element(s): ['Ca', 'Zn'] AFLOW prototype label: AB13_cF112_226_a_bi Parameter names: ['a', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0649', '0.67948844', '0.61997547'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn', 'Zn'] representative atom coordinates = [[0.25 0.25 0.25 ] [0. 0. 0. ] [0. 0.17948844 0.11997547]] spacegroup = 226 cell = [[12.0649, 0, 0], [0, 12.0649, 0], [0, 0, 12.0649]] ========================================= Step Time Energy fmax BFGS: 0 11:39:04 -123.810174 1.464736 BFGS: 1 11:39:04 -124.079043 1.467991 BFGS: 2 11:39:05 -124.691723 1.473520 BFGS: 3 11:39:06 -125.271805 1.476234 BFGS: 4 11:39:07 -125.823322 1.476392 BFGS: 5 11:39:07 -126.349525 1.474840 BFGS: 6 11:39:07 -126.851868 1.470436 BFGS: 7 11:39:08 -127.331379 1.463948 BFGS: 8 11:39:08 -127.788639 1.455481 BFGS: 9 11:39:09 -128.223825 1.445130 BFGS: 10 11:39:09 -128.636819 1.432988 BFGS: 11 11:39:09 -129.027310 1.419152 BFGS: 12 11:39:10 -129.394891 1.403730 BFGS: 13 11:39:10 -129.739149 1.386843 BFGS: 14 11:39:11 -130.059755 1.368631 BFGS: 15 11:39:11 -130.356559 1.349260 BFGS: 16 11:39:12 -130.629671 1.328923 BFGS: 17 11:39:12 -130.879550 1.307839 BFGS: 18 11:39:13 -131.107074 1.286259 BFGS: 19 11:39:14 -131.313586 1.264456 BFGS: 20 11:39:14 -131.501134 1.243376 BFGS: 21 11:39:15 -131.671726 1.222001 BFGS: 22 11:39:15 -131.828082 1.201449 BFGS: 23 11:39:16 -131.973018 1.181651 BFGS: 24 11:39:16 -132.109411 1.162988 BFGS: 25 11:39:16 -132.239987 1.145610 BFGS: 26 11:39:16 -132.367133 1.129596 BFGS: 27 11:39:17 -132.492788 1.114956 BFGS: 28 11:39:17 -132.618425 1.101649 BFGS: 29 11:39:17 -132.745087 1.089594 BFGS: 30 11:39:17 -132.873456 1.078689 BFGS: 31 11:39:17 -133.004032 1.069363 BFGS: 32 11:39:18 -133.136830 1.060403 BFGS: 33 11:39:18 -133.272012 1.052262 BFGS: 34 11:39:18 -133.409558 1.044841 BFGS: 35 11:39:18 -133.549392 1.038053 BFGS: 36 11:39:19 -133.691405 1.031818 BFGS: 37 11:39:19 -133.835472 1.026068 BFGS: 38 11:39:19 -133.981462 1.020742 BFGS: 39 11:39:19 -134.129245 1.015789 BFGS: 40 11:39:19 -134.278696 1.011162 BFGS: 41 11:39:20 -134.429695 1.006822 BFGS: 42 11:39:20 -134.582133 1.002735 BFGS: 43 11:39:20 -134.735907 0.998871 BFGS: 44 11:39:20 -134.890924 0.995204 BFGS: 45 11:39:21 -135.047097 0.991713 BFGS: 46 11:39:21 -135.204349 0.988377 BFGS: 47 11:39:21 -135.362641 0.985834 BFGS: 48 11:39:21 -135.521824 0.982745 BFGS: 49 11:39:21 -135.681888 0.979766 BFGS: 50 11:39:22 -135.842780 0.976885 BFGS: 51 11:39:22 -136.004450 0.974093 BFGS: 52 11:39:22 -136.166881 0.972035 BFGS: 53 11:39:22 -136.330001 0.969384 BFGS: 54 11:39:22 -136.493847 0.967453 BFGS: 55 11:39:23 -136.658181 0.964904 BFGS: 56 11:39:23 -136.823137 0.962954 BFGS: 57 11:39:23 -136.988670 0.960501 BFGS: 58 11:39:24 -137.154715 0.958087 BFGS: 59 11:39:24 -137.321249 0.955707 BFGS: 60 11:39:24 -137.488250 