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 09:44:48 -108.420816 7.971206 BFGS: 1 09:44:48 -110.780482 3.704215 BFGS: 2 09:44:48 -111.653270 1.642087 BFGS: 3 09:44:48 -111.989463 1.532240 BFGS: 4 09:44:48 -112.264140 2.054973 BFGS: 5 09:44:48 -112.561254 2.334915 BFGS: 6 09:44:48 -112.858235 2.452671 BFGS: 7 09:44:48 -113.156409 2.458585 BFGS: 8 09:44:49 -113.446916 2.297544 BFGS: 9 09:44:49 -113.516698 5.020170 BFGS: 10 09:44:49 -113.893882 2.123341 BFGS: 11 09:44:49 -114.131933 1.593168 BFGS: 12 09:44:49 -114.285818 1.115649 BFGS: 13 09:44:49 -114.391710 1.003567 BFGS: 14 09:44:49 -114.462190 0.915475 BFGS: 15 09:44:49 -114.512706 0.838548 BFGS: 16 09:44:49 -114.552419 0.770927 BFGS: 17 09:44:49 -114.587098 0.711648 BFGS: 18 09:44:49 -114.618648 0.661382 BFGS: 19 09:44:49 -114.649191 0.598763 BFGS: 20 09:44:49 -114.678335 0.540738 BFGS: 21 09:44:49 -114.706133 0.480052 BFGS: 22 09:44:49 -114.731637 0.422335 BFGS: 23 09:44:49 -114.754714 0.362780 BFGS: 24 09:44:49 -114.775030 0.304813 BFGS: 25 09:44:49 -114.792973 0.284724 BFGS: 26 09:44:49 -114.809362 0.300600 BFGS: 27 09:44:49 -114.826691 0.339835 BFGS: 28 09:44:49 -114.845900 0.392497 BFGS: 29 09:44:49 -114.865342 0.567413 BFGS: 30 09:44:49 -114.886299 0.694608 BFGS: 31 09:44:49 -114.924528 0.657103 BFGS: 32 09:44:49 -114.951842 0.613140 BFGS: 33 09:44:49 -114.975570 0.576788 BFGS: 34 09:44:49 -114.998527 0.545580 BFGS: 35 09:44:49 -115.021397 0.512538 BFGS: 36 09:44:49 -115.044577 0.491640 BFGS: 37 09:44:49 -115.068093 0.576827 BFGS: 38 09:44:49 -115.091845 0.666338 BFGS: 39 09:44:49 -115.115645 0.759236 BFGS: 40 09:44:49 -115.139281 0.911453 BFGS: 41 09:44:49 -115.162566 1.059390 BFGS: 42 09:44:49 -115.185392 1.200107 BFGS: 43 09:44:49 -115.207761 1.332193 BFGS: 44 09:44:49 -115.229806 1.454345 BFGS: 45 09:44:49 -115.251757 1.565767 BFGS: 46 09:44:49 -115.273909 1.665684 BFGS: 47 09:44:49 -115.296546 1.754152 BFGS: 48 09:44:49 -115.319919 1.830914 BFGS: 49 09:44:49 -115.344193 1.896924 BFGS: 50 09:44:49 -115.369485 1.951965 BFGS: 51 09:44:49 -115.395809 1.997855 BFGS: 52 09:44:49 -115.423181 2.033498 BFGS: 53 09:44:49 -115.451504 2.062221 BFGS: 54 09:44:50 -115.480759 2.080376 BFGS: 55 09:44:50 -115.510753 2.095270 BFGS: 56 09:44:50 -115.541515 2.096366 BFGS: 57 09:44:50 -115.572698 2.101593 BFGS: 58 09:44:50 -115.604458 2.085939 BFGS: 59 09:44:50 -115.636384 2.079628 BFGS: 60 09:44:50 -115.668468 2.106291 BFGS: 61 09:44:50 -115.701328 2.100119 BFGS: 62 09:44:50 -115.719920 1.937869 BFGS: 63 09:44:50 -115.780934 2.288844 BFGS: 64 09:44:50 -115.872914 2.490200 BFGS: 65 09:44:50 -115.946278 2.571814 BFGS: 66 09:44:50 -116.007127 