element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:12 -111.110918 2.2638 BFGS: 1 16:29:12 -111.409971 0.3934 BFGS: 2 16:29:13 -111.423360 0.3369 BFGS: 3 16:29:13 -111.429279 0.2931 BFGS: 4 16:29:13 -111.436953 0.2465 BFGS: 5 16:29:13 -111.453518 0.3236 BFGS: 6 16:29:13 -111.467161 0.2864 BFGS: 7 16:29:13 -111.472616 0.0949 BFGS: 8 16:29:13 -111.473628 0.1125 BFGS: 9 16:29:13 -111.474205 0.1201 BFGS: 10 16:29:13 -111.476263 0.1290 BFGS: 11 16:29:13 -111.479496 0.1417 BFGS: 12 16:29:13 -111.483140 0.1338 BFGS: 13 16:29:13 -111.485279 0.0607 BFGS: 14 16:29:13 -111.485627 0.0121 BFGS: 15 16:29:13 -111.485655 0.0065 BFGS: 16 16:29:13 -111.485657 0.0056 BFGS: 17 16:29:13 -111.485659 0.0053 BFGS: 18 16:29:13 -111.485663 0.0044 BFGS: 19 16:29:13 -111.485667 0.0024 BFGS: 20 16:29:13 -111.485669 0.0006 BFGS: 21 16:29:14 -111.485669 0.0002 BFGS: 22 16:29:14 -111.485669 0.0000 BFGS: 23 16:29:14 -111.485669 0.0000 BFGS: 24 16:29:14 -111.485669 0.0000 BFGS: 25 16:29:14 -111.485669 0.0000 Minimization converged after 25 steps. Maximum force component: 8.873793481639183e-11 eV/Angstrom Maximum stress component: 1.048877372517559e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.1553833 ] [0.75 0.75 0.1553833 ] [0.75 0.25 0.8446167 ] [0.25 0.75 0.8446167 ] [0.75 0.75 0.8446167 ] [0.25 0.25 0.8446167 ] [0.25 0.75 0.1553833 ] [0.75 0.25 0.1553833 ] [1. 0.85174509 0.68723134] [1. 0.14825491 0.68723134] [1. 0.85174509 0.31276866] [1. 0.14825491 0.31276866] [0.5 0.35174509 0.68723134] [0.5 0.64825491 0.68723134] [0.5 0.35174509 0.31276866] [0.5 0.64825491 0.31276866]] cellpar = Cell([[4.8653784468126675, -6.667382730996398e-37, 0.0], [1.8745617720141003e-36, 5.458337746861262, 0.0], [0.0, 0.0, 4.256515279450939]]) forces = [[ 6.93172733e-68 2.01837621e-31 -8.87379348e-11] [ 2.31057578e-68 6.72792071e-32 -8.87379348e-11] [-4.72267053e-31 -1.34558414e-31 8.87379348e-11] [-9.24230310e-68 -2.69116828e-31 8.87379348e-11] [ 0.00000000e+00 0.00000000e+00 8.87379348e-11] [ 1.49926049e-31 -2.69116828e-31 8.87379348e-11] [ 2.39881678e-31 -3.28727349e-68 -8.87379348e-11] [-4.79763356e-31 6.57454697e-68 -8.87379348e-11] [ 2.39881678e-31 8.64595478e-11 9.27028981e-12] [-2.96928792e-47 -8.64595478e-11 9.27028981e-12] [ 2.39881678e-31 8.64595478e-11 -9.27028981e-12] [-2.39881678e-31 -8.64595478e-11 -9.27028981e-12] [ 2.17392771e-31 8.64595478e-11 9.27028981e-12] [ 2.99852097e-32 -8.64595478e-11 9.27028981e-12] [ 2.39881678e-31 8.64595478e-11 -9.27028981e-12] [-3.07348400e-31 -8.64595478e-11 -9.27028981e-12]] stress = [-3.84395092e-12 -4.73634041e-11 1.04887737e-10 0.00000000e+00 0.00000000e+00 3.71307238e-33] energy per atom = -6.967854314421123 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:29:19 -109.400511 5.4196 BFGS: 1 16:29:19 -111.062127 1.2254 BFGS: 2 16:29:19 -111.133502 1.2625 BFGS: 3 16:29:19 -111.233210 1.2223 BFGS: 4 16:29:19 -111.300834 1.1213 BFGS: 5 16:29:19 -111.361364 0.9932 BFGS: 6 16:29:19 -111.418915 0.8494 BFGS: 7 16:29:19 -111.473618 0.6941 BFGS: 8 16:29:19 -111.524398 0.5908 BFGS: 9 16:29:19 -111.569601 0.5206 BFGS: 10 16:29:19 -111.607155 0.4404 BFGS: 11 16:29:19 -111.634478 0.3473 BFGS: 12 16:29:19 -111.647682 0.2375 BFGS: 13 16:29:19 -111.649864 0.2316 BFGS: 14 16:29:19 -111.657071 0.1803 BFGS: 15 16:29:19 -111.660760 0.1592 BFGS: 16 16:29:19 -111.670093 0.1418 BFGS: 17 16:29:19 -111.676584 0.1018 BFGS: 18 16:29:19 -111.679821 0.0331 BFGS: 19 16:29:19 -111.680157 0.0235 BFGS: 20 16:29:19 -111.680205 0.0288 BFGS: 21 16:29:20 -111.680221 0.0294 BFGS: 22 16:29:20 -111.680309 0.0314 BFGS: 23 16:29:20 -111.680492 0.0339 BFGS: 24 16:29:20 -111.681030 0.0459 BFGS: 25 16:29:20 -111.681928 0.0676 BFGS: 26 16:29:20 -111.682920 0.0826 BFGS: 27 16:29:20 -111.683996 0.0945 BFGS: 28 16:29:20 -111.685129 0.1049 BFGS: 29 16:29:20 -111.686292 0.1147 BFGS: 30 16:29:20 -111.687442 0.1249 BFGS: 31 16:29:20 -111.688440 0.1365 BFGS: 32 16:29:20 -111.692070 0.1034 BFGS: 33 16:29:20 -111.695051 0.0649 BFGS: 34 16:29:20 -111.697705 0.0393 BFGS: 35 16:29:20 -111.699911 0.0265 BFGS: 36 16:29:20 -111.701983 0.0388 BFGS: 37 16:29:20 -111.704017 0.0484 BFGS: 38 16:29:20 -111.706050 0.0566 BFGS: 39 16:29:20 -111.708243 0.0510 BFGS: 40 16:29:20 -111.710407 0.0481 BFGS: 41 16:29:20 -111.712460 0.0390 BFGS: 42 16:29:20 -111.714893 0.0464 BFGS: 43 16:29:20 -111.717232 0.0493 BFGS: 44 16:29:20 -111.719570 0.0522 BFGS: 45 16:29:21 -111.721630 0.0351 BFGS: 46 16:29:21 -111.723953 0.0409 BFGS: 47 16:29:21 -111.726167 0.0522 BFGS: 48 16:29:21 -111.729212 0.0482 BFGS: 49 16:29:21 -111.731742 0.0537 BFGS: 50 16:29:21 -111.734174 0.0546 BFGS: 51 16:29:21 -111.736445 0.0533 BFGS: 52 16:29:21 -111.738579 0.0510 BFGS: 53 16:29:21 -111.740603 0.0484 BFGS: 54 16:29:21 -111.742546 0.0459 BFGS: 55 16:29:21 -111.744437 0.0437 BFGS: 56 16:29:21 -111.746308 0.0418 BFGS: 57 16:29:21 -111.748192 0.0403 BFGS: 58 16:29:21 -111.750127 0.0392 BFGS: 59 16:29:21 -111.752149 0.0386 BFGS: 60 16:29:21 -111.754291 0.0385 BFGS: 61 16:29:21 -111.756581 0.0389 BFGS: 62 16:29:21 -111.759044 0.0398 BFGS: 63 16:29:21 -111.761697 0.0410 BFGS: 64 16:29:21 -111.764454 0.0405 BFGS: 65 16:29:21 -111.767234 0.0394 BFGS: 66 16:29:21 -111.770041 0.0379 BFGS: 67 16:29:22 -111.772851 0.0359 BFGS: 68 16:29:22 -111.775624 0.0332 BFGS: 69 16:29:22 -111.778356 0.0306 BFGS: 70 16:29:22 -111.781071 0.0281 BFGS: 71 16:29:22 -111.783794 0.0287 BFGS: 72 16:29:22 -111.786551 0.0305 BFGS: 73 16:29:22 -111.789371 0.0321 BFGS: 74 16:29:22 -111.792279 0.0335 BFGS: 75 16:29:22 -111.795299 0.0348 BFGS: 76 16:29:22 -111.798451 0.0359 BFGS: 77 16:29:22 -111.801751 0.0369 BFGS: 78 16:29:22 -111.805209 0.0377 BFGS: 79 16:29:22 -111.808826 0.0385 BFGS: 80 16:29:22 -111.812593 0.0394 BFGS: 81 16:29:22 -111.816490 0.0403 BFGS: 82 16:29:22 -111.820480 0.0413 BFGS: 83 16:29:22 -111.824508 0.0426 BFGS: 84 16:29:22 -111.828516 0.0442 BFGS: 85 16:29:22 -111.832490 0.0457 BFGS: 86 16:29:22 -111.836423 0.0472 BFGS: 87 16:29:22 -111.840263 0.0480 BFGS: 88 16:29:22 -111.843866 0.0479 BFGS: 89 16:29:23 -111.847236 0.0473 BFGS: 90 