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 16:58:32 -108.420816 7.9712 BFGS: 1 16:58:32 -110.780482 3.7042 BFGS: 2 16:58:32 -111.653270 1.6421 BFGS: 3 16:58:32 -111.989463 1.5322 BFGS: 4 16:58:32 -112.264140 2.0550 BFGS: 5 16:58:32 -112.561254 2.3349 BFGS: 6 16:58:32 -112.858235 2.4527 BFGS: 7 16:58:32 -113.156409 2.4586 BFGS: 8 16:58:32 -113.446916 2.2975 BFGS: 9 16:58:32 -113.516698 5.0202 BFGS: 10 16:58:32 -113.893882 2.1233 BFGS: 11 16:58:32 -114.131933 1.5932 BFGS: 12 16:58:32 -114.285818 1.1156 BFGS: 13 16:58:32 -114.391710 1.0036 BFGS: 14 16:58:32 -114.462190 0.9155 BFGS: 15 16:58:32 -114.512706 0.8385 BFGS: 16 16:58:32 -114.552419 0.7709 BFGS: 17 16:58:32 -114.587098 0.7116 BFGS: 18 16:58:32 -114.618648 0.6614 BFGS: 19 16:58:33 -114.649191 0.5988 BFGS: 20 16:58:33 -114.678335 0.5407 BFGS: 21 16:58:33 -114.706133 0.4801 BFGS: 22 16:58:33 -114.731637 0.4223 BFGS: 23 16:58:33 -114.754714 0.3628 BFGS: 24 16:58:33 -114.775030 0.3048 BFGS: 25 16:58:33 -114.792973 0.2847 BFGS: 26 16:58:33 -114.809362 0.3006 BFGS: 27 16:58:33 -114.826691 0.3398 BFGS: 28 16:58:33 -114.845900 0.3925 BFGS: 29 16:58:33 -114.865342 0.5674 BFGS: 30 16:58:33 -114.886299 0.6946 BFGS: 31 16:58:33 -114.924528 0.6571 BFGS: 32 16:58:33 -114.951842 0.6131 BFGS: 33 16:58:33 -114.975570 0.5768 BFGS: 34 16:58:33 -114.998527 0.5456 BFGS: 35 16:58:33 -115.021397 0.5125 BFGS: 36 16:58:33 -115.044577 0.4916 BFGS: 37 16:58:33 -115.068093 0.5768 BFGS: 38 16:58:33 -115.091845 0.6663 BFGS: 39 16:58:33 -115.115645 0.7592 BFGS: 40 16:58:33 -115.139281 0.9115 BFGS: 41 16:58:33 -115.162566 1.0594 BFGS: 42 16:58:33 -115.185392 1.2001 BFGS: 43 16:58:33 -115.207761 1.3322 BFGS: 44 16:58:33 -115.229806 1.4543 BFGS: 45 16:58:33 -115.251757 1.5658 BFGS: 46 16:58:33 -115.273909 1.6657 BFGS: 47 16:58:33 -115.296546 1.7542 BFGS: 48 16:58:33 -115.319919 1.8309 BFGS: 49 16:58:33 -115.344193 1.8969 BFGS: 50 16:58:33 -115.369485 1.9520 BFGS: 51 16:58:33 -115.395809 1.9979 BFGS: 52 16:58:33 -115.423181 2.0335 BFGS: 53 16:58:33 -115.451504 2.0622 BFGS: 54 16:58:33 -115.480759 2.0804 BFGS: 55 16:58:33 -115.510753 2.0953 BFGS: 56 16:58:33 -115.541515 2.0964 BFGS: 57 16:58:33 -115.572698 2.1016 BFGS: 58 16:58:33 -115.604458 2.0859 BFGS: 59 16:58:33 -115.636384 2.0796 BFGS: 60 16:58:33 -115.668468 2.1063 BFGS: 61 16:58:33 -115.701328 2.1001 BFGS: 62 16:58:33 -115.719920 1.9379 BFGS: 63 16:58:33 -115.780934 2.2888 BFGS: 64 16:58:33 -115.872914 2.4902 BFGS: 65 16:58:33 -115.946278 2.5718 BFGS: 66 16:58:33 -116.007127 2.5874 BFGS: 67 16:58:33 -116.061125 2.5845 BFGS: 68 16:58:33 -116.111776 2.5641 BFGS: 69 16:58:33 -116.159996 2.5355 BFGS: 70 16:58:33 -116.206473 2.4989 BFGS: 71 16:58:33 -116.251415 2.4578 BFGS: 72 16:58:33 -116.295008 2.4129 BFGS: 73 16:58:34 -116.337317 2.3657 BFGS: 74 16:58:34 -116.378410 2.3170 BFGS: 75 16:58:34 -116.418325 2.2674 BFGS: 76 16:58:34 -116.457098 2.2174 BFGS: 77 16:58:34 -116.494760 2.1674 BFGS: 78 16:58:34 -116.531344 