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_Lee_2006_FeC__MO_856956178669_002 ==== 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 17:10:49 -108.420816 7.971207 BFGS: 1 17:10:49 -110.780482 3.704214 BFGS: 2 17:10:49 -111.653270 1.642088 BFGS: 3 17:10:49 -111.989462 1.532239 BFGS: 4 17:10:49 -112.264139 2.054975 BFGS: 5 17:10:49 -112.561254 2.334916 BFGS: 6 17:10:49 -112.858235 2.452669 BFGS: 7 17:10:49 -113.156408 2.458584 BFGS: 8 17:10:49 -113.446916 2.297542 BFGS: 9 17:10:49 -113.516698 5.020165 BFGS: 10 17:10:49 -113.893882 2.123339 BFGS: 11 17:10:49 -114.131933 1.593170 BFGS: 12 17:10:49 -114.285818 1.115649 BFGS: 13 17:10:49 -114.391710 1.003568 BFGS: 14 17:10:49 -114.462190 0.915475 BFGS: 15 17:10:49 -114.512706 0.838548 BFGS: 16 17:10:49 -114.552419 0.770927 BFGS: 17 17:10:49 -114.587098 0.711649 BFGS: 18 17:10:50 -114.618648 0.661382 BFGS: 19 17:10:50 -114.649191 0.598763 BFGS: 20 17:10:50 -114.678335 0.540739 BFGS: 21 17:10:50 -114.706133 0.480052 BFGS: 22 17:10:50 -114.731637 0.422335 BFGS: 23 17:10:50 -114.754714 0.362780 BFGS: 24 17:10:50 -114.775030 0.304813 BFGS: 25 17:10:50 -114.792973 0.284722 BFGS: 26 17:10:50 -114.809362 0.300601 BFGS: 27 17:10:50 -114.826691 0.339837 BFGS: 28 17:10:50 -114.845900 0.392493 BFGS: 29 17:10:50 -114.865342 0.567402 BFGS: 30 17:10:50 -114.886299 0.694607 BFGS: 31 17:10:50 -114.924528 0.657098 BFGS: 32 17:10:50 -114.951842 0.613144 BFGS: 33 17:10:50 -114.975570 0.576787 BFGS: 34 17:10:50 -114.998527 0.545581 BFGS: 35 17:10:50 -115.021397 0.512548 BFGS: 36 17:10:50 -115.044576 0.491639 BFGS: 37 17:10:50 -115.068093 0.576827 BFGS: 38 17:10:50 -115.091845 0.666342 BFGS: 39 17:10:50 -115.115644 0.759245 BFGS: 40 17:10:50 -115.139280 0.911546 BFGS: 41 17:10:50 -115.162564 1.059497 BFGS: 42 17:10:50 -115.185389 1.200241 BFGS: 43 17:10:50 -115.207756 1.332338 BFGS: 44 17:10:50 -115.229799 1.454519 BFGS: 45 17:10:50 -115.251748 1.565938 BFGS: 46 17:10:50 -115.273897 1.665891 BFGS: 47 17:10:50 -115.296532 1.754332 BFGS: 48 17:10:50 -115.319903 1.831149 BFGS: 49 17:10:51 -115.344177 1.897092 BFGS: 50 17:10:51 -115.369466 1.952237 BFGS: 51 17:10:51 -115.395792 1.997971 BFGS: 52 17:10:51 -115.423159 2.033847 BFGS: 53 17:10:51 -115.451487 2.062201 BFGS: 54 17:10:51 -115.480735 2.080935 BFGS: 55 17:10:51 -115.510744 2.094891 BFGS: 56 17:10:51 -115.541495 2.097486 BFGS: 57 17:10:51 -115.572724 2.100801 BFGS: 58 17:10:51 -115.604516 2.086760 BFGS: 59 17:10:51 -115.636475 2.081157 BFGS: 60 17:10:51 -115.668591 2.106745 BFGS: 61 17:10:51 -115.701425 2.102821 BFGS: 