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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 ==== 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 09:46:00 -108.420816 7.971206 BFGS: 1 09:46:00 -110.780482 3.704215 BFGS: 2 09:46:00 -111.653270 1.642087 BFGS: 3 09:46:00 -111.989463 1.532240 BFGS: 4 09:46:00 -112.264140 2.054973 BFGS: 5 09:46:00 -112.561254 2.334915 BFGS: 6 09:46:00 -112.858235 2.452671 BFGS: 7 09:46:00 -113.156409 2.458586 BFGS: 8 09:46:00 -113.446916 2.297544 BFGS: 9 09:46:00 -113.516698 5.020171 BFGS: 10 09:46:01 -113.893882 2.123341 BFGS: 11 09:46:01 -114.131933 1.593168 BFGS: 12 09:46:01 -114.285818 1.115649 BFGS: 13 09:46:01 -114.391710 1.003568 BFGS: 14 09:46:01 -114.462190 0.915475 BFGS: 15 09:46:01 -114.512706 0.838548 BFGS: 16 09:46:01 -114.552419 0.770927 BFGS: 17 09:46:01 -114.587098 0.711648 BFGS: 18 09:46:01 -114.618648 0.661382 BFGS: 19 09:46:01 -114.649191 0.598763 BFGS: 20 09:46:01 -114.678335 0.540738 BFGS: 21 09:46:01 -114.706133 0.480052 BFGS: 22 09:46:01 -114.731637 0.422335 BFGS: 23 09:46:01 -114.754714 0.362780 BFGS: 24 09:46:01 -114.775030 0.304813 BFGS: 25 09:46:01 -114.792973 0.284724 BFGS: 26 09:46:01 -114.809362 0.300600 BFGS: 27 09:46:01 -114.826691 0.339835 BFGS: 28 09:46:01 -114.845900 0.392497 BFGS: 29 09:46:01 -114.865342 0.567413 BFGS: 30 09:46:01 -114.886299 0.694608 BFGS: 31 09:46:01 -114.924528 0.657103 BFGS: 32 09:46:01 -114.951842 0.613140 BFGS: 33 09:46:01 -114.975570 0.576787 BFGS: 34 09:46:01 -114.998527 0.545580 BFGS: 35 09:46:01 -115.021397 0.512538 BFGS: 36 09:46:01 -115.044577 0.491640 BFGS: 37 09:46:01 -115.068093 0.576827 BFGS: 38 09:46:01 -115.091845 0.666338 BFGS: 39 09:46:02 -115.115645 0.759236 BFGS: 40 09:46:02 -115.139281 0.911453 BFGS: 41 09:46:02 -115.162566 1.059390 BFGS: 42 09:46:02 -115.185392 1.200107 BFGS: 43 09:46:02 -115.207761 1.332193 BFGS: 44 09:46:02 -115.229806 1.454345 BFGS: 45 09:46:02 -115.251757 1.565767 BFGS: 46 09:46:02 -115.273909 1.665685 BFGS: 47 09:46:02 -115.296546 1.754152 BFGS: 48 09:46:03 -115.319919 1.830914 BFGS: 49 09:46:03 -115.344193 1.896924 BFGS: 50 09:46:03 -115.369485 1.951965 BFGS: 51 09:46:03 -115.395809 1.997855 BFGS: 52 09:46:03 -115.423181 2.033498 BFGS: 53 09:46:03 -115.451504 2.062221 BFGS: 54 09:46:03 -115.480759 2.080376 BFGS: 55 09:46:04 -115.510753 2.095270 BFGS: 56 09:46:04 -115.541515 2.096366 BFGS: 57 09:46:04 -115.572698 2.101593 BFGS: 58 09:46:04 -115.604458 2.085939 BFGS: 59 09:46:04 -115.636384 2.079629 BFGS: 60 09:46:04 -115.668468 2.106291 BFGS: 61 09:46:04 -115.701328 2.100119 BFGS: 62 09:46:04 -115.719920 1.937870 BFGS: 63 09:46:04 -115.780934 2.288844 BFGS: 64 09:46:04 -115.872914 2.490201 