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 17:23:03 152.856330 382.7788 BFGS: 1 17:23:03 39.826037 189.3982 BFGS: 2 17:23:03 -10.461116 98.1623 BFGS: 3 17:23:03 -33.123385 52.3842 BFGS: 4 17:23:03 -45.001036 23.4328 BFGS: 5 17:23:03 -49.074055 9.2909 BFGS: 6 17:23:03 -50.060869 3.1261 BFGS: 7 17:23:03 -50.238421 0.7564 BFGS: 8 17:23:03 -50.301337 1.0064 BFGS: 9 17:23:03 -50.416118 1.3652 BFGS: 10 17:23:03 -50.527709 1.7829 BFGS: 11 17:23:03 -50.644707 2.1825 BFGS: 12 17:23:03 -50.765584 2.5140 BFGS: 13 17:23:03 -50.897109 2.7566 BFGS: 14 17:23:03 -51.042717 2.9164 BFGS: 15 17:23:03 -51.203230 3.0077 BFGS: 16 17:23:03 -51.378050 3.0453 BFGS: 17 17:23:03 -51.566343 3.0343 BFGS: 18 17:23:03 -51.772510 2.9874 BFGS: 19 17:23:03 -51.991054 2.9160 BFGS: 20 17:23:03 -52.219500 2.8282 BFGS: 21 17:23:03 -52.457356 2.7275 BFGS: 22 17:23:03 -52.704292 2.6169 BFGS: 23 17:23:03 -52.960118 2.5330 BFGS: 24 17:23:03 -53.224769 2.5552 BFGS: 25 17:23:03 -53.498279 2.5776 BFGS: 26 17:23:03 -53.780773 2.6007 BFGS: 27 17:23:03 -54.072453 2.6250 BFGS: 28 17:23:03 -54.373590 2.6510 BFGS: 29 17:23:03 -54.684514 2.6790 BFGS: 30 17:23:04 -55.005610 2.7093 BFGS: 31 17:23:04 -55.338034 2.7560 BFGS: 32 17:23:04 -55.685691 2.8166 BFGS: 33 17:23:04 -56.048160 2.8765 BFGS: 34 17:23:04 -56.424723 2.9190 BFGS: 35 17:23:04 -56.814221 2.9658 BFGS: 36 17:23:04 -57.217326 3.0170 BFGS: 37 17:23:04 -57.634740 3.0729 BFGS: 38 17:23:04 -58.067187 3.1336 BFGS: 39 17:23:04 -58.515581 3.2246 BFGS: 40 17:23:04 -58.985164 3.2968 BFGS: 41 17:23:04 -59.472348 3.3745 BFGS: 42 17:23:04 -59.977991 3.4578 BFGS: 43 17:23:04 -60.502985 3.5470 BFGS: 44 17:23:04 -61.048258 3.6421 BFGS: 45 17:23:04 -61.614781 3.7435 BFGS: 46 17:23:04 -62.203563 3.8514 BFGS: 47 17:23:04 -62.815658 3.9659 BFGS: 48 17:23:04 -63.452170 4.0874 BFGS: 49 17:23:05 -64.114249 4.2161 BFGS: 50 17:23:05 -64.803101 4.3524 BFGS: 51 17:23:05 -65.519984 4.4964 BFGS: 52 17:23:05 -66.266219 4.6485 BFGS: 53 17:23:05 -67.043185 4.8090 BFGS: 54 17:23:05 -67.852332 4.9783 BFGS: 55 17:23:05 -68.695173 5.1567 BFGS: 56 17:23:05 -69.574182 5.3695 BFGS: 57 17:23:05 -70.491623 5.5664 BFGS: 58 17:23:06 -71.449227 5.7866 BFGS: 59 17:23:06 -72.448756 6.0064 BFGS: 60 17:23:06 -73.492029 6.2628 BFGS: 61 17:23:06 -74.582662 6.5065 BFGS: 62 17:23:06 -75.720207 6.7626 BFGS: 63 17:23:06 -76.906884 7.0316 BFGS: 64 17:23:06 -78.145024 7.3141 BFGS: 65 17:23:06 -79.437065 7.6106 BFGS: 66 17:23:07 -80.785751 7.9796 BFGS: 67 17:23:07 -82.202835 8.3086 BFGS: 68 17:23:07 -83.682213 8.6535 BFGS: 69 17:23:07 -85.226829 9.0152 BFGS: 70 17:23:07 -86.839758 9.3942 BFGS: 71 17:23:07 -88.524210 9.7913 BFGS: 72 17:23:07 -90.291859 10.2756 BFGS: 73 17:23:07 -92.139705 10.7131 BFGS: 74 17:23:07 -94.072103 11.2032 BFGS: 75 17:23:07 -96.096543 11.7133 BFGS: 76 17:23:07 -98.212309 12.2164 BFGS: 77 17:23:07 -100.422790 12.7427 BFGS: 78 17:23:07 -102.732260 13.2929 BFGS: 79 17:23:07 -105.145144 13.8678 BFGS: 80 17:23:07 -107.666014 14.4683 BFGS: 81 17:23:07 -110.301719 15.1518 BFGS: 82 17:23:08 -113.061494 15.8074 BFGS: 83 17:23:08 -115.944147 16.4909 BFGS: 84 17:23:08 -118.954770 17.2027 BFGS: 85 17:23:08 -122.102062 17.9765 BFGS: 86 17:23:08 -125.387270 18.7464 BFGS: 87 17:23:08 -128.816389 19.5462 BFGS: 88 17:23:08 -132.394759 20.3761 BFGS: 89 17:23:08 -136.127713 21.2362 BFGS: 90 17:23:08 -140.022455 22.1929 BFGS: 91 17:23:08 -144.088924 23.1432 BFGS: 92 17:23:08 -148.335463 24.1259 BFGS: 93 17:23:08 -152.757548 25.1057 BFGS: 94 17:23:08 -157.360095 26.1121 BFGS: 95 17:23:09 -162.147322 27.1432 BFGS: 96 17:23:09 -167.126847 28.2359 BFGS: 97 17:23:09 -172.301991 29.3791 BFGS: 98 17:23:09 -177.681292 30.4712 BFGS: 99 17:23:09 -183.259453 31.6061 BFGS: 100 17:23:09 -189.040477 32.7280 BFGS: 101 17:23:09 -195.019331 33.8367 BFGS: 102 17:23:09 -201.193670 34.9356 BFGS: 103 17:23:09 -207.560093 36.0473 BFGS: 104 17:23:09 -214.120854 37.0988 BFGS: 105 17:23:09 -220.860942 38.1060 BFGS: 106 17:23:09 -227.770188 39.0534 BFGS: 107 17:23:09 -234.835431 39.9225 BFGS: 108 17:23:09 -242.040050 40.6921 BFGS: 109 17:23:09 -249.363428 41.3373 BFGS: 110 17:23:09 -256.780575 41.9051 BFGS: 111 17:23:09 -264.266473 42.2106 BFGS: 112 17:23:09 -271.790391 42.4570 BFGS: 113 17:23:10 -279.315435 42.3524 BFGS: 114 17:23:10 -286.778446 41.9296 BFGS: 115 17:23:10 -294.129374 41.0555 BFGS: 116 17:23:10 -301.286906 39.8070 BFGS: 117 17:23:10 -308.174129 37.9647 BFGS: 118 17:23:10 -314.686353 35.5065 BFGS: 119 17:23:10 -320.708597 32.3262 BFGS: 120 17:23:10 -326.105946 28.3003 BFGS: 121 17:23:10 -330.719921 23.2851 BFGS: 122 17:23:10 -334.363829 17.1128 BFGS: 123 17:23:10 -336.816289 9.5859 BFGS: 124 17:23:10 -337.819688 0.7403 BFGS: 125 17:23:10 -337.831682 0.4026 BFGS: 126 17:23:10 -337.833313 0.2742 BFGS: 127 17:23:10 -337.835204 0.0029 BFGS: 128 17:23:11 -337.835204 0.0000 BFGS: 129 17:23:11 -337.835204 0.0000 BFGS: 130 17:23:11 -337.835204 0.0000 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.