2.587398 BFGS: 67 09:44:50 -116.061125 2.584484 BFGS: 68 09:44:50 -116.111776 2.564097 BFGS: 69 09:44:50 -116.159996 2.535455 BFGS: 70 09:44:50 -116.206473 2.498884 BFGS: 71 09:44:50 -116.251415 2.457767 BFGS: 72 09:44:50 -116.295008 2.412869 BFGS: 73 09:44:50 -116.337317 2.365742 BFGS: 74 09:44:50 -116.378410 2.317012 BFGS: 75 09:44:50 -116.418325 2.267446 BFGS: 76 09:44:50 -116.457098 2.217445 BFGS: 77 09:44:50 -116.494760 2.167400 BFGS: 78 09:44:50 -116.531344 2.117548 BFGS: 79 09:44:50 -116.566877 2.068096 BFGS: 80 09:44:50 -116.601390 2.019184 BFGS: 81 09:44:50 -116.634913 1.970928 BFGS: 82 09:44:50 -116.667476 1.923415 BFGS: 83 09:44:50 -116.699115 1.876952 BFGS: 84 09:44:50 -116.729890 1.831741 BFGS: 85 09:44:50 -116.759831 1.786924 BFGS: 86 09:44:50 -116.788937 1.743291 BFGS: 87 09:44:50 -116.817254 1.700383 BFGS: 88 09:44:50 -116.844801 1.658592 BFGS: 89 09:44:50 -116.871615 1.617724 BFGS: 90 09:44:50 -116.897719 1.577939 BFGS: 91 09:44:51 -116.923144 1.539164 BFGS: 92 09:44:51 -116.947916 1.501464 BFGS: 93 09:44:51 -116.972061 1.464812 BFGS: 94 09:44:51 -116.995605 1.429236 BFGS: 95 09:44:51 -117.018571 1.394730 BFGS: 96 09:44:51 -117.040982 1.361310 BFGS: 97 09:44:51 -117.062861 1.328979 BFGS: 98 09:44:51 -117.084230 1.297755 BFGS: 99 09:44:51 -117.105109 1.267652 BFGS: 100 09:44:51 -117.125520 1.238694 BFGS: 101 09:44:51 -117.145484 1.210909 BFGS: 102 09:44:51 -117.165025 1.184333 BFGS: 103 09:44:51 -117.184170 1.159013 BFGS: 104 09:44:51 -117.202948 1.134999 BFGS: 105 09:44:51 -117.221397 1.112340 BFGS: 106 09:44:51 -117.239564 1.091070 BFGS: 107 09:44:51 -117.257514 1.071154 BFGS: 108 09:44:51 -117.275348 1.052310 BFGS: 109 09:44:51 -117.293127 1.031631 BFGS: 110 09:44:51 -117.310915 1.008903 BFGS: 111 09:44:51 -117.328797 0.983676 BFGS: 112 09:44:51 -117.346847 0.956451 BFGS: 113 09:44:51 -117.365145 0.927766 BFGS: 114 09:44:51 -117.383756 0.898653 BFGS: 115 09:44:51 -117.402736 0.870162 BFGS: 116 09:44:51 -117.422119 0.843342 BFGS: 117 09:44:51 -117.441909 0.818905 BFGS: 118 09:44:51 -117.462047 0.796868 BFGS: 119 09:44:51 -117.482287 0.778023 BFGS: 120 09:44:51 -117.501961 0.767494 BFGS: 121 09:44:51 -117.521234 0.725936 BFGS: 122 09:44:51 -117.540184 0.646586 BFGS: 123 09:44:51 -117.558995 0.548015 BFGS: 124 09:44:51 -117.577625 0.454106 BFGS: 125 09:44:51 -117.596078 0.371307 BFGS: 126 09:44:51 -117.614325 0.351738 BFGS: 127 09:44:51 -117.632395 0.345322 BFGS: 128 09:44:51 -117.650275 0.339562 BFGS: 129 09:44:51 -117.667971 0.334242 BFGS: 130 09:44:51 -117.685465 0.329194 BFGS: 131 09:44:51 -117.702748 0.324314 BFGS: 132 09:44:51 -117.719803 0.319523 BFGS: 133 