BFGS: 65 09:46:05 -115.946278 2.571814 BFGS: 66 09:46:05 -116.007126 2.587398 BFGS: 67 09:46:05 -116.061125 2.584483 BFGS: 68 09:46:05 -116.111776 2.564097 BFGS: 69 09:46:05 -116.159996 2.535455 BFGS: 70 09:46:05 -116.206472 2.498884 BFGS: 71 09:46:05 -116.251415 2.457767 BFGS: 72 09:46:05 -116.295007 2.412869 BFGS: 73 09:46:05 -116.337317 2.365742 BFGS: 74 09:46:05 -116.378410 2.317012 BFGS: 75 09:46:05 -116.418325 2.267446 BFGS: 76 09:46:05 -116.457098 2.217445 BFGS: 77 09:46:06 -116.494760 2.167400 BFGS: 78 09:46:06 -116.531343 2.117548 BFGS: 79 09:46:06 -116.566877 2.068096 BFGS: 80 09:46:06 -116.601390 2.019184 BFGS: 81 09:46:06 -116.634913 1.970928 BFGS: 82 09:46:07 -116.667476 1.923415 BFGS: 83 09:46:07 -116.699115 1.876953 BFGS: 84 09:46:07 -116.729890 1.831741 BFGS: 85 09:46:07 -116.759831 1.786925 BFGS: 86 09:46:07 -116.788937 1.743291 BFGS: 87 09:46:07 -116.817254 1.700383 BFGS: 88 09:46:07 -116.844801 1.658592 BFGS: 89 09:46:08 -116.871615 1.617724 BFGS: 90 09:46:08 -116.897719 1.577939 BFGS: 91 09:46:08 -116.923144 1.539164 BFGS: 92 09:46:08 -116.947916 1.501464 BFGS: 93 09:46:08 -116.972061 1.464812 BFGS: 94 09:46:08 -116.995605 1.429236 BFGS: 95 09:46:08 -117.018571 1.394730 BFGS: 96 09:46:08 -117.040982 1.361310 BFGS: 97 09:46:08 -117.062862 1.328979 BFGS: 98 09:46:09 -117.084230 1.297755 BFGS: 99 09:46:09 -117.105109 1.267652 BFGS: 100 09:46:09 -117.125520 1.238694 BFGS: 101 09:46:09 -117.145484 1.210909 BFGS: 102 09:46:09 -117.165025 1.184334 BFGS: 103 09:46:09 -117.184170 1.159013 BFGS: 104 09:46:09 -117.202948 1.134999 BFGS: 105 09:46:09 -117.221397 1.112340 BFGS: 106 09:46:09 -117.239564 1.091070 BFGS: 107 09:46:09 -117.257514 1.071154 BFGS: 108 09:46:09 -117.275348 1.052310 BFGS: 109 09:46:09 -117.293127 1.031631 BFGS: 110 09:46:09 -117.310915 1.008903 BFGS: 111 09:46:10 -117.328797 0.983675 BFGS: 112 09:46:10 -117.346847 0.956451 BFGS: 113 09:46:10 -117.365145 0.927767 BFGS: 114 09:46:10 -117.383756 0.898653 BFGS: 115 09:46:10 -117.402736 0.870162 BFGS: 116 09:46:10 -117.422119 0.843342 BFGS: 117 09:46:10 -117.441909 0.818905 BFGS: 118 09:46:11 -117.462048 0.796868 BFGS: 119 09:46:11 -117.482287 0.778024 BFGS: 120 09:46:11 -117.501961 0.767493 BFGS: 121 09:46:11 -117.521234 0.725945 BFGS: 122 09:46:11 -117.540184 0.646604 BFGS: 123 09:46:11 -117.558995 0.548042 BFGS: 124 09:46:11 -117.577625 0.454134 BFGS: 125 09:46:11 -117.596077 0.371335 BFGS: 126 09:46:11 -117.614325 0.351738 BFGS: 127 09:46:11 -117.632394 0.345322 BFGS: 128 09:46:11 -117.650274 0.339561 BFGS: 129 09:46:11 -117.667971 0.334241 BFGS: 130 09:46:11 -117.685464 0.329193 BFGS: 131 09:46:11 -117.702747 0.324312 BFGS: 132 09:46:11 -117.719802 0.319522 