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 09:40:01 -111.110918 2.263812 BFGS: 1 09:40:01 -111.409971 0.393400 BFGS: 2 09:40:01 -111.423360 0.336900 BFGS: 3 09:40:01 -111.429279 0.293063 BFGS: 4 09:40:01 -111.436953 0.246468 BFGS: 5 09:40:01 -111.453518 0.323587 BFGS: 6 09:40:01 -111.467161 0.286434 BFGS: 7 09:40:01 -111.472616 0.094916 BFGS: 8 09:40:01 -111.473628 0.112518 BFGS: 9 09:40:01 -111.474205 0.120051 BFGS: 10 09:40:02 -111.476263 0.128992 BFGS: 11 09:40:02 -111.479496 0.141715 BFGS: 12 09:40:02 -111.483140 0.133798 BFGS: 13 09:40:02 -111.485279 0.060691 BFGS: 14 09:40:02 -111.485627 0.012101 BFGS: 15 09:40:02 -111.485655 0.006465 BFGS: 16 09:40:02 -111.485657 0.005598 BFGS: 17 09:40:02 -111.485659 0.005266 BFGS: 18 09:40:02 -111.485663 0.004386 BFGS: 19 09:40:02 -111.485667 0.002379 BFGS: 20 09:40:02 -111.485669 0.000570 BFGS: 21 09:40:03 -111.485669 0.000228 BFGS: 22 09:40:04 -111.485669 0.000026 BFGS: 23 09:40:04 -111.485669 0.000002 BFGS: 24 09:40:04 -111.485669 0.000000 BFGS: 25 09:40:04 -111.485669 0.000000 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 09:40:11 -109.400511 5.419570 BFGS: 1 09:40:11 -111.062127 1.225428 BFGS: 2 09:40:12 -111.133502 1.262535 BFGS: 3 09:40:12 -111.233210 1.222283 BFGS: 4 09:40:12 -111.300834 1.121257 BFGS: 5 09:40:12 -111.361364 0.993176 BFGS: 6 09:40:12 -111.418915 0.849408 BFGS: 7 09:40:13 -111.473618 0.694109 BFGS: 8 09:40:13 -111.524398 0.590805 BFGS: 9 09:40:13 -111.569601 0.520551 BFGS: 10 09:40:14 -111.607155 0.440426 BFGS: 11 09:40:14 -111.634478 0.347308 BFGS: 12 09:40:14 -111.647682 0.237539 BFGS: 13 09:40:14 -111.649864 0.231615 BFGS: 14 09:40:14 -111.657071 0.180341 BFGS: 15 09:40:15 -111.660760 0.159195 BFGS: 16 09:40:15 -111.670093 0.141844 BFGS: 17 09:40:15 -111.676584 0.101786 BFGS: 18 09:40:15 -111.679821 0.033132 BFGS: 19 09:40:15 -111.680157 0.023519 BFGS: 20 09:40:15 -111.680205 0.028764 BFGS: 21 09:40:15 -111.680221 0.029433 BFGS: 22 09:40:15 -111.680309 0.031429 BFGS: 23 09:40:15 -111.680492 0.033899 BFGS: 24 09:40:16 -111.681030 0.045948 BFGS: 25 09:40:16 -111.681928 0.067601 BFGS: 26 09:40:16 -111.682920 0.082627 BFGS: 27 09:40:16 -111.683996 0.094544 BFGS: 28 09:40:16 -111.685129 0.104941 BFGS: 29 09:40:16 -111.686292 0.114721 BFGS: 30 09:40:16 -111.687442 0.124852 BFGS: 31 09:40:16 -111.688440 0.136461 BFGS: 32 09:40:17 -111.692070 0.103356 BFGS: 33 09:40:17 -111.695051 0.064882 BFGS: 34 09:40:17 -111.697705 0.039271 BFGS: 35 09:40:17 -111.699911 0.026480 BFGS: 36 09:40:17 -111.701983 0.038768 BFGS: 37 09:40:18 -111.704017 0.048430 BFGS: 38 09:40:18 -111.706050 0.056617 BFGS: 39 09:40:18 -111.708243 0.050976 BFGS: 40 09:40:18 -111.710407 0.048067 BFGS: 41 09:40:19 -111.712460 0.038959 BFGS: 42 09:40:19 -111.714893 0.046389 BFGS: 43 09:40:19 -111.717232 0.049253 BFGS: 44 09:40:19 -111.719570 0.052212 