element(s): ['C', 'O'] AFLOW prototype label: AB2_cP12_205_a_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8857', '0.11528659'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.11528659 0.11528659 0.11528659]] spacegroup = 205 cell = [[5.8857, 0, 0], [0, 5.8857, 0], [0, 0, 5.8857]] ========================================= Step Time Energy fmax BFGS: 0 14:07:26 152.856330 382.778815 BFGS: 1 14:07:26 39.826037 189.398209 BFGS: 2 14:07:26 -10.461116 98.162328 BFGS: 3 14:07:26 -33.123385 52.384248 BFGS: 4 14:07:26 -45.001036 23.432758 BFGS: 5 14:07:26 -49.074055 9.290880 BFGS: 6 14:07:26 -50.060869 3.126075 BFGS: 7 14:07:26 -50.238421 0.756411 BFGS: 8 14:07:26 -50.301337 1.006383 BFGS: 9 14:07:26 -50.416118 1.365225 BFGS: 10 14:07:26 -50.527709 1.782858 BFGS: 11 14:07:27 -50.644707 2.182508 BFGS: 12 14:07:27 -50.765584 2.513950 BFGS: 13 14:07:27 -50.897109 2.756584 BFGS: 14 14:07:27 -51.042717 2.916407 BFGS: 15 14:07:28 -51.203230 3.007747 BFGS: 16 14:07:28 -51.378050 3.045343 BFGS: 17 14:07:28 -51.566343 3.034319 BFGS: 18 14:07:28 -51.772510 2.987381 BFGS: 19 14:07:28 -51.991054 2.916018 BFGS: 20 14:07:28 -52.219500 2.828173 BFGS: 21 14:07:28 -52.457356 2.727514 BFGS: 22 14:07:28 -52.704292 2.616932 BFGS: 23 14:07:28 -52.960118 2.532987 BFGS: 24 14:07:28 -53.224769 2.555183 BFGS: 25 14:07:28 -53.498279 2.577575 BFGS: 26 14:07:28 -53.780773 2.600697 BFGS: 27 14:07:28 -54.072453 2.625024 BFGS: 28 14:07:28 -54.373590 2.650982 BFGS: 29 14:07:28 -54.684514 2.678960 BFGS: 30 14:07:28 -55.005610 2.709309 BFGS: 31 14:07:28 -55.338034 2.756018 BFGS: 32 14:07:28 -55.685691 2.816570 BFGS: 33 14:07:28 -56.048160 2.876547 BFGS: 34 14:07:29 -56.424723 2.918999 BFGS: 35 14:07:29 -56.814221 2.965753 BFGS: 36 14:07:29 -57.217326 3.016988 BFGS: 37 14:07:29 -57.634740 3.072882 BFGS: 38 14:07:29 -58.067187 3.133611 BFGS: 39 14:07:29 -58.515581 3.224579 BFGS: 40 14:07:29 -58.985164 3.296841 BFGS: 41 14:07:29 -59.472348 3.374533 BFGS: 42 14:07:29 -59.977991 3.457844 BFGS: 43 14:07:30 -60.502985 3.546971 BFGS: 44 14:07:31 -61.048258 3.642121 BFGS: 45 14:07:31 -61.614781 3.743509 BFGS: 46 14:07:32 -62.203563 3.851360 BFGS: 47 14:07:32 -62.815658 3.965912 BFGS: 48 14:07:33 -63.452170 4.087416 BFGS: 49 14:07:33 -64.114249 4.216136 BFGS: 50 14:07:33 -64.803101 4.352351 BFGS: 51 14:07:34 -65.519984 4.496356 BFGS: 52 14:07:34 -66.266219 4.648461 BFGS: 53 14:07:34 -67.043185 4.808995 BFGS: 54 14:07:34 -67.852332 4.978302 BFGS: 55 14:07:34 -68.695173 5.156746 BFGS: 56 14:07:35 -69.574182 5.369461 BFGS: 57 14:07:35 -70.491623 5.566409 BFGS: 58 14:07:35 -71.449227 5.786615 BFGS: 59 14:07:35 -72.448756 6.006376 BFGS: 60 14:07:35 -73.492029 6.262814 BFGS: 61 14:07:35 -74.582662 6.506498 BFGS: 62 14:07:36 -75.720207 6.762582 BFGS: 63 14:07:36 -76.906884 7.031594 BFGS: 64 14:07:36 -78.145024 7.314088 BFGS: 65 14:07:36 -79.437065 7.610641 BFGS: 66 14:07:36 -80.785751 7.979622 BFGS: 67 14:07:36 -82.202835 8.308591 BFGS: 68 14:07:36 -83.682213 8.653547 BFGS: 69 14:07:37 -85.226829 9.015176 BFGS: 70 14:07:37 -86.839758 9.394185 BFGS: 71 14:07:37 -88.524210 9.791300 BFGS: 72 14:07:37 -90.291859 10.275617 BFGS: 73 14:07:38 -92.139705 10.713120 BFGS: 74 14:07:38 -94.072103 11.203225 BFGS: 75 14:07:38 -96.096543 11.713312 BFGS: 76 14:07:39 -98.212309 12.216410 BFGS: 77 