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 12:55:23 152.856330 382.778815 BFGS: 1 12:55:24 39.826037 189.398209 BFGS: 2 12:55:24 -10.461116 98.162328 BFGS: 3 12:55:24 -33.123385 52.384248 BFGS: 4 12:55:24 -45.001036 23.432758 BFGS: 5 12:55:25 -49.074055 9.290880 BFGS: 6 12:55:25 -50.060869 3.126075 BFGS: 7 12:55:25 -50.238421 0.756411 BFGS: 8 12:55:26 -50.301337 1.006383 BFGS: 9 12:55:26 -50.416118 1.365225 BFGS: 10 12:55:26 -50.527709 1.782858 BFGS: 11 12:55:27 -50.644707 2.182508 BFGS: 12 12:55:27 -50.765584 2.513950 BFGS: 13 12:55:27 -50.897109 2.756584 BFGS: 14 12:55:28 -51.042717 2.916407 BFGS: 15 12:55:28 -51.203230 3.007747 BFGS: 16 12:55:28 -51.378050 3.045343 BFGS: 17 12:55:29 -51.566343 3.034319 BFGS: 18 12:55:29 -51.772510 2.987381 BFGS: 19 12:55:29 -51.991054 2.916018 BFGS: 20 12:55:29 -52.219500 2.828173 BFGS: 21 12:55:30 -52.457356 2.727514 BFGS: 22 12:55:30 -52.704292 2.616932 BFGS: 23 12:55:30 -52.960118 2.532987 BFGS: 24 12:55:31 -53.224769 2.555183 BFGS: 25 12:55:31 -53.498279 2.577575 BFGS: 26 12:55:31 -53.780773 2.600697 BFGS: 27 12:55:32 -54.072453 2.625024 BFGS: 28 12:55:32 -54.373590 2.650982 BFGS: 29 12:55:32 -54.684514 2.678960 BFGS: 30 12:55:33 -55.005610 2.709309 BFGS: 31 12:55:33 -55.338034 2.756018 BFGS: 32 12:55:33 -55.685691 2.816570 BFGS: 33 12:55:34 -56.048160 2.876547 BFGS: 34 12:55:34 -56.424723 2.918999 BFGS: 35 12:55:34 -56.814221 2.965753 BFGS: 36 12:55:35 -57.217326 3.016988 BFGS: 37 12:55:35 -57.634740 3.072882 BFGS: 38 12:55:36 -58.067187 3.133611 BFGS: 39 12:55:36 -58.515581 3.224579 BFGS: 40 12:55:36 -58.985164 3.296841 BFGS: 41 12:55:37 -59.472348 3.374533 BFGS: 42 12:55:37 -59.977991 3.457844 BFGS: 43 12:55:37 -60.502985 3.546971 BFGS: 44 12:55:38 -61.048258 3.642121 BFGS: 45 12:55:38 -61.614781 3.743509 BFGS: 46 12:55:39 -62.203563 3.851360 BFGS: 47 12:55:39 -62.815658 3.965912 BFGS: 48 12:55:40 -63.452170 4.087416 BFGS: 49 12:55:40 -64.114249 4.216136 BFGS: 50 12:55:40 -64.803101 4.352351 BFGS: 51 12:55:41 -65.519984 4.496356 BFGS: 52 12:55:41 -66.266219 4.648461 BFGS: 53 12:55:42 -67.043185 4.808995 BFGS: 54 12:55:42 -67.852332 4.978302 BFGS: 55 12:55:42 -68.695173 5.156746 BFGS: 56 12:55:43 -69.574182 5.369461 BFGS: 57 12:55:43 -70.491623 5.566409 BFGS: 58 12:55:44 -71.449227 5.786615 BFGS: 59 12:55:44 -72.448756 6.006376 BFGS: 60 12:55:44 -73.492029 6.262814 BFGS: 61 12:55:45 -74.582662 6.506498 BFGS: 62 12:55:45 -75.720207 6.762582 BFGS: 63 12:55:45 -76.906884 7.031594 BFGS: 64 12:55:46 -78.145024 7.314088 BFGS: 65 12:55:46 -79.437065 7.610641 BFGS: 66 12:55:47 -80.785751 7.979622 BFGS: 67 12:55:47 -82.202835 8.308591 BFGS: 68 12:55:47 -83.682213 8.653547 BFGS: 69 12:55:48 -85.226829 9.015176 BFGS: 70 12:55:48 -86.839758 9.394185 BFGS: 71 12:55:49 -88.524210 9.791300 BFGS: 72 12:55:49 -90.291859 10.275617 BFGS: 73 12:55:50 -92.139705 10.713120 BFGS: 74 12:55:50 -94.072103 11.203225 BFGS: 75 12:55:50 -96.096543 11.713312 BFGS: 76 12:55:51 -98.212309 12.216410 BFGS: 77 12:55:51 -100.422790 12.742662 BFGS: 78 12:55:52 -102.732260 13.292864 BFGS: 79 12:55:52 -105.145144 13.867805 BFGS: 80 12:55:53 -107.666014 