71.884907 0.225865 BFGS: 114 15:48:42 -71.885096 0.227761 BFGS: 115 15:48:42 -71.885292 0.226381 BFGS: 116 15:48:42 -71.885498 0.229116 BFGS: 117 15:48:42 -71.885716 0.225760 BFGS: 118 15:48:42 -71.885948 0.231102 BFGS: 119 15:48:42 -71.886202 0.223288 BFGS: 120 15:48:42 -71.886476 0.234913 BFGS: 121 15:48:42 -71.886783 0.220143 BFGS: 122 15:48:42 -71.887115 0.237792 BFGS: 123 15:48:42 -71.887495 0.222736 BFGS: 124 15:48:42 -71.887915 0.233904 BFGS: 125 15:48:42 -71.888403 0.221764 BFGS: 126 15:48:42 -71.888951 0.222240 BFGS: 127 15:48:42 -71.889584 0.204601 BFGS: 128 15:48:42 -71.890282 0.195378 BFGS: 129 15:48:42 -71.891064 0.165614 BFGS: 130 15:48:42 -71.891864 0.163565 BFGS: 131 15:48:42 -71.892762 0.096238 BFGS: 132 15:48:42 -71.893552 0.142338 BFGS: 133 15:48:42 -71.894458 0.048098 BFGS: 134 15:48:43 -71.895284 0.069385 BFGS: 135 15:48:43 -71.896154 0.034019 BFGS: 136 15:48:43 -71.896997 0.086027 BFGS: 137 15:48:43 -71.897822 0.065009 BFGS: 138 15:48:43 -71.898397 0.093579 BFGS: 139 15:48:43 -71.898861 0.004223 BFGS: 140 15:48:43 -71.899165 0.053679 BFGS: 141 15:48:43 -71.899440 0.005081 BFGS: 142 15:48:43 -71.899605 0.006238 BFGS: 143 15:48:43 -71.899651 0.013850 BFGS: 144 15:48:43 -71.899656 0.005298 BFGS: 145 15:48:43 -71.899657 0.000867 BFGS: 146 15:48:43 -71.899657 0.001607 BFGS: 147 15:48:43 -71.899657 0.002505 BFGS: 148 15:48:43 -71.899657 0.002716 BFGS: 149 15:48:43 -71.899657 0.003087 BFGS: 150 15:48:43 -71.899658 0.003065 BFGS: 151 15:48:43 -71.899658 0.002137 BFGS: 152 15:48:43 -71.899658 0.000635 BFGS: 153 15:48:43 -71.899658 0.000020 BFGS: 154 15:48:43 -71.899658 0.000018 BFGS: 155 15:48:43 -71.899658 0.000007 BFGS: 156 15:48:43 -71.899658 0.000005 BFGS: 157 15:48:43 -71.899658 0.000002 BFGS: 158 15:48:43 -71.899658 0.000001 BFGS: 159 15:48:43 -71.899658 0.000000 BFGS: 160 15:48:43 -71.899658 0.000000 BFGS: 161 15:48:43 -71.899658 0.000000 BFGS: 162 15:48:43 -71.899658 0.000000 BFGS: 163 15:48:43 -71.899658 0.000000 BFGS: 164 15:48:43 -71.899658 0.000000 BFGS: 165 15:48:43 -71.899658 0.000000 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 15:48:44 -43.328613 68.478402 BFGS: 1 15:48:44 -68.524633 35.508923 BFGS: 2 15:48:44 -68.568945 14.497985 BFGS: 3 15:48:44 -70.508712 15.586643 BFGS: 4 15:48:44 -63.141142 61.363253 BFGS: 5 15:48:44 -71.619593 8.950116 BFGS: 6 15:48:44 -71.848633 1.363375 BFGS: 7 15:48:44 -71.852840 0.285333 BFGS: 8 15:48:44 -71.853054 0.027946 BFGS: 9 15:48:44 -71.853100 0.029636 BFGS: 10 15:48:44 -71.854036 0.373626 BFGS: 11 15:48:44 -71.855415 0.647469 BFGS: 12 15:48:44 -71.858015 0.830851 BFGS: 13 15:48:44 -71.860308 0.718405 BFGS: 14 15:48:44 -71.861871 0.347421 BFGS: 15 15:48:44 -71.862122 0.084805 BFGS: 16 15:48:44 -71.862166 