BFGS: 45 09:40:19 -111.721630 0.035086 BFGS: 46 09:40:19 -111.723953 0.040874 BFGS: 47 09:40:19 -111.726167 0.052176 BFGS: 48 09:40:19 -111.729212 0.048198 BFGS: 49 09:40:19 -111.731742 0.053698 BFGS: 50 09:40:19 -111.734174 0.054626 BFGS: 51 09:40:19 -111.736445 0.053323 BFGS: 52 09:40:20 -111.738579 0.051044 BFGS: 53 09:40:20 -111.740603 0.048446 BFGS: 54 09:40:20 -111.742546 0.045907 BFGS: 55 09:40:20 -111.744437 0.043654 BFGS: 56 09:40:20 -111.746308 0.041823 BFGS: 57 09:40:20 -111.748192 0.040299 BFGS: 58 09:40:20 -111.750127 0.039208 BFGS: 59 09:40:20 -111.752149 0.038607 BFGS: 60 09:40:20 -111.754291 0.038521 BFGS: 61 09:40:20 -111.756581 0.038945 BFGS: 62 09:40:20 -111.759044 0.039829 BFGS: 63 09:40:20 -111.761697 0.040982 BFGS: 64 09:40:20 -111.764454 0.040460 BFGS: 65 09:40:20 -111.767234 0.039414 BFGS: 66 09:40:20 -111.770041 0.037945 BFGS: 67 09:40:20 -111.772851 0.035869 BFGS: 68 09:40:20 -111.775624 0.033175 BFGS: 69 09:40:20 -111.778356 0.030576 BFGS: 70 09:40:20 -111.781071 0.028143 BFGS: 71 09:40:21 -111.783794 0.028734 BFGS: 72 09:40:21 -111.786551 0.030452 BFGS: 73 09:40:21 -111.789371 0.032066 BFGS: 74 09:40:21 -111.792279 0.033519 BFGS: 75 09:40:21 -111.795299 0.034792 BFGS: 76 09:40:21 -111.798451 0.035895 BFGS: 77 09:40:21 -111.801751 0.036858 BFGS: 78 09:40:21 -111.805209 0.037723 BFGS: 79 09:40:21 -111.808826 0.038541 BFGS: 80 09:40:21 -111.812593 0.039369 BFGS: 81 09:40:21 -111.816490 0.040269 BFGS: 82 09:40:21 -111.820480 0.041310 BFGS: 83 09:40:21 -111.824508 0.042578 BFGS: 84 09:40:21 -111.828516 0.044160 BFGS: 85 09:40:22 -111.832490 0.045727 BFGS: 86 09:40:22 -111.836423 0.047229 BFGS: 87 09:40:22 -111.840263 0.048009 BFGS: 88 09:40:22 -111.843866 0.047932 BFGS: 89 09:40:22 -111.847236 0.047316 BFGS: 90 09:40:22 -111.850385 0.046410 BFGS: 91 09:40:23 -111.853329 0.045368 BFGS: 92 09:40:23 -111.856082 0.044291 BFGS: 93 09:40:23 -111.858661 0.043247 BFGS: 94 09:40:23 -111.861079 0.042276 BFGS: 95 09:40:23 -111.863352 0.041400 BFGS: 96 09:40:23 -111.865489 0.040618 BFGS: 97 09:40:23 -111.867501 0.039906 BFGS: 98 09:40:23 -111.869389 0.039214 BFGS: 99 09:40:23 -111.871155 0.038456 BFGS: 100 09:40:23 -111.872788 0.037503 BFGS: 101 09:40:23 -111.874275 0.036161 BFGS: 102 09:40:24 -111.875589 0.034142 BFGS: 103 09:40:24 -111.876694 0.030997 BFGS: 104 09:40:24 -111.877534 0.029961 BFGS: 105 09:40:24 -111.877917 0.025126 BFGS: 106 09:40:24 -111.877988 0.013713 BFGS: 107 09:40:24 -111.878025 0.004449 BFGS: 108 09:40:24 -111.878027 0.002636 BFGS: 109 09:40:24 -111.878029 0.000170 BFGS: 110 09:40:24 -111.878029 0.000020 BFGS: 111 09:40:24 -111.878029 0.000005 BFGS: 112 09:40:24 -111.878029 0.000003 BFGS: 113 09:40:24 -111.878029 0.000000 BFGS: 114 09:40:24 -111.878029 0.000000 BFGS: 115 09:40:24 -111.878029 0.000000 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