0.953359 BFGS: 61 11:39:24 -137.655695 0.951038 BFGS: 62 11:39:24 -137.823567 0.948741 BFGS: 63 11:39:25 -137.991848 0.946465 BFGS: 64 11:39:25 -138.160520 0.944207 BFGS: 65 11:39:25 -138.329568 0.941966 BFGS: 66 11:39:26 -138.498977 0.939738 BFGS: 67 11:39:26 -138.668733 0.937521 BFGS: 68 11:39:26 -138.838825 0.935314 BFGS: 69 11:39:26 -139.009238 0.933114 BFGS: 70 11:39:27 -139.179962 0.930921 BFGS: 71 11:39:27 -139.350986 0.928732 BFGS: 72 11:39:27 -139.522300 0.926545 BFGS: 73 11:39:27 -139.693893 0.924360 BFGS: 74 11:39:28 -139.865756 0.922175 BFGS: 75 11:39:28 -140.037880 0.919989 BFGS: 76 11:39:28 -140.210257 0.917800 BFGS: 77 11:39:28 -140.382877 0.915608 BFGS: 78 11:39:28 -140.555734 0.913412 BFGS: 79 11:39:28 -140.728820 0.911210 BFGS: 80 11:39:29 -140.902127 0.909001 BFGS: 81 11:39:29 -141.075648 0.906786 BFGS: 82 11:39:29 -141.249376 0.904562 BFGS: 83 11:39:29 -141.423304 0.902328 BFGS: 84 11:39:29 -141.597431 0.900419 BFGS: 85 11:39:29 -141.771686 0.898154 BFGS: 86 11:39:29 -141.946130 0.895879 BFGS: 87 11:39:30 -142.120821 0.894261 BFGS: 88 11:39:30 -142.295738 0.891967 BFGS: 89 11:39:30 -142.470812 0.889659 BFGS: 90 11:39:30 -142.646035 0.887336 BFGS: 91 11:39:30 -142.821403 0.884998 BFGS: 92 11:39:30 -142.996952 0.883313 BFGS: 93 11:39:30 -143.172666 0.880939 BFGS: 94 11:39:31 -143.348506 0.878548 BFGS: 95 11:39:31 -143.524467 0.876139 BFGS: 96 11:39:31 -143.700542 0.873712 BFGS: 97 11:39:31 -143.876726 0.871266 BFGS: 98 11:39:31 -144.053079 0.869136 BFGS: 99 11:39:31 -144.229553 0.866656 BFGS: 100 11:39:31 -144.406111 0.864153 BFGS: 101 11:39:32 -144.582747 0.861629 BFGS: 102 11:39:32 -144.759457 0.859081 BFGS: 103 11:39:32 -144.936235 0.856510 BFGS: 104 11:39:32 -145.113075 0.853916 BFGS: 105 11:39:32 -145.289973 0.851297 BFGS: 106 11:39:32 -145.466921 0.848653 BFGS: 107 11:39:33 -145.643916 0.845984 BFGS: 108 11:39:33 -145.820950 0.843289 BFGS: 109 11:39:33 -145.998017 0.840567 BFGS: 110 11:39:33 -146.175112 0.837819 BFGS: 111 11:39:33 -146.352227 0.835043 BFGS: 112 11:39:33 -146.529357 0.832238 BFGS: 113 11:39:34 -146.706494 0.829406 BFGS: 114 11:39:34 -146.883633 0.826544 BFGS: 115 11:39:34 -147.060766 0.823652 BFGS: 116 11:39:34 -147.237885 0.820730 BFGS: 117 11:39:34 -147.414985 0.817777 BFGS: 118 11:39:34 -147.592057 0.814792 BFGS: 119 11:39:35 -147.769093 0.811775 BFGS: 120 11:39:35 -147.946087 0.808725 BFGS: 121 11:39:35 -148.123031 0.805642 BFGS: 122 11:39:35 -148.299915 0.802525 BFGS: 123 11:39:35 -148.476732 0.799373 BFGS: 124 11:39:35 -148.653474 0.796186 BFGS: 125 11:39:36 -148.830205 0.793642 BFGS: 126 11:39:36 -149.006742 0.790371 BFGS: 127 11:39:36 -149.183187 0.787064 BFGS: 128 11:39:36 -149.359601 0.784401 BFGS: 129 11:39:36 -149.536015 0.781598 BFGS: 130 11:39:36 -149.712248 0.778175 BFGS: 131 11:39:37 -149.888346 0.774713 BFGS: 132 11:39:37 -150.064297 