element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 22:00:36 -108.770489 8.204665 BFGS: 1 22:00:36 -111.106127 3.509489 BFGS: 2 22:00:36 -111.966010 1.088154 BFGS: 3 22:00:36 -112.205891 1.196645 BFGS: 4 22:00:36 -112.426625 1.379668 BFGS: 5 22:00:37 -112.679315 1.554017 BFGS: 6 22:00:37 -112.926199 1.685376 BFGS: 7 22:00:37 -113.139763 1.918971 BFGS: 8 22:00:37 -113.299549 2.148261 BFGS: 9 22:00:37 -113.380631 3.037614 BFGS: 10 22:00:37 -113.648583 1.492501 BFGS: 11 22:00:37 -113.783211 1.412787 BFGS: 12 22:00:38 -113.888158 1.345287 BFGS: 13 22:00:38 -113.976302 1.282012 BFGS: 14 22:00:38 -114.056010 1.219542 BFGS: 15 22:00:38 -114.128982 1.159885 BFGS: 16 22:00:38 -114.197649 1.100941 BFGS: 17 22:00:38 -114.261988 1.045440 BFGS: 18 22:00:38 -114.323147 0.991578 BFGS: 19 22:00:38 -114.380736 0.941762 BFGS: 20 22:00:39 -114.435352 0.894769 BFGS: 21 22:00:39 -114.486657 0.852485 BFGS: 22 22:00:39 -114.534979 0.814207 BFGS: 23 22:00:39 -114.580151 0.781292 BFGS: 24 22:00:39 -114.622404 0.753272 BFGS: 25 22:00:39 -114.661739 0.730952 BFGS: 26 22:00:39 -114.698377 0.713825 BFGS: 27 22:00:39 -114.732446 0.702122 BFGS: 28 22:00:40 -114.764188 0.695172 BFGS: 29 22:00:40 -114.793805 0.692737 BFGS: 30 22:00:40 -114.821554 0.694042 BFGS: 31 22:00:40 -114.847672 0.698608 BFGS: 32 22:00:40 -114.872412 0.705712 BFGS: 33 22:00:40 -114.896008 0.714854 BFGS: 34 22:00:40 -114.918687 0.725472 BFGS: 35 22:00:40 -114.940654 0.737171 BFGS: 36 22:00:41 -114.962091 0.749572 BFGS: 37 22:00:41 -114.983155 0.762406 BFGS: 38 22:00:41 -115.003979 0.775437 BFGS: 39 22:00:41 -115.024669 0.788498 BFGS: 40 22:00:41 -115.045309 0.801445 BFGS: 41 22:00:41 -115.065965 0.814173 BFGS: 42 22:00:41 -115.086683 0.826594 BFGS: 43 22:00:41 -115.107496 0.838641 BFGS: 44 22:00:42 -115.128428 0.850257 BFGS: 45 22:00:42 -115.149492 0.861397 BFGS: 46 22:00:42 -115.170694 0.872022 BFGS: 47 22:00:42 -115.192035 0.882105 BFGS: 48 22:00:42 -115.213515 0.891619 BFGS: 49 22:00:42 -115.235128 0.900548 BFGS: 50 22:00:42 -115.256866 0.908876 BFGS: 51 22:00:43 -115.278719 0.918559 BFGS: 52 22:00:43 -115.300653 0.935281 BFGS: 53 22:00:43 -115.322912 0.941054 BFGS: 54 22:00:43 -115.345216 0.950145 BFGS: 55 22:00:43 -115.367798 0.955322 BFGS: 56 22:00:43 -115.390482 0.961582 BFGS: 57 22:00:43 -115.413350 0.966043 BFGS: 58 22:00:43 -115.436324 0.970446 BFGS: 59 22:00:44 -115.459426 0.973836 BFGS: 60 22:00:44 -115.482617 0.976807 BFGS: 61 22:00:44 -115.505898 0.979053 BFGS: 62 22:00:44 -115.529248 0.980790 BFGS: 63 22:00:44 -115.552661 0.981926 BFGS: 64 22:00:44 -115.576122 0.982549 BFGS: 65 22:00:44 -115.599624 0.982638 BFGS: 66 22:00:44 -115.623157 0.982238 BFGS: 67 