62 17:10:51 -115.719924 1.938336 BFGS: 63 17:10:51 -115.780875 2.293232 BFGS: 64 17:10:51 -115.872672 2.481386 BFGS: 65 17:10:51 -115.945771 2.568660 BFGS: 66 17:10:52 -116.006879 2.581634 BFGS: 67 17:10:52 -116.060822 2.580343 BFGS: 68 17:10:52 -116.111533 2.559248 BFGS: 69 17:10:52 -116.159738 2.531168 BFGS: 70 17:10:52 -116.206233 2.494389 BFGS: 71 17:10:52 -116.251171 2.453501 BFGS: 72 17:10:52 -116.294770 2.408556 BFGS: 73 17:10:52 -116.337078 2.361540 BFGS: 74 17:10:52 -116.378173 2.312829 BFGS: 75 17:10:52 -116.418087 2.263344 BFGS: 76 17:10:52 -116.456861 2.213390 BFGS: 77 17:10:52 -116.494524 2.163415 BFGS: 78 17:10:53 -116.531109 2.113620 BFGS: 79 17:10:53 -116.566643 2.064232 BFGS: 80 17:10:53 -116.601158 2.015378 BFGS: 81 17:10:53 -116.634683 1.967182 BFGS: 82 17:10:53 -116.667248 1.919726 BFGS: 83 17:10:53 -116.698884 1.873082 BFGS: 84 17:10:53 -116.729626 1.827552 BFGS: 85 17:10:53 -116.759534 1.783325 BFGS: 86 17:10:53 -116.788641 1.739535 BFGS: 87 17:10:53 -116.816945 1.696971 BFGS: 88 17:10:53 -116.844493 1.655136 BFGS: 89 17:10:53 -116.871301 1.614448 BFGS: 90 17:10:54 -116.897405 1.574676 BFGS: 91 17:10:54 -116.922828 1.536005 BFGS: 92 17:10:54 -116.947601 1.498339 BFGS: 93 17:10:54 -116.971747 1.461755 BFGS: 94 17:10:54 -116.995292 1.426218 BFGS: 95 17:10:54 -117.018260 1.391761 BFGS: 96 17:10:54 -117.040675 1.358375 BFGS: 97 17:10:54 -117.062558 1.326081 BFGS: 98 17:10:54 -117.083930 1.294885 BFGS: 99 17:10:54 -117.104813 1.264807 BFGS: 100 17:10:54 -117.125229 1.235868 BFGS: 101 17:10:54 -117.145198 1.208097 BFGS: 102 17:10:54 -117.164745 1.181529 BFGS: 103 17:10:54 -117.183894 1.156211 BFGS: 104 17:10:54 -117.202676 1.132192 BFGS: 105 17:10:54 -117.221129 1.109524 BFGS: 106 17:10:54 -117.239298 1.088240 BFGS: 107 17:10:54 -117.257246 1.068316 BFGS: 108 17:10:54 -117.275070 1.049496 BFGS: 109 17:10:54 -117.292802 1.029020 BFGS: 110 17:10:54 -117.310519 1.006370 BFGS: 111 17:10:54 -117.328314 0.981128 BFGS: 112 17:10:54 -117.346279 0.953770 BFGS: 113 17:10:54 -117.364503 0.924948 BFGS: 114 17:10:55 -117.383061 0.895832 BFGS: 115 17:10:55 -117.402014 0.867576 BFGS: 116 17:10:55 -117.421400 0.841202 BFGS: 117 17:10:55 -117.441231 0.817077 BFGS: 118 17:10:55 -117.461450 0.794712 BFGS: 119 17:10:55 -117.481732 0.775380 BFGS: 120 17:10:55 -117.501035 0.771857 BFGS: 121 17:10:55 -117.520434 0.700576 BFGS: 122 17:10:55 -117.539548 0.602011 BFGS: 123 17:10:55 -117.559031 0.482702 BFGS: 124 17:10:55 -117.578016 0.393028 BFGS: 125 17:10:55 -117.597032 0.359286 BFGS: 126 17:10:55 -117.615513 0.352736 