0.771210 BFGS: 133 11:39:37 -150.240092 0.767666 BFGS: 134 11:39:37 -150.415719 0.764080 BFGS: 135 11:39:38 -150.591166 0.760450 BFGS: 136 11:39:38 -150.766423 0.756777 BFGS: 137 11:39:38 -150.941478 0.753059 BFGS: 138 11:39:38 -151.116319 0.749295 BFGS: 139 11:39:38 -151.290933 0.745484 BFGS: 140 11:39:39 -151.465310 0.741626 BFGS: 141 11:39:39 -151.639436 0.738942 BFGS: 142 11:39:39 -151.813298 0.739956 BFGS: 143 11:39:39 -151.986884 0.740903 BFGS: 144 11:39:39 -152.160179 0.741780 BFGS: 145 11:39:39 -152.333171 0.742587 BFGS: 146 11:39:40 -152.505845 0.743322 BFGS: 147 11:39:40 -152.678187 0.743984 BFGS: 148 11:39:40 -152.850183 0.744572 BFGS: 149 11:39:40 -153.021817 0.745083 BFGS: 150 11:39:40 -153.193074 0.745518 BFGS: 151 11:39:41 -153.363939 0.745873 BFGS: 152 11:39:41 -153.534396 0.746148 BFGS: 153 11:39:41 -153.704428 0.746340 BFGS: 154 11:39:41 -153.874019 0.746449 BFGS: 155 11:39:41 -154.043152 0.746473 BFGS: 156 11:39:41 -154.211810 0.746410 BFGS: 157 11:39:42 -154.379974 0.746259 BFGS: 158 11:39:42 -154.547644 0.746017 BFGS: 159 11:39:42 -154.714772 0.745686 BFGS: 160 11:39:42 -154.881354 0.745261 BFGS: 161 11:39:42 -155.047371 0.744740 BFGS: 162 11:39:42 -155.212802 0.744122 BFGS: 163 11:39:43 -155.377626 0.743404 BFGS: 164 11:39:43 -155.541824 0.742584 BFGS: 165 11:39:43 -155.705372 0.741661 BFGS: 166 11:39:43 -155.868251 0.740633 BFGS: 167 11:39:43 -156.030437 0.739497 BFGS: 168 11:39:43 -156.191908 0.738251 BFGS: 169 11:39:43 -156.352642 0.736893 BFGS: 170 11:39:43 -156.512614 0.735421 BFGS: 171 11:39:44 -156.671802 0.733833 BFGS: 172 11:39:44 -156.830180 0.732127 BFGS: 173 11:39:44 -156.987777 0.730315 BFGS: 174 11:39:44 -157.144516 0.728490 BFGS: 175 11:39:44 -157.300393 0.726422 BFGS: 176 11:39:44 -157.455361 0.724226 BFGS: 177 11:39:44 -157.609392 0.721900 BFGS: 178 11:39:44 -157.762459 0.719440 BFGS: 179 11:39:45 -157.914567 0.716913 BFGS: 180 11:39:45 -158.065618 0.714185 BFGS: 181 11:39:45 -158.215627 0.711314 BFGS: 182 11:39:45 -158.364565 0.708300 BFGS: 183 11:39:45 -158.512398 0.705138 BFGS: 184 11:39:45 -158.659096 0.701827 BFGS: 185 11:39:45 -158.804626 0.698362 BFGS: 186 11:39:45 -158.948982 0.695149 BFGS: 187 11:39:46 -159.092121 0.691393 BFGS: 188 11:39:46 -159.234020 0.687474 BFGS: 189 11:39:46 -159.374642 0.683388 BFGS: 190 11:39:46 -159.513948 0.679133 BFGS: 191 11:39:46 -159.651898 0.674706 BFGS: 192 11:39:46 -159.788453 0.670103 BFGS: 193 11:39:47 -159.923576 0.665321 BFGS: 194 11:39:47 -160.057227 0.660356 BFGS: 195 11:39:47 -160.189367 0.655205 BFGS: 196 11:39:47 -160.319956 0.649863 BFGS: 197 11:39:47 -160.448962 0.644183 BFGS: 198 11:39:47 -160.576340 0.638456 BFGS: 199 11:39:47 -160.702044 0.632527 BFGS: 200 11:39:48 -160.826031 0.626393 BFGS: 201 11:39:48 -160.948261 0.620048 BFGS: 202 11:39:48 -161.068689 0.613488 BFGS: 203 11:39:48 -161.187270 0.606709 BFGS: 204 11:39:48 -161.303960 0.599706 BFGS: 205 11:39:48 -161.418784 0.592506 BFGS: 206 11:39:48 -161.531547 0.585060 BFGS: 207 11:39:49 -161.642296 0.577373 BFGS: 208 11:39:49 -161.750979 0.569441 BFGS: 209 11:39:49 -161.857543 0.561258 BFGS: 210 11:39:49 -161.961952 0.552734 BFGS: 211 11:39:49 -162.064099 0.544044 BFGS: 212 11:39:49 -162.163978 0.535085 BFGS: 213 11:39:49 -162.261588 0.525898 BFGS: 214 11:39:50 -162.356774 0.516398 BFGS: 215 11:39:50 -162.449531 0.506607 BFGS: 216 11:39:50 -162.539799 0.496517 BFGS: 217 11:39:50 -162.627515 0.486120 BFGS: 218 11:39:50 -162.712618 0.475409 BFGS: 219 11:39:51 -162.795044 0.464372 BFGS: 220 11:39:51 -162.874728 0.453002 BFGS: 221 11:39:51 -162.951683 0.441463 BFGS: 222 11:39:51 -163.025746 0.429412 BFGS: 223 11:39:51 -163.096873 0.416992 BFGS: 224 11:39:51 -163.164992 0.404187 BFGS: 225 11:39:52 -163.230029 0.390982 BFGS: 226 11:39:52 -163.291908 0.377360 BFGS: 227 11:39:52 -163.350551 0.363301 BFGS: 228 11:39:52 -163.405877 0.348782 BFGS: 229 11:39:52 -163.457804 0.333778 BFGS: 230 11:39:52 -163.506245 0.318257 BFGS: 231 11:39:53 -163.551112 0.302181 BFGS: 232 11:39:53 -163.592313 0.285506 BFGS: 233 11:39:53 -163.629753 0.268174 BFGS: 234 11:39:53 -163.663335 0.250108 BFGS: 235 11:39:53 -163.692959 0.231208 BFGS: 236 11:39:53 -163.718531 0.211326 BFGS: 237 11:39:53 -163.739967 0.190234 BFGS: 238 11:39:54 -163.757223 0.167534 BFGS: 239 11:39:54 -163.770468 0.142487 BFGS: 240 11:39:54 -163.780136 0.118709 BFGS: 241 11:39:54 -163.786836 0.124343 BFGS: 242 11:39:54 -163.802589 0.122797 BFGS: 243 11:39:54 -163.828103 0.099675 BFGS: 244 11:39:54 -163.841759 0.078686 BFGS: 245 11:39:55 -163.851896 0.058590 BFGS: 246 11:39:55 -163.859239 0.039520 BFGS: 247 11:39:55 -163.863778 0.020111 BFGS: 248 11:39:55 -163.865434 0.006602 BFGS: 249 11:39:55 -163.865489 0.004786 BFGS: 250 11:39:56 -163.865544 0.000920 BFGS: 251 11:39:56 -163.865546 0.000363 BFGS: 252 11:39:56 -163.865546 0.000028 BFGS: 253 11:39:56 -163.865546 0.000004 BFGS: 254 11:39:57 -163.865546 0.000000 BFGS: 255 11:39:57 -163.865546 0.000000 Minimization converged after 255 steps. Maximum force component: 6.957702155274623e-09 eV/Angstrom Maximum stress component: 3.1131452723783595e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [4.21841459e-65 7.36167245e-17 7.36167245e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.36167245e-17 7.36167245e-17] [5.00000000e-01 7.36167245e-17 5.00000000e-01] [7.59922014e-49 5.00000000e-01 7.36167245e-17] [5.00000000e-01 5.00000000e-01 7.36167245e-17] [0.00000000e+00 7.36167245e-17 5.00000000e-01] [0.00000000e+00 1.78896807e-01 1.16680183e-01] [0.00000000e+00 8.21103193e-01 1.16680183e-01] [4.49470080e-34 1.78896807e-01 8.83319817e-01] [3.21052598e-34 8.21103193e-01 8.83319817e-01] [1.16680183e-01 7.36167245e-17 