0.014824 BFGS: 17 15:48:44 -71.862192 0.029485 BFGS: 18 15:48:44 -71.862209 0.043461 BFGS: 19 15:48:44 -71.862291 0.083313 BFGS: 20 15:48:44 -71.862450 0.118019 BFGS: 21 15:48:44 -71.862819 0.088295 BFGS: 22 15:48:44 -71.863151 0.121628 BFGS: 23 15:48:45 -71.863377 0.009550 BFGS: 24 15:48:45 -71.863409 0.005761 BFGS: 25 15:48:45 -71.863413 0.020170 BFGS: 26 15:48:45 -71.863416 0.016114 BFGS: 27 15:48:45 -71.863423 0.013251 BFGS: 28 15:48:45 -71.863425 0.022057 BFGS: 29 15:48:45 -71.863443 0.065330 BFGS: 30 15:48:45 -71.863476 0.109936 BFGS: 31 15:48:45 -71.863574 0.189683 BFGS: 32 15:48:45 -71.863759 0.267236 BFGS: 33 15:48:45 -71.863977 0.308547 BFGS: 34 15:48:45 -71.864225 0.326609 BFGS: 35 15:48:45 -71.864492 0.328498 BFGS: 36 15:48:45 -71.864766 0.318860 BFGS: 37 15:48:45 -71.865035 0.301352 BFGS: 38 15:48:45 -71.865293 0.279011 BFGS: 39 15:48:45 -71.865533 0.254260 BFGS: 40 15:48:45 -71.865753 0.228899 BFGS: 41 15:48:45 -71.865954 0.204170 BFGS: 42 15:48:45 -71.866136 0.180857 BFGS: 43 15:48:45 -71.866302 0.159389 BFGS: 44 15:48:45 -71.866454 0.139935 BFGS: 45 15:48:45 -71.866592 0.122469 BFGS: 46 15:48:45 -71.866720 0.106906 BFGS: 47 15:48:45 -71.866838 0.092952 BFGS: 48 15:48:45 -71.866948 0.080554 BFGS: 49 15:48:45 -71.867048 0.069248 BFGS: 50 15:48:45 -71.867141 0.059319 BFGS: 51 15:48:45 -71.867226 0.049551 BFGS: 52 15:48:45 -71.867302 0.042474 BFGS: 53 15:48:45 -71.867371 0.029983 BFGS: 54 15:48:45 -71.867431 0.038878 BFGS: 55 15:48:45 -71.867480 0.012626 BFGS: 56 15:48:45 -71.867523 0.019220 BFGS: 57 15:48:45 -71.867559 0.015549 BFGS: 58 15:48:45 -71.867592 0.015094 BFGS: 59 15:48:45 -71.867629 0.013327 BFGS: 60 15:48:45 -71.867679 0.017204 BFGS: 61 15:48:45 -71.867751 0.027919 BFGS: 62 15:48:45 -71.867856 0.032452 BFGS: 63 15:48:45 -71.868002 0.052483 BFGS: 64 15:48:45 -71.868196 0.043417 BFGS: 65 15:48:45 -71.868433 0.094980 BFGS: 66 15:48:45 -71.868713 0.053882 BFGS: 67 15:48:45 -71.869054 0.093599 BFGS: 68 15:48:45 -71.869453 0.095661 BFGS: 69 15:48:45 -71.869937 0.168650 BFGS: 70 15:48:45 -71.870260 0.118169 BFGS: 71 15:48:45 -71.870331 0.391700 BFGS: 72 15:48:45 -71.870453 0.241758 BFGS: 73 15:48:45 -71.870587 0.156111 BFGS: 74 15:48:45 -71.871064 0.094358 BFGS: 75 15:48:45 -71.871603 0.251941 BFGS: 76 15:48:45 -71.872313 0.304050 BFGS: 77 15:48:45 -71.872902 0.312202 BFGS: 78 15:48:45 -71.874130 0.351853 BFGS: 79 15:48:45 -71.875362 0.361009 BFGS: 80 15:48:45 -71.876635 0.343004 BFGS: 81 15:48:45 -71.877907 0.306805 BFGS: 82 15:48:45 -71.879107 0.265219 BFGS: 83 15:48:45 -71.880118 0.242177 BFGS: 84 15:48:45 -71.881082 0.179340 BFGS: 85 15:48:46 -71.882043 0.079242 BFGS: 86 15:48:46 -71.883038 0.045292 BFGS: 87 15:48:46 -71.884073 0.143547 BFGS: 88 