BFGS: 127 17:10:55 -117.633993 0.347146 BFGS: 128 17:10:55 -117.651962 0.341610 BFGS: 129 17:10:55 -117.669897 0.336555 BFGS: 130 17:10:55 -117.687316 0.331309 BFGS: 131 17:10:55 -117.704666 0.326336 BFGS: 132 17:10:56 -117.721508 0.321133 BFGS: 133 17:10:56 -117.738269 0.316138 BFGS: 134 17:10:56 -117.754559 0.320392 BFGS: 135 17:10:56 -117.770786 0.329195 BFGS: 136 17:10:56 -117.786593 0.338182 BFGS: 137 17:10:56 -117.802374 0.346363 BFGS: 138 17:10:56 -117.817784 0.354767 BFGS: 139 17:10:56 -117.833210 0.362449 BFGS: 140 17:10:56 -117.848305 0.370372 BFGS: 141 17:10:56 -117.863450 0.377628 BFGS: 142 17:10:56 -117.878293 0.385114 BFGS: 143 17:10:56 -117.893208 0.391964 BFGS: 144 17:10:56 -117.907838 0.399004 BFGS: 145 17:10:56 -117.922549 0.405422 BFGS: 146 17:10:56 -117.936982 0.411965 BFGS: 147 17:10:56 -117.951488 0.417887 BFGS: 148 17:10:56 -117.965715 0.423854 BFGS: 149 17:10:56 -117.979999 0.429189 BFGS: 150 17:10:56 -117.993993 0.434487 BFGS: 151 17:10:56 -118.008022 0.439129 BFGS: 152 17:10:56 -118.021741 0.443663 BFGS: 153 17:10:56 -118.035475 0.447506 BFGS: 154 17:10:56 -118.048872 0.451189 BFGS: 155 17:10:56 -118.062267 0.454142 BFGS: 156 17:10:56 -118.075294 0.456901 BFGS: 157 17:10:56 -118.088310 0.458890 BFGS: 158 17:10:56 -118.100925 0.460672 BFGS: 159 17:10:56 -118.113523 0.461647 BFGS: 160 17:10:56 -118.125692 0.462413 BFGS: 161 17:10:57 -118.137838 0.462347 BFGS: 162 17:10:57 -118.149539 0.462071 BFGS: 163 17:10:57 -118.161202 0.460957 BFGS: 164 17:10:57 -118.172418 0.459621 BFGS: 165 17:10:57 -118.183572 0.457464 BFGS: 166 17:10:57 -118.194287 0.455062 BFGS: 167 17:10:57 -118.204874 0.451969 BFGS: 168 17:10:57 -118.214960 0.448963 BFGS: 169 17:10:57 -118.224761 0.445654 BFGS: 170 17:10:57 -118.233837 0.442556 BFGS: 171 17:10:57 -118.242205 0.438740 BFGS: 172 17:10:57 -118.248919 0.430368 BFGS: 173 17:10:57 -118.253477 0.444021 BFGS: 174 17:10:57 -118.256876 0.384797 BFGS: 175 17:10:57 -118.270402 0.538226 BFGS: 176 17:10:57 -118.282842 0.628661 BFGS: 177 17:10:57 -118.291349 0.507769 BFGS: 178 17:10:57 -118.296601 0.319868 BFGS: 179 17:10:57 -118.298966 0.113352 BFGS: 180 17:10:57 -118.299226 0.073446 BFGS: 181 17:10:57 -118.299502 0.049579 BFGS: 182 17:10:57 -118.299738 0.036344 BFGS: 183 17:10:57 -118.299984 0.040465 BFGS: 184 17:10:57 -118.300103 0.034620 BFGS: 185 17:10:57 -118.300178 0.024980 BFGS: 186 17:10:57 -118.300217 0.017901 BFGS: 187 17:10:57 -118.300238 0.011567 BFGS: 188 17:10:57 -118.300248 0.008914 BFGS: 189 17:10:57 -118.300255 0.007496 BFGS: 190 17:10:58 -118.300263 