element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', '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: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 17:10:20 -108.420816 7.971206 BFGS: 1 17:10:21 -110.780482 3.704215 BFGS: 2 17:10:21 -111.653270 1.642087 BFGS: 3 17:10:21 -111.989463 1.532240 BFGS: 4 17:10:21 -112.264140 2.054973 BFGS: 5 17:10:21 -112.561254 2.334915 BFGS: 6 17:10:22 -112.858235 2.452671 BFGS: 7 17:10:22 -113.156409 2.458585 BFGS: 8 17:10:22 -113.446916 2.297544 BFGS: 9 17:10:22 -113.516698 5.020170 BFGS: 10 17:10:22 -113.893882 2.123341 BFGS: 11 17:10:22 -114.131933 1.593168 BFGS: 12 17:10:23 -114.285818 1.115649 BFGS: 13 17:10:23 -114.391710 1.003567 BFGS: 14 17:10:23 -114.462190 0.915475 BFGS: 15 17:10:24 -114.512706 0.838548 BFGS: 16 17:10:24 -114.552419 0.770927 BFGS: 17 17:10:24 -114.587098 0.711648 BFGS: 18 17:10:24 -114.618648 0.661382 BFGS: 19 17:10:24 -114.649191 0.598763 BFGS: 20 17:10:24 -114.678335 0.540738 BFGS: 21 17:10:25 -114.706133 0.480052 BFGS: 22 17:10:25 -114.731637 0.422335 BFGS: 23 17:10:25 -114.754714 0.362780 BFGS: 24 17:10:25 -114.775030 0.304813 BFGS: 25 17:10:25 -114.792973 0.284724 BFGS: 26 17:10:26 -114.809362 0.300600 BFGS: 27 17:10:26 -114.826691 0.339835 BFGS: 28 17:10:26 -114.845900 0.392497 BFGS: 29 17:10:26 -114.865342 0.567413 BFGS: 30 17:10:26 -114.886299 0.694608 BFGS: 31 17:10:26 -114.924528 0.657103 BFGS: 32 17:10:26 -114.951842 0.613140 BFGS: 33 17:10:26 -114.975570 0.576788 BFGS: 34 17:10:26 -114.998527 0.545580 BFGS: 35 17:10:26 -115.021397 0.512538 BFGS: 36 17:10:26 -115.044577 0.491640 BFGS: 37 17:10:26 -115.068093 0.576827 BFGS: 38 17:10:26 -115.091845 0.666338 BFGS: 39 17:10:26 -115.115645 0.759236 BFGS: 40 17:10:26 -115.139281 0.911453 BFGS: 41 17:10:26 -115.162566 1.059390 BFGS: 42 17:10:27 -115.185392 1.200107 BFGS: 43 17:10:27 -115.207761 1.332193 BFGS: 44 17:10:27 -115.229806 1.454345 BFGS: 45 17:10:27 -115.251757 1.565767 BFGS: 46 17:10:27 -115.273909 1.665684 BFGS: 47 17:10:27 -115.296546 1.754152 BFGS: 48 17:10:28 -115.319919 1.830914 BFGS: 49 17:10:28 -115.344193 1.896924 BFGS: 50 17:10:28 -115.369485 1.951965 BFGS: 51 17:10:28 -115.395809 1.997855 BFGS: 52 17:10:28 -115.423181 2.033498 BFGS: 53 17:10:28 -115.451504 2.062221 BFGS: 54 17:10:29 -115.480759 2.080376 BFGS: 55 17:10:29 -115.510753 2.095270 BFGS: 56 17:10:29 -115.541515 2.096366 BFGS: 57 17:10:29 -115.572698 2.101593 BFGS: 58 17:10:29 -115.604458 2.085939 BFGS: 59 17:10:30 -115.636384 2.079628 BFGS: 60 17:10:30 -115.668468 2.106291 BFGS: 61 17:10:30 -115.701328 2.100119 BFGS: 62 17:10:30 -115.719920 1.937869 BFGS: 63 17:10:31 -115.780934 2.288844 BFGS: 64 17:10:31 -115.872914 2.490200 BFGS: 65 17:10:31 -115.946278 2.571814 BFGS: 66 17:10:31 -116.007127 2.587398 BFGS: 67 17:10:31 -116.061125 2.584484 BFGS: 68 17:10:32 -116.111776 2.564097 BFGS: 69 17:10:32 -116.159996 2.535455 BFGS: 