22:00:45 -115.646712 0.981349 BFGS: 68 22:00:45 -115.670281 0.980001 BFGS: 69 22:00:45 -115.693857 0.978203 BFGS: 70 22:00:45 -115.717432 0.975976 BFGS: 71 22:00:45 -115.741001 0.973332 BFGS: 72 22:00:45 -115.764555 0.970288 BFGS: 73 22:00:45 -115.788089 0.966856 BFGS: 74 22:00:45 -115.811598 0.971391 BFGS: 75 22:00:46 -115.835076 0.982303 BFGS: 76 22:00:46 -115.858517 0.992941 BFGS: 77 22:00:46 -115.881917 1.003327 BFGS: 78 22:00:46 -115.905272 1.013460 BFGS: 79 22:00:46 -115.928577 1.023367 BFGS: 80 22:00:46 -115.951828 1.033048 BFGS: 81 22:00:46 -115.975022 1.042532 BFGS: 82 22:00:46 -115.998156 1.051821 BFGS: 83 22:00:47 -116.021228 1.060951 BFGS: 84 22:00:47 -116.044235 1.069922 BFGS: 85 22:00:47 -116.067179 1.078778 BFGS: 86 22:00:47 -116.090055 1.087518 BFGS: 87 22:00:47 -116.112869 1.096199 BFGS: 88 22:00:47 -116.135620 1.104815 BFGS: 89 22:00:47 -116.158316 1.113442 BFGS: 90 22:00:47 -116.180964 1.122074 BFGS: 91 22:00:47 -116.203591 1.130811 BFGS: 92 22:00:48 -116.226218 1.139602 BFGS: 93 22:00:48 -116.248877 1.148459 BFGS: 94 22:00:48 -116.271586 1.157262 BFGS: 95 22:00:48 -116.294385 1.166077 BFGS: 96 22:00:48 -116.317292 1.174706 BFGS: 97 22:00:48 -116.340364 1.183336 BFGS: 98 22:00:48 -116.363611 1.191586 BFGS: 99 22:00:48 -116.387125 1.199922 BFGS: 100 22:00:49 -116.410889 1.207508 BFGS: 101 22:00:49 -116.435077 1.215572 BFGS: 102 22:00:49 -116.459568 1.221762 BFGS: 103 22:00:49 -116.484887 1.231808 BFGS: 104 22:00:49 -116.510217 1.241821 BFGS: 105 22:00:49 -116.535722 1.251891 BFGS: 106 22:00:49 -116.561567 1.261880 BFGS: 107 22:00:49 -116.587924 1.271611 BFGS: 108 22:00:50 -116.614994 1.280983 BFGS: 109 22:00:50 -116.643010 1.289831 BFGS: 110 22:00:50 -116.672270 1.298062 BFGS: 111 22:00:50 -116.703159 1.305507 BFGS: 112 22:00:50 -116.736224 1.312048 BFGS: 113 22:00:50 -116.772271 1.317461 BFGS: 114 22:00:50 -116.812576 1.321506 BFGS: 115 22:00:50 -116.859230 1.323667 BFGS: 116 22:00:51 -116.915527 1.323019 BFGS: 117 22:00:51 -116.984867 1.317467 BFGS: 118 22:00:51 -117.061584 1.305435 BFGS: 119 22:00:51 -117.129512 1.283217 BFGS: 120 22:00:51 -117.184244 1.248176 BFGS: 121 22:00:51 -117.229016 1.202508 BFGS: 122 22:00:51 -117.267000 1.149788 BFGS: 123 22:00:51 -117.300215 1.093085 BFGS: 124 22:00:52 -117.330118 1.034215 BFGS: 125 22:00:52 -117.357774 0.975157 BFGS: 126 22:00:52 -117.383935 0.916788 BFGS: 127 22:00:52 -117.409069 0.860239 BFGS: 128 22:00:52 -117.433455 0.805715 BFGS: 129 22:00:52 -117.457228 0.753745 BFGS: 130 22:00:52 -117.480582 0.780262 BFGS: 131 22:00:52 -117.503548 0.804500 BFGS: 132 22:00:53 -117.526129 0.823776 BFGS: 133 22:00:53 -117.548336 0.838609 BFGS: 134 22:00:53 -117.570186 