BFGS: 133 09:46:11 -117.736626 0.316597 BFGS: 134 09:46:11 -117.753211 0.326361 BFGS: 135 09:46:11 -117.769566 0.335705 BFGS: 136 09:46:11 -117.785696 0.344673 BFGS: 137 09:46:11 -117.801616 0.353287 BFGS: 138 09:46:11 -117.817341 0.361588 BFGS: 139 09:46:11 -117.832890 0.369593 BFGS: 140 09:46:11 -117.848275 0.377334 BFGS: 141 09:46:11 -117.863516 0.384817 BFGS: 142 09:46:12 -117.878622 0.392062 BFGS: 143 09:46:12 -117.893605 0.399061 BFGS: 144 09:46:12 -117.908471 0.405823 BFGS: 145 09:46:12 -117.923226 0.412328 BFGS: 146 09:46:12 -117.937868 0.418575 BFGS: 147 09:46:12 -117.952400 0.424532 BFGS: 148 09:46:12 -117.966812 0.430198 BFGS: 149 09:46:12 -117.981107 0.435526 BFGS: 150 09:46:13 -117.995264 0.440526 BFGS: 151 09:46:13 -118.009290 0.445127 BFGS: 152 09:46:13 -118.023152 0.449369 BFGS: 153 09:46:13 -118.036872 0.453138 BFGS: 154 09:46:13 -118.050389 0.456547 BFGS: 155 09:46:13 -118.063768 0.459371 BFGS: 156 09:46:13 -118.076881 0.461918 BFGS: 157 09:46:13 -118.089906 0.463646 BFGS: 158 09:46:13 -118.102524 0.465412 BFGS: 159 09:46:14 -118.115230 0.465790 BFGS: 160 09:46:14 -118.127251 0.466961 BFGS: 161 09:46:14 -118.139575 0.466072 BFGS: 162 09:46:14 -118.151155 0.466121 BFGS: 163 09:46:14 -118.162839 0.464615 BFGS: 164 09:46:14 -118.174043 0.463220 BFGS: 165 09:46:14 -118.185130 0.460896 BFGS: 166 09:46:15 -118.195869 0.458271 BFGS: 167 09:46:15 -118.206404 0.454957 BFGS: 168 09:46:15 -118.216634 0.451210 BFGS: 169 09:46:15 -118.226624 0.446864 BFGS: 170 09:46:15 -118.236323 0.442048 BFGS: 171 09:46:15 -118.245764 0.436673 BFGS: 172 09:46:15 -118.254917 0.430821 BFGS: 173 09:46:16 -118.263804 0.424437 BFGS: 174 09:46:16 -118.272402 0.417582 BFGS: 175 09:46:16 -118.280729 0.410214 BFGS: 176 09:46:16 -118.288766 0.402390 BFGS: 177 09:46:16 -118.296530 0.394068 BFGS: 178 09:46:16 -118.304001 0.385307 BFGS: 179 09:46:16 -118.311198 0.376063 BFGS: 180 09:46:16 -118.318102 0.366404 BFGS: 181 09:46:17 -118.324732 0.356270 BFGS: 182 09:46:17 -118.331067 0.345751 BFGS: 183 09:46:17 -118.337132 0.334758 BFGS: 184 09:46:17 -118.342898 0.323422 BFGS: 185 09:46:17 -118.348401 0.311595 BFGS: 186 09:46:17 -118.353598 0.299489 BFGS: 187 09:46:17 -118.358544 0.286843 BFGS: 188 09:46:18 -118.363172 0.274030 BFGS: 189 09:46:18 -118.367570 0.260560 BFGS: 190 09:46:18 -118.371628 0.247117 BFGS: 191 09:46:18 -118.375483 0.232811 BFGS: 192 09:46:18 -118.378980 0.218782 BFGS: 193 09:46:18 -118.382285 0.203729 BFGS: 194 09:46:18 -118.385244 0.189000 BFGS: 195 09:46:18 -118.387989 0.173352 BFGS: 196 09:46:19 -118.390423 0.157808 BFGS: 197 09:46:19 -118.392618 0.141550 BFGS: 198 09:46:19 -118.394528 0.125175 BFGS: 199 09:46:19 -118.396186 0.108192 BFGS: 200 