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 16:15:05 -108.770489 8.2047 BFGS: 1 16:15:05 -111.106127 3.5095 BFGS: 2 16:15:05 -111.966010 1.0882 BFGS: 3 16:15:05 -112.205891 1.1966 BFGS: 4 16:15:05 -112.426625 1.3797 BFGS: 5 16:15:05 -112.679315 1.5540 BFGS: 6 16:15:05 -112.926199 1.6854 BFGS: 7 16:15:05 -113.139763 1.9190 BFGS: 8 16:15:05 -113.299549 2.1483 BFGS: 9 16:15:05 -113.380631 3.0376 BFGS: 10 16:15:05 -113.648583 1.4925 BFGS: 11 16:15:05 -113.783211 1.4128 BFGS: 12 16:15:05 -113.888158 1.3453 BFGS: 13 16:15:05 -113.976302 1.2820 BFGS: 14 16:15:05 -114.056010 1.2195 BFGS: 15 16:15:05 -114.128982 1.1599 BFGS: 16 16:15:05 -114.197649 1.1009 BFGS: 17 16:15:05 -114.261988 1.0454 BFGS: 18 16:15:05 -114.323147 0.9916 BFGS: 19 16:15:05 -114.380736 0.9418 BFGS: 20 16:15:05 -114.435352 0.8948 BFGS: 21 16:15:05 -114.486657 0.8525 BFGS: 22 16:15:06 -114.534979 0.8142 BFGS: 23 16:15:06 -114.580151 0.7813 BFGS: 24 16:15:06 -114.622404 0.7533 BFGS: 25 16:15:06 -114.661739 0.7310 BFGS: 26 16:15:06 -114.698377 0.7138 BFGS: 27 16:15:06 -114.732446 0.7021 BFGS: 28 16:15:06 -114.764188 0.6952 BFGS: 29 16:15:06 -114.793805 0.6927 BFGS: 30 16:15:06 -114.821554 0.6940 BFGS: 31 16:15:06 -114.847672 0.6986 BFGS: 32 16:15:06 -114.872412 0.7057 BFGS: 33 16:15:06 -114.896008 0.7149 BFGS: 34 16:15:06 -114.918687 0.7255 BFGS: 35 16:15:06 -114.940654 0.7372 BFGS: 36 16:15:06 -114.962091 0.7496 BFGS: 37 16:15:06 -114.983155 0.7624 BFGS: 38 16:15:06 -115.003979 0.7754 BFGS: 39 16:15:06 -115.024669 0.7885 BFGS: 40 16:15:06 -115.045309 0.8014 BFGS: 41 16:15:06 -115.065965 0.8142 BFGS: 42 16:15:06 -115.086683 0.8266 BFGS: 43 16:15:06 -115.107496 0.8386 BFGS: 44 16:15:06 -115.128428 0.8503 BFGS: 45 16:15:06 -115.149492 0.8614 BFGS: 46 16:15:06 -115.170694 0.8720 BFGS: 47 16:15:06 -115.192035 0.8821 BFGS: 48 16:15:06 -115.213515 0.8916 BFGS: 49 16:15:06 -115.235128 0.9005 BFGS: 50 16:15:06 -115.256866 0.9089 BFGS: 51 16:15:06 -115.278719 0.9186 BFGS: 52 16:15:06 -115.300653 0.9353 BFGS: 53 16:15:06 -115.322912 0.9411 BFGS: 54 16:15:06 -115.345216 0.9501 BFGS: 55 16:15:06 -115.367798 0.9553 BFGS: 56 16:15:06 -115.390482 0.9616 BFGS: 57 16:15:06 -115.413350 0.9660 BFGS: 58 16:15:06 -115.436324 0.9704 BFGS: 59 16:15:06 -115.459426 0.9738 BFGS: 60 16:15:06 -115.482617 0.9768 BFGS: 61 16:15:06 -115.505898 0.9791 BFGS: 62 16:15:06 -115.529248 0.9808 BFGS: 63 16:15:06 -115.552661 0.9819 BFGS: 64 16:15:06 -115.576122 0.9825 BFGS: 65 16:15:06 -115.599624 0.9826 BFGS: 66 16:15:06 -115.623157 0.9822 BFGS: 67 16:15:06 -115.646712 0.9813 BFGS: 68 16:15:06 -115.670281 0.9800 BFGS: 69 16:15:06 -115.693857 0.9782 BFGS: 70 16:15:06 -115.717432 0.9760 BFGS: 71 16:15:06 -115.741001 0.9733 BFGS: 72 16:15:06 -115.764555 0.9703 BFGS: 73 16:15:06 -115.788089 0.9669 BFGS: 74 16:15:06 -115.811598 0.9714 BFGS: 75 16:15:06 -115.835076 0.9823 BFGS: 76 16:15:06 -115.858517 0.9929 BFGS: 77 16:15:06 -115.881917 1.0033 BFGS: 78 16:15:06 -115.905272 1.0135 BFGS: 79 16:15:06 -115.928577 1.0234 BFGS: 80 16:15:06 -115.951828 1.0330 BFGS: 81 16:15:06 -115.975022 1.0425 BFGS: 82 16:15:06 -115.998156 1.0518 BFGS: 83 16:15:06 -116.021228 1.0610 BFGS: 84 16:15:06 -116.044235 1.0699 BFGS: 85 16:15:06 -116.067179 1.0788 BFGS: 86 16:15:06 -116.090055 1.0875 BFGS: 87 16:15:06 -116.112869 1.0962 BFGS: 88 16:15:06 -116.135620 1.1048 BFGS: 89 16:15:06 -116.158316 1.1134 BFGS: 90 16:15:06 -116.180964 1.1221 BFGS: 91 16:15:06 -116.203591 1.1308 BFGS: 92 16:15:06 -116.226218 1.1396 BFGS: 93 16:15:06 -116.248877 1.1485 BFGS: 94 16:15:06 -116.271586 1.1573 BFGS: 95 16:15:06 -116.294385 1.1661 BFGS: 96 16:15:06 -116.317292 1.1747 BFGS: 97 16:15:06 -116.340364 1.1833 BFGS: 98 16:15:06 -116.363611 1.1916 BFGS: 99 16:15:06 -116.387125 1.1999 BFGS: 100 16:15:06 -116.410889 1.2075 BFGS: 101 16:15:06 -116.435077 1.2156 BFGS: 102 16:15:06 -116.459568 1.2218 BFGS: 103 16:15:06 -116.484887 1.2318 BFGS: 104 16:15:06 -116.510217 1.2418 BFGS: 105 16:15:06 -116.535722 1.2519 BFGS: 106 16:15:06 -116.561567 1.2619 BFGS: 107 16:15:06 -116.587924 1.2716 BFGS: 108 16:15:06 -116.614994 1.2810 BFGS: 109 16:15:06 -116.643010 1.2898 BFGS: 110 16:15:06 -116.672270 1.2981 BFGS: 111 16:15:06 -116.703159 1.3055 BFGS: 112 16:15:06 -116.736224 1.3120 BFGS: 113 16:15:06 -116.772271 1.3175 BFGS: 114 16:15:06 -116.812576 1.3215 BFGS: 115 16:15:06 -116.859230 1.3237 BFGS: 116 16:15:06 -116.915527 1.3230 BFGS: 117 16:15:06 -116.984867 1.3175 BFGS: 118 16:15:06 -117.061584 1.3054 BFGS: 119 16:15:06 -117.129512 1.2832 BFGS: 120 16:15:06 -117.184244 1.2482 BFGS: 121 16:15:06 -117.229016 1.2025 BFGS: 122 16:15:06 -117.267000 1.1498 BFGS: 123 16:15:06 -117.300215 1.0931 BFGS: 124 16:15:06 -117.330118 1.0342 BFGS: 125 16:15:06 -117.357774 0.9752 BFGS: 126 16:15:06 -117.383935 0.9168 BFGS: 127 16:15:06 -117.409069 0.8602 BFGS: 128 16:15:06 -117.433455 0.8057 BFGS: 129 16:15:06 -117.457228 0.7537 BFGS: 130 16:15:06 -117.480582 0.7803 BFGS: 131 16:15:06 -117.503548 0.8045 BFGS: 132 16:15:06 -117.526129 0.8238 BFGS: 133 16:15:06 -117.548336 0.8386 BFGS: 134 16:15:06 -117.570186 0.8501 BFGS: 135 16:15:06 -117.591701 0.8588 BFGS: 136 16:15:06 -117.612910 0.8654 BFGS: 137 16:15:06 -117.633841 0.8705 BFGS: 138 16:15:06 -117.654527 0.8744 BFGS: 139 16:15:06 -117.675000 0.8774 BFGS: 140 16:15:06 -117.695290 0.8798 BFGS: 141 16:15:06 -117.715421 0.8817 BFGS: 142 16:15:06 -117.735412 