09:44:51 -117.736627 0.316595 BFGS: 134 09:44:51 -117.753212 0.326359 BFGS: 135 09:44:51 -117.769567 0.335703 BFGS: 136 09:44:52 -117.785696 0.344671 BFGS: 137 09:44:52 -117.801617 0.353285 BFGS: 138 09:44:52 -117.817342 0.361585 BFGS: 139 09:44:52 -117.832890 0.369591 BFGS: 140 09:44:52 -117.848276 0.377331 BFGS: 141 09:44:52 -117.863516 0.384815 BFGS: 142 09:44:52 -117.878622 0.392059 BFGS: 143 09:44:52 -117.893605 0.399059 BFGS: 144 09:44:52 -117.908471 0.405821 BFGS: 145 09:44:52 -117.923226 0.412325 BFGS: 146 09:44:52 -117.937868 0.418572 BFGS: 147 09:44:52 -117.952400 0.424529 BFGS: 148 09:44:52 -117.966812 0.430196 BFGS: 149 09:44:52 -117.981107 0.435524 BFGS: 150 09:44:52 -117.995264 0.440523 BFGS: 151 09:44:52 -118.009290 0.445124 BFGS: 152 09:44:52 -118.023152 0.449367 BFGS: 153 09:44:52 -118.036871 0.453135 BFGS: 154 09:44:52 -118.050389 0.456545 BFGS: 155 09:44:52 -118.063768 0.459369 BFGS: 156 09:44:52 -118.076880 0.461916 BFGS: 157 09:44:52 -118.089906 0.463643 BFGS: 158 09:44:52 -118.102524 0.465411 BFGS: 159 09:44:52 -118.115230 0.465787 BFGS: 160 09:44:52 -118.127251 0.466960 BFGS: 161 09:44:52 -118.139574 0.466073 BFGS: 162 09:44:52 -118.151155 0.466119 BFGS: 163 09:44:52 -118.162839 0.464615 BFGS: 164 09:44:52 -118.174043 0.463219 BFGS: 165 09:44:52 -118.185129 0.460896 BFGS: 166 09:44:52 -118.195869 0.458270 BFGS: 167 09:44:52 -118.206404 0.454956 BFGS: 168 09:44:52 -118.216634 0.451209 BFGS: 169 09:44:52 -118.226624 0.446863 BFGS: 170 09:44:52 -118.236322 0.442047 BFGS: 171 09:44:52 -118.245764 0.436672 BFGS: 172 09:44:52 -118.254917 0.430820 BFGS: 173 09:44:52 -118.263804 0.424436 BFGS: 174 09:44:52 -118.272402 0.417581 BFGS: 175 09:44:52 -118.280729 0.410213 BFGS: 176 09:44:52 -118.288766 0.402389 BFGS: 177 09:44:52 -118.296529 0.394067 BFGS: 178 09:44:53 -118.304001 0.385307 BFGS: 179 09:44:53 -118.311198 0.376062 BFGS: 180 09:44:53 -118.318102 0.366403 BFGS: 181 09:44:53 -118.324732 0.356269 BFGS: 182 09:44:53 -118.331067 0.345751 BFGS: 183 09:44:53 -118.337132 0.334757 BFGS: 184 09:44:53 -118.342898 0.323421 BFGS: 185 09:44:53 -118.348401 0.311594 BFGS: 186 09:44:53 -118.353597 0.299489 BFGS: 187 09:44:53 -118.358544 0.286843 BFGS: 188 09:44:53 -118.363172 0.274031 BFGS: 189 09:44:53 -118.367570 0.260559 BFGS: 190 09:44:53 -118.371628 0.247118 BFGS: 191 09:44:53 -118.375483 0.232811 BFGS: 192 09:44:53 -118.378980 0.218783 BFGS: 193 09:44:53 -118.382285 0.203731 BFGS: 194 09:44:53 -118.385244 0.189000 BFGS: 195 09:44:53 -118.387989 0.173355 BFGS: 196 09:44:53 -118.390423 0.157809 BFGS: 197 09:44:53 -118.392618 0.141552 BFGS: 198 09:44:53 -118.394528 0.125176 BFGS: 199 