1.78896807e-01] [1.16680183e-01 7.36167245e-17 8.21103193e-01] [8.83319817e-01 7.36167245e-17 1.78896807e-01] [8.83319817e-01 7.36167245e-17 8.21103193e-01] [1.78896807e-01 1.16680183e-01 7.36167245e-17] [8.21103193e-01 1.16680183e-01 7.36167245e-17] [1.78896807e-01 8.83319817e-01 7.36167245e-17] [8.21103193e-01 8.83319817e-01 7.36167245e-17] [6.78896807e-01 5.00000000e-01 3.83319817e-01] [3.21103193e-01 5.00000000e-01 3.83319817e-01] [6.78896807e-01 5.00000000e-01 6.16680183e-01] [3.21103193e-01 5.00000000e-01 6.16680183e-01] [5.00000000e-01 6.16680183e-01 3.21103193e-01] [5.00000000e-01 6.16680183e-01 6.78896807e-01] [5.00000000e-01 3.83319817e-01 3.21103193e-01] [5.00000000e-01 3.83319817e-01 6.78896807e-01] [6.16680183e-01 6.78896807e-01 5.00000000e-01] [6.16680183e-01 3.21103193e-01 5.00000000e-01] [3.83319817e-01 6.78896807e-01 5.00000000e-01] [3.83319817e-01 3.21103193e-01 5.00000000e-01] [0.00000000e+00 6.78896807e-01 6.16680183e-01] [0.00000000e+00 3.21103193e-01 6.16680183e-01] [1.92779755e-34 6.78896807e-01 3.83319817e-01] [3.21043735e-34 3.21103193e-01 3.83319817e-01] [1.16680183e-01 5.00000000e-01 6.78896807e-01] [1.16680183e-01 5.00000000e-01 3.21103193e-01] [8.83319817e-01 5.00000000e-01 6.78896807e-01] [8.83319817e-01 5.00000000e-01 3.21103193e-01] [1.78896807e-01 6.16680183e-01 5.00000000e-01] [8.21103193e-01 6.16680183e-01 5.00000000e-01] [1.78896807e-01 3.83319817e-01 5.00000000e-01] [8.21103193e-01 3.83319817e-01 5.00000000e-01] [6.78896807e-01 7.36167245e-17 8.83319817e-01] [3.21103193e-01 7.36167245e-17 8.83319817e-01] [6.78896807e-01 7.36167245e-17 1.16680183e-01] [3.21103193e-01 7.36167245e-17 1.16680183e-01] [5.00000000e-01 1.16680183e-01 8.21103193e-01] [5.00000000e-01 1.16680183e-01 1.78896807e-01] [5.00000000e-01 8.83319817e-01 8.21103193e-01] [5.00000000e-01 8.83319817e-01 1.78896807e-01] [6.16680183e-01 1.78896807e-01 7.36167245e-17] [6.16680183e-01 8.21103193e-01 7.36167245e-17] [3.83319817e-01 1.78896807e-01 7.36167245e-17] [3.83319817e-01 8.21103193e-01 7.36167245e-17] [5.00000000e-01 1.78896807e-01 6.16680183e-01] [5.00000000e-01 8.21103193e-01 6.16680183e-01] [5.00000000e-01 1.78896807e-01 3.83319817e-01] [5.00000000e-01 8.21103193e-01 3.83319817e-01] [6.16680183e-01 7.36167245e-17 6.78896807e-01] [6.16680183e-01 7.36167245e-17 3.21103193e-01] [3.83319817e-01 7.36167245e-17 6.78896807e-01] [3.83319817e-01 7.36167245e-17 3.21103193e-01] [6.78896807e-01 1.16680183e-01 5.00000000e-01] [3.21103193e-01 1.16680183e-01 5.00000000e-01] [6.78896807e-01 8.83319817e-01 5.00000000e-01] [3.21103193e-01 8.83319817e-01 5.00000000e-01] [1.78896807e-01 5.00000000e-01 8.83319817e-01] [8.21103193e-01 5.00000000e-01 8.83319817e-01] [1.78896807e-01 5.00000000e-01 1.16680183e-01] [8.21103193e-01 5.00000000e-01 1.16680183e-01] [0.00000000e+00 6.16680183e-01 8.21103193e-01] [5.77624480e-34 