0.8831 BFGS: 143 16:15:06 -117.755276 0.8839 BFGS: 144 16:15:06 -117.775015 0.8839 BFGS: 145 16:15:06 -117.794623 0.8831 BFGS: 146 16:15:06 -117.814086 0.8840 BFGS: 147 16:15:06 -117.833454 0.8849 BFGS: 148 16:15:06 -117.852726 0.8840 BFGS: 149 16:15:06 -117.871860 0.8816 BFGS: 150 16:15:06 -117.890816 0.8772 BFGS: 151 16:15:06 -117.909553 0.8710 BFGS: 152 16:15:06 -117.928028 0.8627 BFGS: 153 16:15:06 -117.946200 0.8526 BFGS: 154 16:15:06 -117.964027 0.8403 BFGS: 155 16:15:06 -117.981469 0.8262 BFGS: 156 16:15:06 -117.998484 0.8101 BFGS: 157 16:15:06 -118.015036 0.7923 BFGS: 158 16:15:06 -118.031088 0.7726 BFGS: 159 16:15:06 -118.046604 0.7515 BFGS: 160 16:15:06 -118.061554 0.7287 BFGS: 161 16:15:06 -118.075908 0.7078 BFGS: 162 16:15:06 -118.089640 0.6918 BFGS: 163 16:15:06 -118.102729 0.6738 BFGS: 164 16:15:06 -118.115156 0.6544 BFGS: 165 16:15:06 -118.126906 0.6331 BFGS: 166 16:15:06 -118.137968 0.6105 BFGS: 167 16:15:07 -118.148331 0.5870 BFGS: 168 16:15:07 -118.157980 0.5631 BFGS: 169 16:15:07 -118.166916 0.5383 BFGS: 170 16:15:07 -118.175138 0.5128 BFGS: 171 16:15:07 -118.182623 0.4858 BFGS: 172 16:15:07 -118.189133 0.4658 BFGS: 173 16:15:07 -118.194091 0.4725 BFGS: 174 16:15:07 -118.197401 0.4834 BFGS: 175 16:15:07 -118.200302 0.4531 BFGS: 176 16:15:07 -118.212109 0.3012 BFGS: 177 16:15:07 -118.230772 0.4459 BFGS: 178 16:15:07 -118.232284 0.2635 BFGS: 179 16:15:07 -118.237064 0.2643 BFGS: 180 16:15:07 -118.239846 0.2633 BFGS: 181 16:15:07 -118.243234 0.2583 BFGS: 182 16:15:07 -118.254883 0.2376 BFGS: 183 16:15:07 -118.263965 0.4794 BFGS: 184 16:15:07 -118.272449 0.5904 BFGS: 185 16:15:07 -118.280402 0.6697 BFGS: 186 16:15:07 -118.286958 0.7484 BFGS: 187 16:15:07 -118.290893 0.6829 BFGS: 188 16:15:07 -118.297703 0.4789 BFGS: 189 16:15:07 -118.303143 0.3586 BFGS: 190 16:15:07 -118.305846 0.2468 BFGS: 191 16:15:07 -118.308202 0.2489 BFGS: 192 16:15:07 -118.312129 0.2583 BFGS: 193 16:15:07 -118.317660 0.2057 BFGS: 194 16:15:07 -118.322198 0.1620 BFGS: 195 16:15:07 -118.324040 0.0825 BFGS: 196 16:15:07 -118.324355 0.0151 BFGS: 197 16:15:07 -118.324372 0.0043 BFGS: 198 16:15:07 -118.324373 0.0018 BFGS: 199 16:15:07 -118.324374 0.0007 BFGS: 200 16:15:07 -118.324374 0.0004 BFGS: 201 16:15:07 -118.324374 0.0003 BFGS: 202 16:15:07 -118.324374 0.0003 BFGS: 203 16:15:07 -118.324374 0.0003 BFGS: 204 16:15:07 -118.324374 0.0002 BFGS: 205 16:15:07 -118.324374 0.0001 BFGS: 206 16:15:07 -118.324374 0.0000 BFGS: 207 16:15:07 -118.324374 0.0000 BFGS: 208 16:15:07 -118.324374 0.0000 BFGS: 209 16:15:07 -118.324374 0.0000 BFGS: 210 16:15:07 -118.324374 0.0000 BFGS: 211 16:15:07 -118.324374 0.0000 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.