14.468265 BFGS: 81 12:55:54 -110.301719 15.151848 BFGS: 82 12:55:54 -113.061494 15.807441 BFGS: 83 12:55:55 -115.944147 16.490852 BFGS: 84 12:55:55 -118.954770 17.202703 BFGS: 85 12:55:56 -122.102062 17.976539 BFGS: 86 12:55:57 -125.387270 18.746359 BFGS: 87 12:55:57 -128.816389 19.546151 BFGS: 88 12:55:58 -132.394759 20.376082 BFGS: 89 12:55:59 -136.127713 21.236154 BFGS: 90 12:55:59 -140.022455 22.192937 BFGS: 91 12:56:00 -144.088924 23.143191 BFGS: 92 12:56:01 -148.335463 24.125853 BFGS: 93 12:56:02 -152.757548 25.105668 BFGS: 94 12:56:02 -157.360095 26.112120 BFGS: 95 12:56:03 -162.147322 27.143241 BFGS: 96 12:56:04 -167.126847 28.235887 BFGS: 97 12:56:05 -172.301991 29.379069 BFGS: 98 12:56:05 -177.681292 30.471179 BFGS: 99 12:56:06 -183.259453 31.606098 BFGS: 100 12:56:07 -189.040477 32.727968 BFGS: 101 12:56:08 -195.019331 33.836694 BFGS: 102 12:56:09 -201.193670 34.935566 BFGS: 103 12:56:09 -207.560093 36.047295 BFGS: 104 12:56:10 -214.120854 37.098794 BFGS: 105 12:56:11 -220.860942 38.106033 BFGS: 106 12:56:12 -227.770188 39.053357 BFGS: 107 12:56:13 -234.835431 39.922471 BFGS: 108 12:56:14 -242.040050 40.692052 BFGS: 109 12:56:15 -249.363428 41.337296 BFGS: 110 12:56:16 -256.780575 41.905141 BFGS: 111 12:56:17 -264.266473 42.210613 BFGS: 112 12:56:18 -271.790391 42.457008 BFGS: 113 12:56:19 -279.315435 42.352365 BFGS: 114 12:56:20 -286.778446 41.929563 BFGS: 115 12:56:21 -294.129374 41.055488 BFGS: 116 12:56:22 -301.286906 39.807043 BFGS: 117 12:56:23 -308.174129 37.964706 BFGS: 118 12:56:25 -314.686353 35.506535 BFGS: 119 12:56:26 -320.708597 32.326212 BFGS: 120 12:56:27 -326.105946 28.300290 BFGS: 121 12:56:28 -330.719921 23.285092 BFGS: 122 12:56:29 -334.363829 17.112775 BFGS: 123 12:56:31 -336.816289 9.585901 BFGS: 124 12:56:32 -337.819688 0.740281 BFGS: 125 12:56:33 -337.831682 0.402556 BFGS: 126 12:56:35 -337.833313 0.274176 BFGS: 127 12:56:36 -337.835204 0.002859 BFGS: 128 12:56:38 -337.835204 0.000025 BFGS: 129 12:56:39 -337.835204 0.000000 BFGS: 130 12:56:40 -337.835204 0.000000 Minimization converged after 130 steps. Maximum force component: 5.924619436900108e-10 eV/Angstrom Maximum stress component: 7.286513059541208e-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 0.00000000e+00 5.00000000e-01] [3.42055815e-51 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, 1.935430466160458e-34, 0.0], [-7.102635693134091e-35, 3.125530508680758, 0.0], [0.0, 0.0, 3.125530508680758]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.92461944e-10 5.92461944e-10 5.92461944e-10] [-5.92461944e-10 -5.92461944e-10 5.92461944e-10] [-5.92461944e-10 5.92461944e-10 -5.92461944e-10] [ 5.92461944e-10 -5.92461944e-10 -5.92461944e-10] [-5.92461944e-10 -5.92461944e-10 -5.92461944e-10] [ 5.92461944e-10 5.92461944e-10 -5.92461944e-10] [ 5.92461944e-10 -5.92461944e-10 5.92461944e-10] [-5.92461944e-10 5.92461944e-10 5.92461944e-10]] stress = [7.28651306e-10 7.28651306e-10 7.28651306e-10 0.00000000e+00 0.00000000e+00 1.61503874e-31] energy per atom = -28.152933700109845 =============================================== 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.