2.1175 BFGS: 79 16:58:34 -116.566877 2.0681 BFGS: 80 16:58:34 -116.601390 2.0192 BFGS: 81 16:58:34 -116.634913 1.9709 BFGS: 82 16:58:34 -116.667476 1.9234 BFGS: 83 16:58:34 -116.699115 1.8770 BFGS: 84 16:58:34 -116.729890 1.8317 BFGS: 85 16:58:34 -116.759831 1.7869 BFGS: 86 16:58:34 -116.788937 1.7433 BFGS: 87 16:58:34 -116.817254 1.7004 BFGS: 88 16:58:34 -116.844801 1.6586 BFGS: 89 16:58:34 -116.871615 1.6177 BFGS: 90 16:58:34 -116.897719 1.5779 BFGS: 91 16:58:34 -116.923144 1.5392 BFGS: 92 16:58:34 -116.947916 1.5015 BFGS: 93 16:58:34 -116.972061 1.4648 BFGS: 94 16:58:34 -116.995605 1.4292 BFGS: 95 16:58:34 -117.018571 1.3947 BFGS: 96 16:58:34 -117.040982 1.3613 BFGS: 97 16:58:34 -117.062861 1.3290 BFGS: 98 16:58:34 -117.084230 1.2978 BFGS: 99 16:58:34 -117.105109 1.2677 BFGS: 100 16:58:34 -117.125520 1.2387 BFGS: 101 16:58:34 -117.145484 1.2109 BFGS: 102 16:58:34 -117.165025 1.1843 BFGS: 103 16:58:34 -117.184170 1.1590 BFGS: 104 16:58:34 -117.202948 1.1350 BFGS: 105 16:58:34 -117.221397 1.1123 BFGS: 106 16:58:34 -117.239564 1.0911 BFGS: 107 16:58:34 -117.257514 1.0712 BFGS: 108 16:58:34 -117.275348 1.0523 BFGS: 109 16:58:34 -117.293127 1.0316 BFGS: 110 16:58:34 -117.310915 1.0089 BFGS: 111 16:58:34 -117.328797 0.9837 BFGS: 112 16:58:34 -117.346847 0.9565 BFGS: 113 16:58:34 -117.365145 0.9278 BFGS: 114 16:58:34 -117.383756 0.8987 BFGS: 115 16:58:34 -117.402736 0.8702 BFGS: 116 16:58:34 -117.422119 0.8433 BFGS: 117 16:58:34 -117.441909 0.8189 BFGS: 118 16:58:34 -117.462047 0.7969 BFGS: 119 16:58:34 -117.482287 0.7780 BFGS: 120 16:58:34 -117.501961 0.7675 BFGS: 121 16:58:34 -117.521234 0.7259 BFGS: 122 16:58:34 -117.540184 0.6466 BFGS: 123 16:58:34 -117.558995 0.5480 BFGS: 124 16:58:34 -117.577625 0.4541 BFGS: 125 16:58:34 -117.596078 0.3713 BFGS: 126 16:58:34 -117.614325 0.3517 BFGS: 127 16:58:35 -117.632395 0.3453 BFGS: 128 16:58:35 -117.650275 0.3396 BFGS: 129 16:58:35 -117.667971 0.3342 BFGS: 130 16:58:35 -117.685465 0.3292 BFGS: 131 16:58:35 -117.702748 0.3243 BFGS: 132 16:58:35 -117.719803 0.3195 BFGS: 133 16:58:35 -117.736627 0.3166 BFGS: 134 16:58:35 -117.753212 0.3264 BFGS: 135 16:58:35 -117.769567 0.3357 BFGS: 136 16:58:35 -117.785696 0.3447 BFGS: 137 16:58:35 -117.801617 0.3533 BFGS: 138 16:58:35 -117.817342 0.3616 BFGS: 139 16:58:35 -117.832890 0.3696 BFGS: 140 16:58:35 -117.848276 0.3773 BFGS: 141 16:58:35 -117.863516 0.3848 BFGS: 142 16:58:35 -117.878622 0.3921 BFGS: 143 16:58:35 -117.893605 0.3991 BFGS: 144 16:58:35 -117.908471 0.4058 BFGS: 145 16:58:35 -117.923226 0.4123 BFGS: 146 16:58:35 -117.937868 0.4186 BFGS: 147 16:58:35 -117.952400 0.4245 BFGS: 148 16:58:35 -117.966812 0.4302 BFGS: 149 16:58:35 -117.981107 0.4355 BFGS: 150 16:58:35 -117.995264 0.4405 BFGS: 151 16:58:35 -118.009290 0.4451 BFGS: 152 16:58:35 -118.023152 0.4494 BFGS: 153 16:58:35 -118.036871 0.4531 BFGS: 154 16:58:35 -118.050389 0.4565 BFGS: 155 16:58:35 -118.063768 0.4594 BFGS: 156 16:58:35 -118.076880 