70 17:10:32 -116.206473 2.498884 BFGS: 71 17:10:33 -116.251415 2.457767 BFGS: 72 17:10:33 -116.295008 2.412869 BFGS: 73 17:10:33 -116.337317 2.365742 BFGS: 74 17:10:34 -116.378410 2.317012 BFGS: 75 17:10:34 -116.418325 2.267446 BFGS: 76 17:10:35 -116.457098 2.217445 BFGS: 77 17:10:35 -116.494760 2.167400 BFGS: 78 17:10:35 -116.531344 2.117548 BFGS: 79 17:10:36 -116.566877 2.068096 BFGS: 80 17:10:36 -116.601390 2.019184 BFGS: 81 17:10:36 -116.634913 1.970928 BFGS: 82 17:10:36 -116.667476 1.923415 BFGS: 83 17:10:37 -116.699115 1.876952 BFGS: 84 17:10:37 -116.729890 1.831741 BFGS: 85 17:10:37 -116.759831 1.786924 BFGS: 86 17:10:38 -116.788937 1.743291 BFGS: 87 17:10:38 -116.817254 1.700383 BFGS: 88 17:10:38 -116.844801 1.658592 BFGS: 89 17:10:38 -116.871615 1.617724 BFGS: 90 17:10:39 -116.897719 1.577939 BFGS: 91 17:10:39 -116.923144 1.539164 BFGS: 92 17:10:39 -116.947916 1.501464 BFGS: 93 17:10:39 -116.972061 1.464812 BFGS: 94 17:10:40 -116.995605 1.429236 BFGS: 95 17:10:40 -117.018571 1.394730 BFGS: 96 17:10:40 -117.040982 1.361310 BFGS: 97 17:10:40 -117.062861 1.328979 BFGS: 98 17:10:40 -117.084230 1.297755 BFGS: 99 17:10:40 -117.105109 1.267652 BFGS: 100 17:10:40 -117.125520 1.238694 BFGS: 101 17:10:40 -117.145484 1.210909 BFGS: 102 17:10:40 -117.165025 1.184333 BFGS: 103 17:10:41 -117.184170 1.159013 BFGS: 104 17:10:41 -117.202948 1.134999 BFGS: 105 17:10:41 -117.221397 1.112340 BFGS: 106 17:10:41 -117.239564 1.091070 BFGS: 107 17:10:41 -117.257514 1.071154 BFGS: 108 17:10:41 -117.275348 1.052310 BFGS: 109 17:10:41 -117.293127 1.031631 BFGS: 110 17:10:42 -117.310915 1.008903 BFGS: 111 17:10:42 -117.328797 0.983676 BFGS: 112 17:10:42 -117.346847 0.956451 BFGS: 113 17:10:42 -117.365145 0.927766 BFGS: 114 17:10:42 -117.383756 0.898653 BFGS: 115 17:10:43 -117.402736 0.870162 BFGS: 116 17:10:43 -117.422119 0.843342 BFGS: 117 17:10:43 -117.441909 0.818905 BFGS: 118 17:10:43 -117.462047 0.796868 BFGS: 119 17:10:43 -117.482287 0.778023 BFGS: 120 17:10:43 -117.501961 0.767494 BFGS: 121 17:10:43 -117.521234 0.725936 BFGS: 122 17:10:43 -117.540184 0.646586 BFGS: 123 17:10:44 -117.558995 0.548015 BFGS: 124 17:10:44 -117.577625 0.454106 BFGS: 125 17:10:44 -117.596078 0.371307 BFGS: 126 17:10:44 -117.614325 0.351738 BFGS: 127 17:10:44 -117.632395 0.345322 BFGS: 128 17:10:44 -117.650275 0.339562 BFGS: 129 17:10:44 -117.667971 0.334242 BFGS: 130 17:10:44 -117.685465 0.329194 BFGS: 131 17:10:44 -117.702748 0.324314 BFGS: 132 17:10:44 -117.719803 0.319523 BFGS: 133 17:10:44 -117.736627 0.316595 BFGS: 134 17:10:44 -117.753212 0.326359 BFGS: 135 17:10:44 -117.769567 0.335703 BFGS: 136 17:10:45 -117.785696 0.344671 BFGS: 137 17:10:45 -117.801617 0.353285 BFGS: 138 17:10:45 -117.817342 0.361585 BFGS: 139 17:10:45 -117.832890 0.369591 BFGS: 140 17:10:45 -117.848276 0.377331 BFGS: 141 17:10:45 -117.863516 0.384815 BFGS: 142 17:10:46 -117.878622 0.392059 BFGS: 