16:29:23 -111.850385 0.0464 BFGS: 91 16:29:23 -111.853329 0.0454 BFGS: 92 16:29:23 -111.856082 0.0443 BFGS: 93 16:29:23 -111.858661 0.0432 BFGS: 94 16:29:23 -111.861079 0.0423 BFGS: 95 16:29:23 -111.863352 0.0414 BFGS: 96 16:29:23 -111.865489 0.0406 BFGS: 97 16:29:23 -111.867501 0.0399 BFGS: 98 16:29:23 -111.869389 0.0392 BFGS: 99 16:29:23 -111.871155 0.0385 BFGS: 100 16:29:23 -111.872788 0.0375 BFGS: 101 16:29:23 -111.874275 0.0362 BFGS: 102 16:29:23 -111.875589 0.0341 BFGS: 103 16:29:23 -111.876694 0.0310 BFGS: 104 16:29:23 -111.877534 0.0300 BFGS: 105 16:29:23 -111.877917 0.0251 BFGS: 106 16:29:23 -111.877988 0.0137 BFGS: 107 16:29:23 -111.878025 0.0044 BFGS: 108 16:29:24 -111.878027 0.0026 BFGS: 109 16:29:24 -111.878029 0.0002 BFGS: 110 16:29:24 -111.878029 0.0000 BFGS: 111 16:29:24 -111.878029 0.0000 BFGS: 112 16:29:24 -111.878029 0.0000 BFGS: 113 16:29:24 -111.878029 0.0000 BFGS: 114 16:29:24 -111.878029 0.0000 BFGS: 115 16:29:24 -111.878029 0.0000 Minimization converged after 115 steps. Maximum force component: 1.7311603647737615e-09 eV/Angstrom Maximum stress component: 1.458780597723492e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.44261842e-01] [7.50000000e-01 7.50000000e-01 1.44261842e-01] [7.50000000e-01 2.50000000e-01 8.55738158e-01] [2.50000000e-01 7.50000000e-01 8.55738158e-01] [7.50000000e-01 7.50000000e-01 8.55738158e-01] [2.50000000e-01 2.50000000e-01 8.55738158e-01] [2.50000000e-01 7.50000000e-01 1.44261842e-01] [7.50000000e-01 2.50000000e-01 1.44261842e-01] [9.03851199e-17 1.35904660e-01 7.49957999e-01] [9.03851199e-17 8.64095340e-01 7.49957999e-01] [9.03851199e-17 1.35904660e-01 2.50042001e-01] [9.03851199e-17 8.64095340e-01 2.50042001e-01] [5.00000000e-01 6.35904660e-01 7.49957999e-01] [5.00000000e-01 3.64095340e-01 7.49957999e-01] [5.00000000e-01 6.35904660e-01 2.50042001e-01] [5.00000000e-01 3.64095340e-01 2.50042001e-01]] cellpar = Cell([[4.777830528937105, 1.1935432478150742e-36, 0.0], [-3.5868187833000066e-37, 5.285884915709345, 0.0], [0.0, 0.0, 5.029701949655917]]) forces = [[-3.76904372e-30 -9.41539607e-67 1.73116036e-09] [-7.06695697e-30 -1.76538676e-66 1.73116036e-09] [ 9.18704406e-30 -1.30307124e-31 -1.73116036e-09] [-1.88452186e-30 2.60614247e-31 -1.73116036e-09] [ 2.35565232e-30 5.88462254e-67 -1.73116036e-09] [ 1.13071311e-29 2.82461882e-66 -1.73116036e-09] [-5.65356557e-30 -1.69399261e-30 1.73116036e-09] [-8.42145705e-30 -2.93191028e-31 1.73116036e-09] [-3.76904372e-30 -2.18382937e-10 -7.32625012e-10] [ 2.82678279e-30 2.18382937e-10 -7.32625012e-10] [-1.88452186e-30 -2.18382937e-10 7.32625012e-10] [-1.48187112e-47 2.18382937e-10 7.32625012e-10] [-9.42260929e-31 -2.18382937e-10 -7.32625012e-10] [ 3.76904372e-30 2.18382937e-10 -7.32625012e-10] [-1.88452186e-30 -2.18382937e-10 7.32625012e-10] [-1.48187112e-47 2.18382937e-10 7.32625012e-10]] stress = [-8.77933555e-11 2.04071077e-11 -1.45878060e-10 0.00000000e+00 0.00000000e+00 1.56178768e-32] energy per atom = -6.992376781931709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1