15:48:46 -71.885151 0.175874 BFGS: 89 15:48:46 -71.886185 0.151242 BFGS: 90 15:48:46 -71.887098 0.129824 BFGS: 91 15:48:46 -71.887931 0.118374 BFGS: 92 15:48:46 -71.888708 0.109438 BFGS: 93 15:48:46 -71.889432 0.104179 BFGS: 94 15:48:46 -71.890108 0.098020 BFGS: 95 15:48:46 -71.890734 0.097896 BFGS: 96 15:48:46 -71.891313 0.084144 BFGS: 97 15:48:46 -71.891832 0.115410 BFGS: 98 15:48:46 -71.892313 0.031944 BFGS: 99 15:48:46 -71.892742 0.059303 BFGS: 100 15:48:46 -71.893115 0.047922 BFGS: 101 15:48:46 -71.893438 0.055243 BFGS: 102 15:48:46 -71.893708 0.051001 BFGS: 103 15:48:46 -71.893929 0.058150 BFGS: 104 15:48:46 -71.894097 0.052288 BFGS: 105 15:48:46 -71.894218 0.067864 BFGS: 106 15:48:46 -71.894288 0.041742 BFGS: 107 15:48:46 -71.894323 0.105044 BFGS: 108 15:48:46 -71.894331 0.017602 BFGS: 109 15:48:46 -71.894352 0.040000 BFGS: 110 15:48:46 -71.894430 0.105875 BFGS: 111 15:48:46 -71.894491 0.092324 BFGS: 112 15:48:46 -71.894504 0.042201 BFGS: 113 15:48:46 -71.894505 0.042869 BFGS: 114 15:48:46 -71.894508 0.055182 BFGS: 115 15:48:46 -71.894509 0.058724 BFGS: 116 15:48:46 -71.894511 0.064099 BFGS: 117 15:48:46 -71.894515 0.066640 BFGS: 118 15:48:46 -71.894525 0.068883 BFGS: 119 15:48:46 -71.894549 0.070320 BFGS: 120 15:48:46 -71.894611 0.071733 BFGS: 121 15:48:46 -71.894765 0.075762 BFGS: 122 15:48:46 -71.895145 0.089390 BFGS: 123 15:48:46 -71.895904 0.070356 BFGS: 124 15:48:46 -71.896490 0.061224 BFGS: 125 15:48:46 -71.897071 0.026108 BFGS: 126 15:48:46 -71.897397 0.098067 BFGS: 127 15:48:46 -71.897954 0.028455 BFGS: 128 15:48:46 -71.898346 0.022158 BFGS: 129 15:48:46 -71.898702 0.008887 BFGS: 130 15:48:46 -71.898998 0.004672 BFGS: 131 15:48:46 -71.899246 0.012418 BFGS: 132 15:48:46 -71.899424 0.005864 BFGS: 133 15:48:46 -71.899554 0.055409 BFGS: 134 15:48:46 -71.899598 0.017798 BFGS: 135 15:48:46 -71.899607 0.052997 BFGS: 136 15:48:46 -71.899614 0.027364 BFGS: 137 15:48:46 -71.899618 0.016798 BFGS: 138 15:48:46 -71.899632 0.011107 BFGS: 139 15:48:46 -71.899644 0.020495 BFGS: 140 15:48:46 -71.899656 0.007288 BFGS: 141 15:48:46 -71.899658 0.004352 BFGS: 142 15:48:46 -71.899658 0.002974 BFGS: 143 15:48:46 -71.899658 0.000540 BFGS: 144 15:48:46 -71.899658 0.000148 BFGS: 145 15:48:46 -71.899658 0.000005 BFGS: 146 15:48:46 -71.899658 0.000004 BFGS: 147 15:48:46 -71.899658 0.000002 BFGS: 148 15:48:46 -71.899658 0.000001 BFGS: 149 15:48:46 -71.899658 0.000000 BFGS: 150 15:48:46 -71.899658 0.000000 BFGS: 151 15:48:47 -71.899658 0.000000 BFGS: 152 15:48:47 -71.899658 0.000000 BFGS: 153 15:48:47 -71.899658 0.000000 BFGS: 154 15:48:47 -71.899658 0.000000 BFGS: 155 15:48:47 -71.899658 0.000000 BFGS: 156 15:48:47 -71.899658 0.000000 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.