143 17:10:46 -117.893605 0.399059 BFGS: 144 17:10:46 -117.908471 0.405821 BFGS: 145 17:10:46 -117.923226 0.412325 BFGS: 146 17:10:46 -117.937868 0.418572 BFGS: 147 17:10:46 -117.952400 0.424529 BFGS: 148 17:10:46 -117.966812 0.430196 BFGS: 149 17:10:46 -117.981107 0.435524 BFGS: 150 17:10:46 -117.995264 0.440523 BFGS: 151 17:10:46 -118.009290 0.445124 BFGS: 152 17:10:46 -118.023152 0.449367 BFGS: 153 17:10:46 -118.036871 0.453135 BFGS: 154 17:10:47 -118.050389 0.456545 BFGS: 155 17:10:47 -118.063768 0.459369 BFGS: 156 17:10:47 -118.076880 0.461916 BFGS: 157 17:10:47 -118.089906 0.463643 BFGS: 158 17:10:47 -118.102524 0.465411 BFGS: 159 17:10:47 -118.115230 0.465787 BFGS: 160 17:10:47 -118.127251 0.466960 BFGS: 161 17:10:47 -118.139574 0.466073 BFGS: 162 17:10:47 -118.151155 0.466119 BFGS: 163 17:10:47 -118.162839 0.464615 BFGS: 164 17:10:47 -118.174043 0.463219 BFGS: 165 17:10:48 -118.185129 0.460896 BFGS: 166 17:10:48 -118.195869 0.458270 BFGS: 167 17:10:48 -118.206404 0.454956 BFGS: 168 17:10:48 -118.216634 0.451209 BFGS: 169 17:10:48 -118.226624 0.446863 BFGS: 170 17:10:48 -118.236322 0.442047 BFGS: 171 17:10:48 -118.245764 0.436672 BFGS: 172 17:10:48 -118.254917 0.430820 BFGS: 173 17:10:49 -118.263804 0.424436 BFGS: 174 17:10:49 -118.272402 0.417581 BFGS: 175 17:10:49 -118.280729 0.410213 BFGS: 176 17:10:49 -118.288766 0.402389 BFGS: 177 17:10:49 -118.296529 0.394067 BFGS: 178 17:10:49 -118.304001 0.385307 BFGS: 179 17:10:50 -118.311198 0.376062 BFGS: 180 17:10:50 -118.318102 0.366403 BFGS: 181 17:10:50 -118.324732 0.356269 BFGS: 182 17:10:50 -118.331067 0.345751 BFGS: 183 17:10:50 -118.337132 0.334757 BFGS: 184 17:10:50 -118.342898 0.323421 BFGS: 185 17:10:50 -118.348401 0.311594 BFGS: 186 17:10:50 -118.353597 0.299489 BFGS: 187 17:10:50 -118.358544 0.286843 BFGS: 188 17:10:50 -118.363172 0.274031 BFGS: 189 17:10:51 -118.367570 0.260559 BFGS: 190 17:10:51 -118.371628 0.247118 BFGS: 191 17:10:51 -118.375483 0.232811 BFGS: 192 17:10:51 -118.378980 0.218783 BFGS: 193 17:10:51 -118.382285 0.203731 BFGS: 194 17:10:51 -118.385244 0.189000 BFGS: 195 17:10:51 -118.387989 0.173355 BFGS: 196 17:10:51 -118.390423 0.157809 BFGS: 197 17:10:51 -118.392618 0.141552 BFGS: 198 17:10:51 -118.394528 0.125176 BFGS: 199 17:10:51 -118.396186 0.108194 BFGS: 200 17:10:51 -118.397574 0.090931 BFGS: 201 17:10:52 -118.398708 0.073038 BFGS: 202 17:10:52 -118.399581 0.056740 BFGS: 203 17:10:52 -118.400204 0.059867 BFGS: 204 17:10:52 -118.400582 0.065038 BFGS: 205 17:10:52 -118.400738 0.064655 BFGS: 206 17:10:52 -118.400847 0.064531 BFGS: 207 17:10:52 -118.401142 0.049972 BFGS: 208 17:10:52 -118.401347 0.040132 BFGS: 209 17:10:53 -118.401435 0.026057 BFGS: 210 17:10:53 -118.401454 0.023741 BFGS: 211 17:10:53 -118.401464 0.021333 BFGS: 212 17:10:53 -118.401494 0.017222 BFGS: 213 17:10:53 -118.401547 0.011528 BFGS: 214 17:10:53 -118.401605 0.009142 BFGS: 215 17:10:53 -118.401634 0.006712 BFGS: 216 17:10:53 -118.401640 0.003380 BFGS: 217 17:10:53 -118.401641 0.003649 BFGS: 218 17:10:53 -118.401642 0.003432 BFGS: 219 17:10:54 -118.401643 0.002168 BFGS: 220 17:10:54 -118.401644 0.000865 BFGS: 221 17:10:54 -118.401644 0.000399 BFGS: 222 17:10:54 -118.401644 0.000187 BFGS: 223 17:10:54 -118.401644 0.000112 BFGS: 224 17:10:54 -118.401644 0.000058 BFGS: 225 17:10:54 -118.401644 0.000029 BFGS: 226 17:10:54 -118.401644 0.000012 BFGS: 227 17:10:54 -118.401644 0.000004 BFGS: 228 17:10:54 -118.401644 0.000001 BFGS: 229 17:10:54 -118.401644 0.000000 BFGS: 230 17:10:55 -118.401644 0.000000 BFGS: 231 17:10:55 -118.401644 0.000000 BFGS: 232 17:10:55 -118.401644 0.000000 Minimization converged after 232 steps. Maximum force component: 5.214111288565082e-09 eV/Angstrom Maximum stress component: 9.976477010431548e-11 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 = [[7.50000000e-01 2.50000000e-01 7.54573706e-02] [7.50000000e-01 7.50000000e-01 5.75457371e-01] [2.50000000e-01 7.50000000e-01 9.24542629e-01] [2.50000000e-01 2.50000000e-01 4.24542629e-01] [2.50000000e-01 2.50000000e-01 7.58046069e-01] [2.50000000e-01 7.50000000e-01 2.58046069e-01] [7.50000000e-01 7.50000000e-01 2.41953931e-01] [7.50000000e-01 2.50000000e-01 7.41953931e-01] [5.00339708e-01 2.50000000e-01 9.16708571e-01] [9.99660292e-01 7.50000000e-01 4.16708571e-01] [4.99660292e-01 7.50000000e-01 8.32914294e-02] [3.39707511e-04 2.50000000e-01 5.83291429e-01] [4.99660293e-01 2.50000000e-01 5.83291429e-01] [3.39707486e-04 7.50000000e-01 8.32914294e-02] [5.00339707e-01 7.50000000e-01 4.16708571e-01] [9.99660293e-01 2.50000000e-01 9.16708571e-01]] cellpar = Cell([[14.744096581695839, -3.5318547656734064e-35, 0.0], [4.982817645769284e-36, 2.4545953159401876, 0.0], [0.0, 0.0, 4.254617704870117]]) forces = [[-7.97305108e-10 -7.74533713e-30 -2.00672873e-09] [ 7.97305108e-10 -1.90989379e-45 -2.00672873e-09] [ 7.97305108e-10 1.54906743e-29 2.00672873e-09] [-7.97305108e-10 1.90989379e-45 2.00672873e-09] [ 1.90694879e-09 -3.87266857e-30 -1.11130025e-09] [-1.90694879e-09 4.56797482e-45 -1.11130025e-09] [-1.90694879e-09 3.87266857e-30 1.11130025e-09] [ 1.90694879e-09 -4.56797482e-45 1.11130025e-09] [-5.15293883e-09 7.74533713e-30 5.57074038e-10] [ 5.15293883e-09 7.74533713e-30 5.57074038e-10] [ 5.15293883e-09 -7.74533713e-30 -5.57074038e-10] [-5.15293883e-09 1.23435380e-44 -5.57074038e-10] [ 2.01892320e-09 -4.83620240e-45 5.21411129e-09] [-2.01892320e-09 3.87266857e-30 5.21411129e-09] [-2.01892320e-09 4.83620240e-45 -5.21411129e-09] [ 2.01892320e-09 -3.87266857e-30 -5.21411129e-09]] stress = [ 4.10415830e-12 -5.60107502e-11 -9.97647701e-11 0.00000000e+00 0.00000000e+00 -1.14827247e-47] energy per atom = -7.400102733381351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP16_62_4c, while relaxed is A_oC16_63_2cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.