09:46:19 -118.397574 0.090930 BFGS: 201 09:46:19 -118.398708 0.073037 BFGS: 202 09:46:19 -118.399581 0.056743 BFGS: 203 09:46:19 -118.400204 0.059866 BFGS: 204 09:46:19 -118.400582 0.065041 BFGS: 205 09:46:20 -118.400738 0.064653 BFGS: 206 09:46:20 -118.400846 0.064533 BFGS: 207 09:46:20 -118.401142 0.049975 BFGS: 208 09:46:20 -118.401347 0.040132 BFGS: 209 09:46:20 -118.401435 0.026056 BFGS: 210 09:46:20 -118.401454 0.023739 BFGS: 211 09:46:20 -118.401464 0.021330 BFGS: 212 09:46:20 -118.401494 0.017222 BFGS: 213 09:46:20 -118.401547 0.011510 BFGS: 214 09:46:20 -118.401605 0.009123 BFGS: 215 09:46:21 -118.401634 0.006715 BFGS: 216 09:46:21 -118.401640 0.003380 BFGS: 217 09:46:21 -118.401641 0.003649 BFGS: 218 09:46:21 -118.401642 0.003431 BFGS: 219 09:46:21 -118.401643 0.002168 BFGS: 220 09:46:21 -118.401644 0.000865 BFGS: 221 09:46:21 -118.401644 0.000399 BFGS: 222 09:46:21 -118.401644 0.000187 BFGS: 223 09:46:21 -118.401644 0.000112 BFGS: 224 09:46:22 -118.401644 0.000058 BFGS: 225 09:46:22 -118.401644 0.000029 BFGS: 226 09:46:22 -118.401644 0.000012 BFGS: 227 09:46:22 -118.401644 0.000004 BFGS: 228 09:46:22 -118.401644 0.000001 BFGS: 229 09:46:22 -118.401644 0.000000 BFGS: 230 09:46:22 -118.401644 0.000000 BFGS: 231 09:46:22 -118.401644 0.000000 BFGS: 232 09:46:23 -118.401644 0.000000 Minimization converged after 232 steps. Maximum force component: 5.215809726830113e-09 eV/Angstrom Maximum stress component: 9.979481980838823e-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([[14.744096581695617, -9.370590961118797e-36, 0.0], [1.1914366887421055e-37, 2.4545953159402116, 0.0], [0.0, 0.0, 4.254617704870163]]) forces = [[-7.97393153e-10 5.06782157e-46 -2.00670812e-09] [ 7.97393153e-10 -5.06782157e-46 -2.00670812e-09] [ 7.97393153e-10 -5.06782157e-46 2.00670812e-09] [-7.97393153e-10 5.06782157e-46 2.00670812e-09] [ 1.90760484e-09 -1.21237572e-45 -1.11084065e-09] [-1.90760484e-09 7.74533713e-30 -1.11084065e-09] [-1.90760484e-09 7.74533713e-30 1.11084065e-09] [ 1.90760484e-09 -1.21237572e-45 1.11084065e-09] [-5.15544258e-09 7.74533713e-30 5.57690160e-10] [ 5.15544258e-09 -3.87266857e-30 5.57690160e-10] [ 5.15544258e-09 -7.74533713e-30 -5.57690160e-10] [-5.15544258e-09 -3.87266857e-30 -5.57690160e-10] [ 2.02027987e-09 3.87266857e-30 5.21580973e-09] [-2.02027987e-09 -3.87266857e-30 5.21580973e-09] [-2.02027987e-09 -3.87266857e-30 -5.21580973e-09] [ 2.02027987e-09 3.87266857e-30 -5.21580973e-09]] stress = [ 4.10514267e-12 -5.60644299e-11 -9.97948198e-11 0.00000000e+00 0.00000000e+00 -8.51456372e-35] energy per atom = -7.4001027333813525 =============================================== 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.