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 16:24:14 -108.770489 8.204665 BFGS: 1 16:24:14 -111.106127 3.509489 BFGS: 2 16:24:14 -111.966010 1.088154 BFGS: 3 16:24:14 -112.205891 1.196645 BFGS: 4 16:24:14 -112.426625 1.379668 BFGS: 5 16:24:14 -112.679315 1.554017 BFGS: 6 16:24:14 -112.926199 1.685376 BFGS: 7 16:24:14 -113.139763 1.918971 BFGS: 8 16:24:14 -113.299549 2.148261 BFGS: 9 16:24:14 -113.380631 3.037614 BFGS: 10 16:24:14 -113.648583 1.492501 BFGS: 11 16:24:14 -113.783211 1.412787 BFGS: 12 16:24:14 -113.888158 1.345287 BFGS: 13 16:24:14 -113.976302 1.282012 BFGS: 14 16:24:14 -114.056010 1.219542 BFGS: 15 16:24:14 -114.128982 1.159885 BFGS: 16 16:24:14 -114.197649 1.100941 BFGS: 17 16:24:14 -114.261988 1.045440 BFGS: 18 16:24:14 -114.323147 0.991578 BFGS: 19 16:24:14 -114.380736 0.941762 BFGS: 20 16:24:14 -114.435352 0.894769 BFGS: 21 16:24:14 -114.486657 0.852485 BFGS: 22 16:24:14 -114.534979 0.814207 BFGS: 23 16:24:14 -114.580151 0.781292 BFGS: 24 16:24:14 -114.622404 0.753272 BFGS: 25 16:24:14 -114.661739 0.730952 BFGS: 26 16:24:14 -114.698377 0.713825 BFGS: 27 16:24:14 -114.732446 0.702122 BFGS: 28 16:24:14 -114.764188 0.695172 BFGS: 29 16:24:14 -114.793805 0.692737 BFGS: 30 16:24:14 -114.821554 0.694042 BFGS: 31 16:24:14 -114.847672 0.698608 BFGS: 32 16:24:14 -114.872412 0.705712 BFGS: 33 16:24:14 -114.896008 0.714854 BFGS: 34 16:24:14 -114.918687 0.725472 BFGS: 35 16:24:14 -114.940654 0.737171 BFGS: 36 16:24:14 -114.962091 0.749572 BFGS: 37 16:24:14 -114.983155 0.762406 BFGS: 38 16:24:14 -115.003979 0.775437 BFGS: 39 16:24:14 -115.024669 0.788498 BFGS: 40 16:24:14 -115.045309 0.801445 BFGS: 41 16:24:14 -115.065965 0.814173 BFGS: 42 16:24:14 -115.086683 0.826594 BFGS: 43 16:24:14 -115.107496 0.838641 BFGS: 44 16:24:14 -115.128428 0.850257 BFGS: 45 16:24:14 -115.149492 0.861397 BFGS: 46 16:24:14 -115.170694 0.872022 BFGS: 47 16:24:14 -115.192035 0.882105 BFGS: 48 16:24:14 -115.213515 0.891619 BFGS: 49 16:24:14 -115.235128 0.900548 BFGS: 50 16:24:14 -115.256866 0.908876 BFGS: 51 16:24:14 -115.278719 0.918559 BFGS: 52 16:24:14 -115.300653 0.935281 BFGS: 53 16:24:14 -115.322912 0.941054 BFGS: 54 16:24:15 -115.345216 0.950145 BFGS: 55 16:24:15 -115.367798 0.955322 BFGS: 56 16:24:15 -115.390482 0.961582 BFGS: 57 16:24:15 -115.413350 0.966043 BFGS: 58 16:24:15 -115.436324 0.970446 BFGS: 59 16:24:15 -115.459426 0.973836 BFGS: 60 16:24:15 -115.482617 0.976807 BFGS: 61 16:24:15 -115.505898 0.979053 BFGS: 62 16:24:15 -115.529248 0.980790 BFGS: 63 16:24:15 -115.552661 0.981926 BFGS: 64 16:24:15 -115.576122 0.982549 BFGS: 65 16:24:15 -115.599624 0.982638 BFGS: 66 16:24:15 -115.623157 0.982238 BFGS: 67 16:24:15 -115.646712 0.981349 BFGS: 68 16:24:15 -115.670281 0.980001 BFGS: 69 16:24:15 -115.693857 0.978203 BFGS: 70 16:24:15 -115.717432 0.975976 BFGS: 71 16:24:15 -115.741001 0.973332 BFGS: 72 16:24:15 -115.764555 0.970288 BFGS: 73 16:24:15 -115.788089 0.966856 BFGS: 74 16:24:15 -115.811598 0.971391 BFGS: 75 16:24:15 -115.835076 0.982303 BFGS: 76 16:24:15 -115.858517 0.992941 BFGS: 77 16:24:15 -115.881917 1.003327 BFGS: 78 16:24:15 -115.905272 1.013460 BFGS: 79 16:24:15 -115.928577 1.023367 BFGS: 80 16:24:15 -115.951828 1.033048 BFGS: 81 16:24:15 -115.975022 1.042532 BFGS: 82 16:24:15 -115.998156 1.051821 BFGS: 83 16:24:15 -116.021228 1.060951 BFGS: 84 16:24:15 -116.044235 1.069922 BFGS: 85 16:24:15 -116.067179 1.078778 BFGS: 86 16:24:15 -116.090055 1.087518 BFGS: 87 16:24:15 -116.112869 1.096199 BFGS: 88 16:24:15 -116.135620 1.104815 BFGS: 89 16:24:15 -116.158316 1.113442 BFGS: 90 16:24:15 -116.180964 1.122074 BFGS: 91 16:24:15 -116.203591 1.130811 BFGS: 92 16:24:15 -116.226218 1.139602 BFGS: 93 16:24:15 -116.248877 1.148459 BFGS: 94 16:24:15 -116.271586 1.157262 BFGS: 95 16:24:15 -116.294385 1.166077 BFGS: 96 16:24:15 -116.317292 1.174706 BFGS: 97 16:24:15 -116.340364 1.183336 BFGS: 98 16:24:15 -116.363611 1.191586 BFGS: 99 16:24:15 -116.387125 1.199922 BFGS: 100 16:24:15 -116.410889 1.207508 BFGS: 101 16:24:15 -116.435077 1.215572 BFGS: 102 16:24:15 -116.459568 1.221762 BFGS: 103 16:24:15 -116.484887 1.231808 BFGS: 104 16:24:15 -116.510217 1.241821 BFGS: 105 16:24:15 -116.535722 1.251891 BFGS: 106 16:24:15 -116.561567 1.261880 BFGS: 107 16:24:15 -116.587924 1.271611 BFGS: 108 16:24:15 -116.614994 1.280983 BFGS: 109 16:24:15 -116.643010 1.289831 BFGS: 110 16:24:15 -116.672270 1.298062 BFGS: 111 16:24:15 -116.703159 1.305507 BFGS: 112 16:24:15 -116.736224 1.312048 BFGS: 113 16:24:15 -116.772271 1.317461 BFGS: 114 16:24:15 -116.812576 1.321506 BFGS: 115 16:24:15 -116.859230 1.323667 BFGS: 116 16:24:15 -116.915527 1.323019 BFGS: 117 16:24:15 -116.984868 1.317467 BFGS: 118 16:24:15 -117.061584 1.305435 BFGS: 119 16:24:15 -117.129512 1.283217 BFGS: 120 16:24:15 -117.184244 1.248176 BFGS: 121 16:24:15 -117.229017 1.202508 BFGS: 122 16:24:15 -117.267000 1.149787 BFGS: 123 16:24:15 -117.300215 1.093084 BFGS: 124 16:24:16 -117.330118 1.034215 BFGS: 125 16:24:16 -117.357774 0.975156 BFGS: 126 16:24:16 -117.383935 0.916788 BFGS: 127 16:24:16 -117.409069 0.860238 BFGS: 128 16:24:16 -117.433455 0.805714 BFGS: 129 16:24:16 -117.457228 0.753744 BFGS: 130 16:24:16 -117.480582 0.780262 BFGS: 131 16:24:16 -117.503548 0.804500 BFGS: 132 16:24:16 -117.526129 0.823775 BFGS: 133 16:24:16 -117.548336 0.838608 BFGS: 134 16:24:16 -117.570186 0.850109 BFGS: 135 16:24:16 -117.591702 0.858799 BFGS: 136 16:24:16 -117.612910 0.865449 BFGS: 137 16:24:16 -117.633841 0.870490 BFGS: 138 16:24:16 -117.654527 0.874389 BFGS: 139 16:24:16 -117.675000 0.877439 BFGS: 140 16:24:16 -117.695290 0.879840 BFGS: 141 16:24:16 -117.715421 0.881727 BFGS: 142 16:24:16 -117.735413 0.883077 BFGS: 143 16:24:16 -117.755276 0.883875 BFGS: 144 16:24:16 -117.775015 0.883927 BFGS: 145 16:24:16 -117.794623 0.883100 BFGS: 146 16:24:16 -117.814086 0.883962 BFGS: 147 16:24:16 -117.833454 0.884921 BFGS: 148 16:24:16 -117.852726 0.884039 BFGS: 149 16:24:16 -117.871860 0.881586 BFGS: 150 16:24:16 -117.890816 0.877182 BFGS: 151 16:24:16 -117.909553 0.871011 BFGS: 152 16:24:16 -117.928028 0.862740 BFGS: 153 16:24:16 -117.946200 0.852601 BFGS: 154 16:24:16 -117.964027 0.840339 BFGS: 155 16:24:16 -117.981469 0.826241 BFGS: 156 16:24:16 -117.998484 0.810122 BFGS: 157 16:24:16 -118.015036 0.792305 BFGS: 158 16:24:16 -118.031088 0.772646 BFGS: 159 16:24:16 -118.046604 0.751484 BFGS: 160 16:24:16 -118.061554 0.728701 BFGS: 161 16:24:16 -118.075908 0.707807 BFGS: 162 16:24:16 -118.089640 0.691775 BFGS: 163 16:24:16 -118.102729 0.673842 BFGS: 164 16:24:16 -118.115156 0.654351 BFGS: 165 16:24:16 -118.126906 0.633138 BFGS: 166 16:24:16 -118.137968 0.610544 BFGS: 167 16:24:16 -118.148331 0.587017 BFGS: 168 16:24:16 -118.157980 0.563092 BFGS: 169 16:24:16 -118.166916 0.538319 BFGS: 