0.4619 BFGS: 157 16:58:35 -118.089906 0.4636 BFGS: 158 16:58:35 -118.102524 0.4654 BFGS: 159 16:58:35 -118.115230 0.4658 BFGS: 160 16:58:35 -118.127251 0.4670 BFGS: 161 16:58:35 -118.139574 0.4661 BFGS: 162 16:58:35 -118.151155 0.4661 BFGS: 163 16:58:35 -118.162839 0.4646 BFGS: 164 16:58:35 -118.174043 0.4632 BFGS: 165 16:58:35 -118.185129 0.4609 BFGS: 166 16:58:35 -118.195869 0.4583 BFGS: 167 16:58:35 -118.206404 0.4550 BFGS: 168 16:58:35 -118.216634 0.4512 BFGS: 169 16:58:35 -118.226624 0.4469 BFGS: 170 16:58:35 -118.236322 0.4420 BFGS: 171 16:58:35 -118.245764 0.4367 BFGS: 172 16:58:35 -118.254917 0.4308 BFGS: 173 16:58:35 -118.263804 0.4244 BFGS: 174 16:58:35 -118.272402 0.4176 BFGS: 175 16:58:35 -118.280729 0.4102 BFGS: 176 16:58:35 -118.288766 0.4024 BFGS: 177 16:58:35 -118.296529 0.3941 BFGS: 178 16:58:35 -118.304001 0.3853 BFGS: 179 16:58:35 -118.311198 0.3761 BFGS: 180 16:58:36 -118.318102 0.3664 BFGS: 181 16:58:36 -118.324732 0.3563 BFGS: 182 16:58:36 -118.331067 0.3458 BFGS: 183 16:58:36 -118.337132 0.3348 BFGS: 184 16:58:36 -118.342898 0.3234 BFGS: 185 16:58:36 -118.348401 0.3116 BFGS: 186 16:58:36 -118.353597 0.2995 BFGS: 187 16:58:36 -118.358544 0.2868 BFGS: 188 16:58:36 -118.363172 0.2740 BFGS: 189 16:58:36 -118.367570 0.2606 BFGS: 190 16:58:36 -118.371628 0.2471 BFGS: 191 16:58:36 -118.375483 0.2328 BFGS: 192 16:58:36 -118.378980 0.2188 BFGS: 193 16:58:36 -118.382285 0.2037 BFGS: 194 16:58:36 -118.385244 0.1890 BFGS: 195 16:58:36 -118.387989 0.1734 BFGS: 196 16:58:36 -118.390423 0.1578 BFGS: 197 16:58:36 -118.392618 0.1416 BFGS: 198 16:58:36 -118.394528 0.1252 BFGS: 199 16:58:36 -118.396186 0.1082 BFGS: 200 16:58:36 -118.397574 0.0909 BFGS: 201 16:58:36 -118.398708 0.0730 BFGS: 202 16:58:36 -118.399581 0.0567 BFGS: 203 16:58:36 -118.400204 0.0599 BFGS: 204 16:58:36 -118.400582 0.0650 BFGS: 205 16:58:36 -118.400738 0.0647 BFGS: 206 16:58:36 -118.400847 0.0645 BFGS: 207 16:58:36 -118.401142 0.0500 BFGS: 208 16:58:36 -118.401347 0.0401 BFGS: 209 16:58:36 -118.401435 0.0261 BFGS: 210 16:58:36 -118.401454 0.0237 BFGS: 211 16:58:36 -118.401464 0.0213 BFGS: 212 16:58:36 -118.401494 0.0172 BFGS: 213 16:58:36 -118.401547 0.0115 BFGS: 214 16:58:36 -118.401605 0.0091 BFGS: 215 16:58:36 -118.401634 0.0067 BFGS: 216 16:58:36 -118.401640 0.0034 BFGS: 217 16:58:36 -118.401641 0.0036 BFGS: 218 16:58:36 -118.401642 0.0034 BFGS: 219 16:58:36 -118.401643 0.0022 BFGS: 220 16:58:36 -118.401644 0.0009 BFGS: 221 16:58:36 -118.401644 0.0004 BFGS: 222 16:58:36 -118.401644 0.0002 BFGS: 223 16:58:36 -118.401644 0.0001 BFGS: 224 16:58:36 -118.401644 0.0001 BFGS: 225 16:58:36 -118.401644 0.0000 BFGS: 226 16:58:36 -118.401644 0.0000 BFGS: 227 16:58:36 -118.401644 0.0000 BFGS: 228 16:58:36 -118.401644 0.0000 BFGS: 229 16:58:36 -118.401644 0.0000 BFGS: 230 16:58:36 -118.401644 0.0000 BFGS: 231 16:58:36 -118.401644 0.0000 BFGS: 232 16:58:36 -118.401644 0.0000 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.