14:07:39 -100.422790 12.742662 BFGS: 78 14:07:39 -102.732260 13.292864 BFGS: 79 14:07:40 -105.145144 13.867805 BFGS: 80 14:07:40 -107.666014 14.468265 BFGS: 81 14:07:40 -110.301719 15.151848 BFGS: 82 14:07:40 -113.061494 15.807441 BFGS: 83 14:07:40 -115.944147 16.490852 BFGS: 84 14:07:41 -118.954770 17.202703 BFGS: 85 14:07:41 -122.102062 17.976539 BFGS: 86 14:07:41 -125.387270 18.746359 BFGS: 87 14:07:41 -128.816389 19.546151 BFGS: 88 14:07:42 -132.394759 20.376082 BFGS: 89 14:07:42 -136.127713 21.236154 BFGS: 90 14:07:42 -140.022455 22.192937 BFGS: 91 14:07:43 -144.088924 23.143191 BFGS: 92 14:07:43 -148.335463 24.125853 BFGS: 93 14:07:43 -152.757548 25.105668 BFGS: 94 14:07:43 -157.360095 26.112120 BFGS: 95 14:07:44 -162.147322 27.143241 BFGS: 96 14:07:44 -167.126847 28.235887 BFGS: 97 14:07:45 -172.301991 29.379069 BFGS: 98 14:07:45 -177.681292 30.471179 BFGS: 99 14:07:46 -183.259453 31.606098 BFGS: 100 14:07:47 -189.040477 32.727968 BFGS: 101 14:07:47 -195.019331 33.836694 BFGS: 102 14:07:47 -201.193670 34.935566 BFGS: 103 14:07:47 -207.560093 36.047295 BFGS: 104 14:07:48 -214.120854 37.098794 BFGS: 105 14:07:48 -220.860942 38.106033 BFGS: 106 14:07:49 -227.770188 39.053357 BFGS: 107 14:07:49 -234.835431 39.922471 BFGS: 108 14:07:49 -242.040050 40.692052 BFGS: 109 14:07:50 -249.363428 41.337296 BFGS: 110 14:07:51 -256.780575 41.905141 BFGS: 111 14:07:51 -264.266473 42.210613 BFGS: 112 14:07:51 -271.790391 42.457008 BFGS: 113 14:07:52 -279.315435 42.352365 BFGS: 114 14:07:52 -286.778446 41.929563 BFGS: 115 14:07:53 -294.129374 41.055488 BFGS: 116 14:07:53 -301.286906 39.807043 BFGS: 117 14:07:54 -308.174129 37.964706 BFGS: 118 14:07:54 -314.686353 35.506535 BFGS: 119 14:07:55 -320.708597 32.326212 BFGS: 120 14:07:56 -326.105946 28.300290 BFGS: 121 14:07:56 -330.719921 23.285092 BFGS: 122 14:07:56 -334.363829 17.112775 BFGS: 123 14:07:57 -336.816289 9.585901 BFGS: 124 14:07:57 -337.819688 0.740281 BFGS: 125 14:07:57 -337.831682 0.402556 BFGS: 126 14:07:58 -337.833313 0.274176 BFGS: 127 14:07:58 -337.835204 0.002859 BFGS: 128 14:07:58 -337.835204 0.000025 BFGS: 129 14:07:59 -337.835204 0.000000 BFGS: 130 14:07:59 -337.835204 0.000000 Minimization converged after 130 steps. Maximum force component: 5.924103503407896e-10 eV/Angstrom Maximum stress component: 7.286433105661204e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.36822326e-50 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.125530508680758, 4.408763359284909e-34, 0.0], [1.7605740228806052e-34, 3.125530508680758, 0.0], [0.0, 0.0, 3.125530508680758]]) forces = [[ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 5.9241035e-10 5.9241035e-10 5.9241035e-10] [-5.9241035e-10 -5.9241035e-10 5.9241035e-10] [-5.9241035e-10 5.9241035e-10 -5.9241035e-10] [ 5.9241035e-10 -5.9241035e-10 -5.9241035e-10] [-5.9241035e-10 -5.9241035e-10 -5.9241035e-10] [ 5.9241035e-10 5.9241035e-10 -5.9241035e-10] [ 5.9241035e-10 -5.9241035e-10 5.9241035e-10] [-5.9241035e-10 5.9241035e-10 5.9241035e-10]] stress = [ 7.28643311e-10 7.28643311e-10 7.28643311e-10 0.00000000e+00 0.00000000e+00 -5.38346247e-32] energy per atom = -28.152933700109838 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_cP12_205_a_c, while relaxed is AB2_cF12_225_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.