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_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 09:46:41 -108.420816 7.971207 BFGS: 1 09:46:41 -110.780482 3.704214 BFGS: 2 09:46:41 -111.653270 1.642088 BFGS: 3 09:46:41 -111.989462 1.532239 BFGS: 4 09:46:41 -112.264139 2.054975 BFGS: 5 09:46:41 -112.561254 2.334916 BFGS: 6 09:46:41 -112.858235 2.452669 BFGS: 7 09:46:41 -113.156408 2.458584 BFGS: 8 09:46:41 -113.446916 2.297542 BFGS: 9 09:46:41 -113.516698 5.020165 BFGS: 10 09:46:41 -113.893882 2.123339 BFGS: 11 09:46:41 -114.131933 1.593170 BFGS: 12 09:46:41 -114.285818 1.115649 BFGS: 13 09:46:41 -114.391710 1.003568 BFGS: 14 09:46:41 -114.462190 0.915475 BFGS: 15 09:46:41 -114.512706 0.838548 BFGS: 16 09:46:41 -114.552419 0.770927 BFGS: 17 09:46:41 -114.587098 0.711649 BFGS: 18 09:46:41 -114.618648 0.661382 BFGS: 19 09:46:41 -114.649191 0.598763 BFGS: 20 09:46:41 -114.678335 0.540739 BFGS: 21 09:46:41 -114.706133 0.480052 BFGS: 22 09:46:41 -114.731637 0.422335 BFGS: 23 09:46:41 -114.754714 0.362780 BFGS: 24 09:46:41 -114.775030 0.304813 BFGS: 25 09:46:41 -114.792973 0.284722 BFGS: 26 09:46:41 -114.809362 0.300601 BFGS: 27 09:46:41 -114.826691 0.339837 BFGS: 28 09:46:41 -114.845900 0.392493 BFGS: 29 09:46:41 -114.865342 0.567402 BFGS: 30 09:46:41 -114.886299 0.694607 BFGS: 31 09:46:41 -114.924528 0.657098 BFGS: 32 09:46:41 -114.951842 0.613144 BFGS: 33 09:46:41 -114.975570 0.576787 BFGS: 34 09:46:41 -114.998527 0.545581 BFGS: 35 09:46:41 -115.021397 0.512548 BFGS: 36 09:46:41 -115.044576 0.491639 BFGS: 37 09:46:41 -115.068093 0.576827 BFGS: 38 09:46:41 -115.091845 0.666342 BFGS: 39 09:46:41 -115.115644 0.759245 BFGS: 40 09:46:41 -115.139280 0.911546 BFGS: 41 09:46:41 -115.162564 1.059497 BFGS: 42 09:46:41 -115.185389 1.200241 BFGS: 43 09:46:42 -115.207756 1.332338 BFGS: 44 09:46:42 -115.229799 1.454519 BFGS: 45 09:46:42 -115.251748 1.565938 BFGS: 46 09:46:42 -115.273897 1.665891 BFGS: 47 09:46:42 -115.296532 1.754332 BFGS: 48 09:46:42 -115.319903 1.831149 BFGS: 49 09:46:42 -115.344177 1.897092 BFGS: 50 09:46:42 -115.369466 1.952237 BFGS: 51 09:46:42 -115.395792 1.997971 BFGS: 52 09:46:42 -115.423159 2.033847 BFGS: 53 09:46:42 -115.451487 2.062201 BFGS: 54 09:46:42 -115.480735 2.080935 BFGS: 55 09:46:42 -115.510744 2.094891 BFGS: 56 09:46:42 -115.541495 2.097486 BFGS: 57 09:46:42 -115.572724 2.100801 BFGS: 58 09:46:42 -115.604516 2.086760 BFGS: 59 09:46:42 -115.636475 2.081157 BFGS: 60 09:46:42 -115.668591 2.106745 BFGS: 61 09:46:43 -115.701425 2.102821 BFGS: 62 09:46:43 -115.719924 1.938336 BFGS: 63 09:46:43 -115.780875 2.293232 BFGS: 64 09:46:43 -115.872672 2.481386 BFGS: 65 09:46:43 -115.945771 2.568660 BFGS: 66 09:46:43 -116.006879 2.581634 BFGS: 67 09:46:43 -116.060822 2.580343 BFGS: 68 09:46:43 -116.111533 2.559248 BFGS: 69 09:46:43 -116.159738 2.531168 BFGS: 70 09:46:43 -116.206233 2.494389 BFGS: 71 09:46:43 -116.251171 2.453501 BFGS: 72 09:46:43 -116.294770 2.408556 BFGS: 73 09:46:43 -116.337078 2.361540 BFGS: 74 09:46:44 -116.378173 2.312829 BFGS: 75 09:46:44 -116.418087 2.263344 BFGS: 76 09:46:44 -116.456861 2.213390 BFGS: 77 09:46:44 -116.494524 