170 16:24:16 -118.175138 0.512830 BFGS: 171 16:24:16 -118.182623 0.485789 BFGS: 172 16:24:16 -118.189133 0.465751 BFGS: 173 16:24:16 -118.194091 0.472515 BFGS: 174 16:24:16 -118.197401 0.483420 BFGS: 175 16:24:16 -118.200301 0.453141 BFGS: 176 16:24:16 -118.212109 0.301240 BFGS: 177 16:24:16 -118.230772 0.445928 BFGS: 178 16:24:16 -118.232284 0.263510 BFGS: 179 16:24:16 -118.237064 0.264318 BFGS: 180 16:24:16 -118.239846 0.263327 BFGS: 181 16:24:16 -118.243234 0.258298 BFGS: 182 16:24:16 -118.254883 0.237588 BFGS: 183 16:24:16 -118.263965 0.479384 BFGS: 184 16:24:16 -118.272449 0.590418 BFGS: 185 16:24:16 -118.280402 0.669670 BFGS: 186 16:24:16 -118.286958 0.748443 BFGS: 187 16:24:16 -118.290893 0.682919 BFGS: 188 16:24:16 -118.297703 0.478852 BFGS: 189 16:24:16 -118.303143 0.358650 BFGS: 190 16:24:16 -118.305846 0.246825 BFGS: 191 16:24:16 -118.308202 0.248856 BFGS: 192 16:24:16 -118.312129 0.258342 BFGS: 193 16:24:16 -118.317661 0.205645 BFGS: 194 16:24:16 -118.322198 0.161971 BFGS: 195 16:24:17 -118.324040 0.082471 BFGS: 196 16:24:17 -118.324355 0.015140 BFGS: 197 16:24:17 -118.324372 0.004329 BFGS: 198 16:24:17 -118.324373 0.001795 BFGS: 199 16:24:17 -118.324374 0.000720 BFGS: 200 16:24:17 -118.324374 0.000377 BFGS: 201 16:24:17 -118.324374 0.000343 BFGS: 202 16:24:17 -118.324374 0.000274 BFGS: 203 16:24:17 -118.324374 0.000328 BFGS: 204 16:24:17 -118.324374 0.000217 BFGS: 205 16:24:17 -118.324374 0.000058 BFGS: 206 16:24:17 -118.324374 0.000006 BFGS: 207 16:24:17 -118.324374 0.000001 BFGS: 208 16:24:17 -118.324374 0.000000 BFGS: 209 16:24:17 -118.324374 0.000000 BFGS: 210 16:24:17 -118.324374 0.000000 BFGS: 211 16:24:17 -118.324374 0.000000 Minimization converged after 211 steps. Maximum force component: 6.726017839908673e-09 eV/Angstrom Maximum stress component: 2.755951377253203e-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 2.74540639e-34 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 3.92200913e-34 3.32842847e-01] [4.99033678e-01 6.27521461e-34 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 0.00000000e+00 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([[13.964531692296926, 2.2402873315645804e-19, -0.12828683728784304], [-1.4543575328128744e-18, 2.455284882382775, 3.1657436567497888e-18], [0.5628288784630875, 4.878688209085137e-18, 4.2206924066191736]]) forces = [[-8.57423597e-10 4.57304567e-29 5.94983073e-11] [ 8.57423597e-10 -4.57758523e-29 -5.94983073e-11] [-8.57423597e-10 4.57304567e-29 5.94983073e-11] [ 8.57423597e-10 -4.57304567e-29 -5.94983073e-11] [-6.48165465e-10 5.35532544e-27 4.66187946e-09] [ 6.48165465e-10 -5.35496228e-27 -4.66187946e-09] [-6.48165465e-10 5.35508333e-27 4.66187946e-09] [ 6.48165465e-10 -5.35496228e-27 -4.66187946e-09] [ 1.19771054e-10 2.91164995e-27 2.52389338e-09] [-1.19771054e-10 -2.91158943e-27 -2.52389338e-09] [ 1.19771054e-10 2.91164995e-27 2.52389338e-09] [-1.19771054e-10 -2.91158943e-27 -2.52389338e-09] [-3.25208637e-09 -7.83730343e-27 -6.72601784e-09] [ 3.25208637e-09 7.83730343e-27 6.72601784e-09] [-3.25208637e-09 -7.83740652e-27 -6.72601784e-09] [ 3.25208637e-09 7.83730343e-27 6.72601784e-09]] stress = [-4.94221035e-11 -7.92157182e-11 -2.75595138e-10 -6.01918892e-29 -1.02307699e-10 -2.76384832e-29] energy per atom = -7.395273353580801 =============================================== 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.