0.850110 BFGS: 135 22:00:53 -117.591701 0.858799 BFGS: 136 22:00:53 -117.612910 0.865449 BFGS: 137 22:00:53 -117.633841 0.870491 BFGS: 138 22:00:53 -117.654527 0.874390 BFGS: 139 22:00:53 -117.675000 0.877439 BFGS: 140 22:00:54 -117.695290 0.879840 BFGS: 141 22:00:54 -117.715421 0.881727 BFGS: 142 22:00:54 -117.735412 0.883078 BFGS: 143 22:00:54 -117.755276 0.883876 BFGS: 144 22:00:54 -117.775015 0.883927 BFGS: 145 22:00:54 -117.794623 0.883100 BFGS: 146 22:00:54 -117.814086 0.883962 BFGS: 147 22:00:54 -117.833454 0.884921 BFGS: 148 22:00:55 -117.852726 0.884039 BFGS: 149 22:00:55 -117.871860 0.881586 BFGS: 150 22:00:55 -117.890816 0.877182 BFGS: 151 22:00:55 -117.909553 0.871011 BFGS: 152 22:00:55 -117.928028 0.862741 BFGS: 153 22:00:55 -117.946200 0.852601 BFGS: 154 22:00:55 -117.964027 0.840339 BFGS: 155 22:00:55 -117.981469 0.826242 BFGS: 156 22:00:56 -117.998484 0.810123 BFGS: 157 22:00:56 -118.015036 0.792305 BFGS: 158 22:00:56 -118.031088 0.772646 BFGS: 159 22:00:56 -118.046604 0.751484 BFGS: 160 22:00:56 -118.061554 0.728701 BFGS: 161 22:00:56 -118.075908 0.707808 BFGS: 162 22:00:56 -118.089640 0.691775 BFGS: 163 22:00:56 -118.102729 0.673842 BFGS: 164 22:00:57 -118.115156 0.654352 BFGS: 165 22:00:57 -118.126906 0.633139 BFGS: 166 22:00:57 -118.137968 0.610544 BFGS: 167 22:00:57 -118.148331 0.587018 BFGS: 168 22:00:57 -118.157980 0.563093 BFGS: 169 22:00:57 -118.166916 0.538320 BFGS: 170 22:00:57 -118.175138 0.512831 BFGS: 171 22:00:57 -118.182623 0.485791 BFGS: 172 22:00:58 -118.189133 0.465753 BFGS: 173 22:00:58 -118.194091 0.472517 BFGS: 174 22:00:58 -118.197401 0.483422 BFGS: 175 22:00:58 -118.200302 0.453143 BFGS: 176 22:00:58 -118.212109 0.301243 BFGS: 177 22:00:58 -118.230772 0.445929 BFGS: 178 22:00:58 -118.232284 0.263512 BFGS: 179 22:00:58 -118.237064 0.264318 BFGS: 180 22:00:58 -118.239846 0.263327 BFGS: 181 22:00:59 -118.243234 0.258299 BFGS: 182 22:00:59 -118.254883 0.237588 BFGS: 183 22:00:59 -118.263965 0.479384 BFGS: 184 22:00:59 -118.272449 0.590411 BFGS: 185 22:00:59 -118.280402 0.669667 BFGS: 186 22:00:59 -118.286958 0.748443 BFGS: 187 22:00:59 -118.290893 0.682917 BFGS: 188 22:00:59 -118.297703 0.478856 BFGS: 189 22:01:00 -118.303143 0.358649 BFGS: 190 22:01:00 -118.305846 0.246833 BFGS: 191 22:01:00 -118.308202 0.248858 BFGS: 192 22:01:00 -118.312129 0.258336 BFGS: 193 22:01:00 -118.317660 0.205663 BFGS: 194 22:01:00 -118.322198 0.161990 BFGS: 195 22:01:00 -118.324040 0.082467 BFGS: 196 22:01:01 -118.324355 0.015134 BFGS: 197 22:01:01 -118.324372 0.004330 BFGS: 198 22:01:01 -118.324373 0.001794 BFGS: 199 22:01:01 -118.324374 0.000720 BFGS: 200 22:01:01 -118.324374 0.000377 BFGS: 201 22:01:01 -118.324374 0.000343 BFGS: 202 22:01:01 -118.324374 0.000274 BFGS: 203 22:01:01 -118.324374 0.000328 BFGS: 204 22:01:02 -118.324374 0.000217 BFGS: 205 22:01:02 -118.324374 0.000057 BFGS: 206 22:01:02 -118.324374 0.000006 BFGS: 207 22:01:02 -118.324374 0.000001 BFGS: 208 22:01:02 -118.324374 0.000000 BFGS: 209 22:01:02 -118.324374 0.000000 BFGS: 210 22:01:02 -118.324374 0.000000 BFGS: 211 22:01:02 -118.324374 0.000000 Minimization converged after 211 steps. Maximum force component: 6.727040976345356e-09 eV/Angstrom Maximum stress component: 2.7567323412912076e-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 = [[9.99033678e-01 0.00000000e+00 1.67157153e-01] [9.66321587e-04 0.00000000e+00 8.32842847e-01] [4.99033678e-01 5.00000000e-01 1.67157153e-01] [5.00966322e-01 5.00000000e-01 8.32842847e-01] [5.00966322e-01 0.00000000e+00 3.32842847e-01] [4.99033678e-01 0.00000000e+00 6.67157153e-01] [9.66321591e-04 5.00000000e-01 3.32842847e-01] [9.99033678e-01 5.00000000e-01 6.67157153e-01] [2.49033678e-01 0.00000000e+00 9.17157153e-01] [7.50966322e-01 2.94150685e-35 8.28428473e-02] [7.49033678e-01 5.00000000e-01 9.17157153e-01] [2.50966322e-01 5.00000000e-01 8.28428473e-02] [7.49033678e-01 0.00000000e+00 4.17157153e-01] [2.50966322e-01 0.00000000e+00 5.82842847e-01] [2.49033678e-01 5.00000000e-01 4.17157153e-01] [7.50966322e-01 5.00000000e-01 5.82842847e-01]] cellpar = Cell([[13.964531692405709, -7.036909295077114e-19, -0.1282868254481995], [-4.583639588451094e-19, 2.4552848823827764, -1.0198674185081651e-18], [0.5628288748845576, -1.9032405587295006e-18, 4.220692407096305]]) forces = [[-8.56688877e-10 1.88968694e-29 6.25794841e-11] [ 8.56688877e-10 -1.88968694e-29 -6.25794841e-11] [-8.56688877e-10 1.88968694e-29 6.25794841e-11] [ 8.56688877e-10 -1.88968694e-29 -6.25794841e-11] [-6.49471113e-10 -2.03208704e-27 4.65993320e-09] [ 6.49471113e-10 2.03208704e-27 -4.65993320e-09] [-6.49471113e-10 -2.03208704e-27 4.65993320e-09] [ 6.49471113e-10 2.03208704e-27 -4.65993320e-09] [ 1.19931379e-10 -1.12537274e-27 2.52179823e-09] [-1.19931379e-10 1.12537274e-27 -2.52179823e-09] [ 1.19931379e-10 -1.12537274e-27 2.52179823e-09] [-1.19931379e-10 1.12537274e-27 -2.52179823e-09] [-3.25110110e-09 3.16140677e-27 -6.72704098e-09] [ 3.25110110e-09 -3.16116466e-27 6.72704098e-09] [-3.25110110e-09 3.16164888e-27 -6.72704098e-09] [ 3.25110110e-09 -3.16068044e-27 6.72704098e-09]] stress = [-4.94303593e-11 -7.92162751e-11 -2.75673234e-10 -1.89810290e-29 -1.02364697e-10 -8.71221362e-30] energy per atom = -7.3952733535808015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_4i, while relaxed is A_mC4_12_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.