09:44:53 -118.396186 0.108194 BFGS: 200 09:44:53 -118.397574 0.090931 BFGS: 201 09:44:53 -118.398708 0.073038 BFGS: 202 09:44:53 -118.399581 0.056740 BFGS: 203 09:44:54 -118.400204 0.059867 BFGS: 204 09:44:54 -118.400582 0.065038 BFGS: 205 09:44:54 -118.400738 0.064655 BFGS: 206 09:44:54 -118.400847 0.064531 BFGS: 207 09:44:54 -118.401142 0.049972 BFGS: 208 09:44:54 -118.401347 0.040132 BFGS: 209 09:44:54 -118.401435 0.026057 BFGS: 210 09:44:55 -118.401454 0.023741 BFGS: 211 09:44:55 -118.401464 0.021333 BFGS: 212 09:44:55 -118.401494 0.017222 BFGS: 213 09:44:55 -118.401547 0.011528 BFGS: 214 09:44:55 -118.401605 0.009142 BFGS: 215 09:44:56 -118.401634 0.006712 BFGS: 216 09:44:56 -118.401640 0.003380 BFGS: 217 09:44:56 -118.401641 0.003649 BFGS: 218 09:44:56 -118.401642 0.003432 BFGS: 219 09:44:56 -118.401643 0.002168 BFGS: 220 09:44:56 -118.401644 0.000865 BFGS: 221 09:44:57 -118.401644 0.000399 BFGS: 222 09:44:57 -118.401644 0.000187 BFGS: 223 09:44:57 -118.401644 0.000112 BFGS: 224 09:44:57 -118.401644 0.000058 BFGS: 225 09:44:57 -118.401644 0.000029 BFGS: 226 09:44:57 -118.401644 0.000012 BFGS: 227 09:44:57 -118.401644 0.000004 BFGS: 228 09:44:58 -118.401644 0.000001 BFGS: 229 09:44:58 -118.401644 0.000000 BFGS: 230 09:44:58 -118.401644 0.000000 BFGS: 231 09:44:58 -118.401644 0.000000 BFGS: 232 09:44:59 -118.401644 0.000000 Minimization converged after 232 steps. Maximum force component: 5.214094693332949e-09 eV/Angstrom Maximum stress component: 9.976515941388323e-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([[14.74409658169584, 8.722987140067588e-35, 0.0], [-3.7987547950103807e-35, 2.4545953159401876, 0.0], [0.0, 0.0, 4.254617704870117]]) forces = [[-7.97284709e-10 1.93633428e-30 -2.00672623e-09] [ 7.97284709e-10 4.71694161e-45 -2.00672623e-09] [ 7.97284709e-10 -3.87266857e-30 2.00672623e-09] [-7.97284709e-10 -4.71694161e-45 2.00672623e-09] [ 1.90692832e-09 1.12818789e-44 -1.11129709e-09] [-1.90692832e-09 -1.93633428e-30 -1.11129709e-09] [-1.90692832e-09 -1.12818789e-44 1.11129709e-09] [ 1.90692832e-09 3.87266857e-30 1.11129709e-09] [-5.15294405e-09 -1.16180057e-29 5.57126284e-10] [ 5.15294405e-09 -1.16180057e-29 5.57126284e-10] [ 5.15294405e-09 -1.16180057e-29 -5.57126284e-10] [-5.15294405e-09 -1.16180057e-29 -5.57126284e-10] [ 2.01892355e-09 -5.80900285e-30 5.21409469e-09] [-2.01892355e-09 -1.16180057e-29 5.21409469e-09] [-2.01892355e-09 9.68167141e-30 -5.21409469e-09] [ 2.01892355e-09 -1.16180057e-29 -5.21409469e-09]] stress = [ 4.10418610e-12 -5.60116422e-11 -9.97651594e-11 0.00000000e+00 0.00000000e+00 8.75417555e-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.