0.012476 BFGS: 191 17:10:58 -118.300268 0.011219 BFGS: 192 17:10:58 -118.300270 0.005494 BFGS: 193 17:10:58 -118.300270 0.001468 BFGS: 194 17:10:58 -118.300270 0.000228 BFGS: 195 17:10:58 -118.300270 0.000048 BFGS: 196 17:10:58 -118.300270 0.000009 BFGS: 197 17:10:58 -118.300270 0.000001 BFGS: 198 17:10:58 -118.300270 0.000000 BFGS: 199 17:10:58 -118.300270 0.000000 BFGS: 200 17:10:58 -118.300270 0.000000 Minimization converged after 200 steps. Maximum force component: 6.161251304287462e-09 eV/Angstrom Maximum stress component: 3.411446217770695e-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 = [[7.50000000e-01 2.50000000e-01 7.37832089e-02] [7.50000000e-01 7.50000000e-01 5.73783209e-01] [2.50000000e-01 7.50000000e-01 9.26216791e-01] [2.50000000e-01 2.50000000e-01 4.26216791e-01] [2.50000000e-01 2.50000000e-01 7.59794467e-01] [2.50000000e-01 7.50000000e-01 2.59794467e-01] [7.50000000e-01 7.50000000e-01 2.40205533e-01] [7.50000000e-01 2.50000000e-01 7.40205533e-01] [5.00562322e-01 2.50000000e-01 9.16720241e-01] [9.99437678e-01 7.50000000e-01 4.16720241e-01] [4.99437678e-01 7.50000000e-01 8.32797588e-02] [5.62322163e-04 2.50000000e-01 5.83279759e-01] [4.99437678e-01 2.50000000e-01 5.83279759e-01] [5.62322170e-04 7.50000000e-01 8.32797588e-02] [5.00562322e-01 7.50000000e-01 4.16720241e-01] [9.99437678e-01 2.50000000e-01 9.16720241e-01]] cellpar = Cell([[13.827011071917608, -2.2296518234538094e-35, 0.0], [6.910925774364708e-36, 2.455808727702425, 0.0], [0.0, 0.0, 4.258082024486467]]) forces = [[-4.28242609e-09 -1.16237490e-29 4.46764559e-09] [ 4.28242609e-09 7.74916598e-30 4.46764559e-09] [ 4.28242609e-09 1.16237490e-29 -4.46764559e-09] [-4.28242609e-09 -1.54983320e-29 -4.46764559e-09] [-1.33301277e-09 1.16237490e-29 3.86866391e-09] [ 1.33301277e-09 1.16237490e-29 3.86866391e-09] [ 1.33301277e-09 -3.87458299e-30 -3.86866391e-09] [-1.33301277e-09 1.16237490e-29 -3.86866391e-09] [ 1.11689938e-09 -3.87458299e-30 -1.93310249e-09] [-1.11689938e-09 -3.87458299e-30 -1.93310249e-09] [-1.11689938e-09 -3.87458299e-30 1.93310249e-09] [ 1.11689938e-09 3.87458299e-30 1.93310249e-09] [ 2.52361540e-09 -4.06941431e-45 6.16125130e-09] [-2.52361540e-09 4.06941431e-45 6.16125130e-09] [-2.52361540e-09 4.06941431e-45 -6.16125130e-09] [ 2.52361540e-09 -4.06941431e-45 -6.16125130e-09]] stress = [ 3.41144622e-10 -2.96767157e-10 -2.09761110e-11 0.00000000e+00 0.00000000e+00 -4.53740582e-35] energy per atom = -7.3937668915839225 =============================================== 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.