2.163415 BFGS: 78 09:46:45 -116.531109 2.113620 BFGS: 79 09:46:45 -116.566643 2.064232 BFGS: 80 09:46:45 -116.601158 2.015378 BFGS: 81 09:46:45 -116.634683 1.967182 BFGS: 82 09:46:45 -116.667248 1.919726 BFGS: 83 09:46:45 -116.698884 1.873082 BFGS: 84 09:46:45 -116.729626 1.827552 BFGS: 85 09:46:45 -116.759534 1.783325 BFGS: 86 09:46:45 -116.788641 1.739535 BFGS: 87 09:46:45 -116.816945 1.696971 BFGS: 88 09:46:45 -116.844493 1.655136 BFGS: 89 09:46:45 -116.871301 1.614448 BFGS: 90 09:46:45 -116.897405 1.574676 BFGS: 91 09:46:45 -116.922828 1.536005 BFGS: 92 09:46:45 -116.947601 1.498339 BFGS: 93 09:46:45 -116.971747 1.461755 BFGS: 94 09:46:45 -116.995292 1.426218 BFGS: 95 09:46:45 -117.018260 1.391761 BFGS: 96 09:46:45 -117.040675 1.358375 BFGS: 97 09:46:45 -117.062558 1.326081 BFGS: 98 09:46:45 -117.083930 1.294885 BFGS: 99 09:46:46 -117.104813 1.264807 BFGS: 100 09:46:46 -117.125229 1.235868 BFGS: 101 09:46:46 -117.145198 1.208097 BFGS: 102 09:46:46 -117.164745 1.181529 BFGS: 103 09:46:46 -117.183894 1.156211 BFGS: 104 09:46:46 -117.202676 1.132192 BFGS: 105 09:46:46 -117.221129 1.109524 BFGS: 106 09:46:46 -117.239298 1.088240 BFGS: 107 09:46:46 -117.257246 1.068316 BFGS: 108 09:46:46 -117.275070 1.049496 BFGS: 109 09:46:46 -117.292802 1.029020 BFGS: 110 09:46:46 -117.310519 1.006370 BFGS: 111 09:46:47 -117.328314 0.981128 BFGS: 112 09:46:47 -117.346279 0.953770 BFGS: 113 09:46:47 -117.364503 0.924948 BFGS: 114 09:46:47 -117.383061 0.895832 BFGS: 115 09:46:47 -117.402014 0.867576 BFGS: 116 09:46:47 -117.421400 0.841202 BFGS: 117 09:46:47 -117.441231 0.817077 BFGS: 118 09:46:48 -117.461450 0.794712 BFGS: 119 09:46:48 -117.481732 0.775380 BFGS: 120 09:46:48 -117.501035 0.771857 BFGS: 121 09:46:48 -117.520434 0.700576 BFGS: 122 09:46:48 -117.539548 0.602011 BFGS: 123 09:46:48 -117.559031 0.482702 BFGS: 124 09:46:48 -117.578016 0.393028 BFGS: 125 09:46:48 -117.597032 0.359286 BFGS: 126 09:46:48 -117.615513 0.352736 BFGS: 127 09:46:49 -117.633993 0.347146 BFGS: 128 09:46:49 -117.651962 0.341610 BFGS: 129 09:46:49 -117.669897 0.336555 BFGS: 130 09:46:49 -117.687316 0.331309 BFGS: 131 09:46:49 -117.704666 0.326336 BFGS: 132 09:46:49 -117.721508 0.321133 BFGS: 133 09:46:49 -117.738269 0.316138 BFGS: 134 09:46:49 -117.754559 0.320392 BFGS: 135 09:46:50 -117.770786 0.329195 BFGS: 136 09:46:50 -117.786593 0.338182 BFGS: 137 09:46:50 -117.802374 0.346363 BFGS: 138 09:46:50 -117.817784 0.354767 BFGS: 139 09:46:50 -117.833210 0.362449 BFGS: 140 09:46:50 -117.848305 0.370372 BFGS: 141 09:46:50 -117.863450 0.377628 BFGS: 142 09:46:50 -117.878293 0.385114 BFGS: 143 09:46:50 -117.893208 0.391964 BFGS: 144 09:46:50 -117.907838 0.399004 BFGS: 145 09:46:50 -117.922549 0.405422 BFGS: 146 09:46:51 -117.936982 0.411965 BFGS: 147 09:46:51 -117.951488 0.417887 BFGS: 148 09:46:51 -117.965715 0.423854 BFGS: 149 09:46:51 -117.979999 0.429189 BFGS: 150 09:46:51 -117.993993 0.434487 BFGS: 151 09:46:51 -118.008022 0.439129 BFGS: 152 09:46:51 -118.021741 0.443663 BFGS: 153 09:46:52 -118.035475 0.447506 BFGS: 154 09:46:52 -118.048872 0.451189 BFGS: 155 09:46:52 -118.062267 0.454142 BFGS: 156 09:46:52 -118.075294 0.456901 BFGS: 157 09:46:52 -118.088310 0.458890 BFGS: 158 09:46:52 -118.100925 0.460672 BFGS: 159 09:46:52 -118.113523 0.461647 BFGS: 160 09:46:52 -118.125692 0.462413 BFGS: 161 09:46:53 -118.137838 0.462347 BFGS: 162 09:46:53 -118.149539 0.462071 BFGS: 163 09:46:53 -118.161202 0.460957 BFGS: 164 09:46:53 -118.172418 0.459621 BFGS: 165 09:46:53 -118.183572 0.457464 BFGS: 166 09:46:53 -118.194287 0.455062 BFGS: 167 09:46:53 -118.204874 0.451969 BFGS: 168 09:46:53 -118.214960 0.448963 BFGS: 169 09:46:53 -118.224761 0.445654 BFGS: 170 09:46:53 -118.233837 0.442556 BFGS: 171 09:46:53 -118.242205 0.438740 BFGS: 172 09:46:54 -118.248919 0.430368 BFGS: 173 09:46:54 -118.253477 0.444021 BFGS: 174 09:46:54 -118.256876 0.384797 BFGS: 175 09:46:54 -118.270402 0.538226 BFGS: 176 09:46:54 -118.282842 0.628661 BFGS: 177 09:46:55 -118.291349 0.507769 BFGS: 178 09:46:55 -118.296601 0.319868 BFGS: 179 09:46:55 -118.298966 0.113352 BFGS: 180 09:46:55 -118.299226 0.073446 BFGS: 181 09:46:55 -118.299502 0.049579 BFGS: 182 09:46:55 -118.299738 0.036344 BFGS: 183 09:46:55 -118.299984 0.040465 BFGS: 184 09:46:55 -118.300103 0.034620 BFGS: 185 09:46:55 -118.300178 0.024980 BFGS: 186 09:46:56 -118.300217 0.017901 BFGS: 187 09:46:56 -118.300238 0.011567 BFGS: 188 09:46:56 -118.300248 0.008914 BFGS: 189 09:46:56 -118.300255 0.007496 BFGS: 190 09:46:56 -118.300263 0.012476 BFGS: 191 09:46:56 -118.300268 0.011219 BFGS: 192 09:46:56 -118.300270 0.005494 BFGS: 193 09:46:56 -118.300270 0.001468 BFGS: 194 09:46:56 -118.300270 0.000228 BFGS: 195 09:46:56 -118.300270 0.000048 BFGS: 196 09:46:56 -118.300270 0.000009 BFGS: 197 09:46:57 -118.300270 0.000001 BFGS: 198 09:46:57 -118.300270 0.000000 BFGS: 199 09:46:57 -118.300270 0.000000 BFGS: 200 09:46:57 -118.300270 0.000000 Minimization converged after 200 steps. Maximum force component: 6.161286208658523e-09 eV/Angstrom Maximum stress component: 3.411447181415723e-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, 5.928338890802749e-35, 0.0], [-2.9600157235040765e-35, 2.4558087277024248, 0.0], [0.0, 0.0, 4.258082024486467]]) forces = [[-4.28244830e-09 -3.87458299e-30 4.46759043e-09] [ 4.28244830e-09 1.83610215e-44 4.46759043e-09] [ 4.28244830e-09 5.81187449e-30 -4.46759043e-09] [-4.28244830e-09 -1.16237490e-29 -4.46759043e-09] [-1.33299893e-09 1.93729150e-30 3.86861249e-09] [ 1.33299893e-09 -3.87458299e-30 3.86861249e-09] [ 1.33299893e-09 -1.93729150e-30 -3.86861249e-09] [-1.33299893e-09 -5.71524054e-45 -3.86861249e-09] [ 1.11687911e-09 5.81187449e-30 -1.93308649e-09] [-1.11687911e-09 -1.93729150e-30 -1.93308649e-09] [-1.11687911e-09 -1.93729150e-30 1.93308649e-09] [ 1.11687911e-09 1.93729150e-30 1.93308649e-09] [ 2.52364300e-09 1.08201338e-44 6.16128621e-09] [-2.52364300e-09 1.93729150e-30 6.16128621e-09] [-2.52364300e-09 -1.08201338e-44 -6.16128621e-09] [ 2.52364300e-09 5.81187449e-30 -6.16128621e-09]] stress = [ 3.41144718e-10 -2.96767859e-10 -2.09768602e-11 0.00000000e+00 0.00000000e+00 9.07481164e-35] energy per atom = -7.393766891583922 =============================================== 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.