6.16680183e-01 1.78896807e-01] [0.00000000e+00 3.83319817e-01 8.21103193e-01] [1.28274755e-34 3.83319817e-01 1.78896807e-01] [1.16680183e-01 6.78896807e-01 7.36167245e-17] [1.16680183e-01 3.21103193e-01 7.36167245e-17] [8.83319817e-01 6.78896807e-01 7.36167245e-17] [8.83319817e-01 3.21103193e-01 7.36167245e-17] [5.00000000e-01 6.78896807e-01 1.16680183e-01] [5.00000000e-01 3.21103193e-01 1.16680183e-01] [5.00000000e-01 6.78896807e-01 8.83319817e-01] [5.00000000e-01 3.21103193e-01 8.83319817e-01] [6.16680183e-01 5.00000000e-01 1.78896807e-01] [6.16680183e-01 5.00000000e-01 8.21103193e-01] [3.83319817e-01 5.00000000e-01 1.78896807e-01] [3.83319817e-01 5.00000000e-01 8.21103193e-01] [6.78896807e-01 6.16680183e-01 7.36167245e-17] [3.21103193e-01 6.16680183e-01 7.36167245e-17] [6.78896807e-01 3.83319817e-01 7.36167245e-17] [3.21103193e-01 3.83319817e-01 7.36167245e-17] [1.78896807e-01 7.36167245e-17 3.83319817e-01] [8.21103193e-01 7.36167245e-17 3.83319817e-01] [1.78896807e-01 7.36167245e-17 6.16680183e-01] [8.21103193e-01 7.36167245e-17 6.16680183e-01] [0.00000000e+00 1.16680183e-01 3.21103193e-01] [3.85119341e-34 1.16680183e-01 6.78896807e-01] [0.00000000e+00 8.83319817e-01 3.21103193e-01] [0.00000000e+00 8.83319817e-01 6.78896807e-01] [1.16680183e-01 1.78896807e-01 5.00000000e-01] [1.16680183e-01 8.21103193e-01 5.00000000e-01] [8.83319817e-01 1.78896807e-01 5.00000000e-01] [8.83319817e-01 8.21103193e-01 5.00000000e-01]] cellpar = Cell([[10.80470500388157, 7.869401713906441e-32, -2.6693621586290586e-34], [1.2775777420218374e-32, 10.80470500388157, -2.329778791245259e-18], [1.659742084833693e-34, -2.32977879124526e-18, 10.80470500388157]]) forces = [[-1.73409208e-32 -8.32364196e-33 -2.08091049e-33] [ 2.77454732e-33 -8.32364196e-33 -2.91327469e-32] [-3.88436625e-32 -4.16182098e-32 1.24854629e-32] [-8.58375577e-32 -2.49709259e-32 -1.94218312e-32] [-2.77454732e-33 -2.77454732e-33 5.98265432e-52] [-1.10981893e-32 1.10981893e-32 9.71091562e-33] [ 4.23118466e-32 -2.77454732e-33 -2.77454732e-33] [ 1.66472839e-32 2.21963786e-32 1.94218312e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.54909463e-33 6.95770216e-09 -2.99515055e-09] [ 3.32945678e-32 -6.95770216e-09 -2.99515055e-09] [ 1.66472839e-32 6.95770216e-09 2.99515055e-09] [-1.10981893e-32 -6.95770216e-09 2.99515055e-09] [-2.99515055e-09 -1.50022488e-27 6.95770216e-09] [-2.99515055e-09 1.50028592e-27 -6.95770216e-09] [ 2.99515055e-09 -1.50023597e-27 6.95770216e-09] [ 2.99515055e-09 1.50024430e-27 -6.95770216e-09] [ 6.95770216e-09 -2.99515055e-09 6.45844393e-28] [-6.95770216e-09 -2.99515055e-09 6.45869364e-28] [ 6.95770216e-09 2.99515055e-09 -6.45816648e-28] [-6.95770216e-09 2.99515055e-09 -6.45827746e-28] [ 6.95770216e-09 -6.45800001e-28 2.99515055e-09] [-6.95770216e-09 -6.45861041e-28 2.99515055e-09] [ 6.95770216e-09 6.45844393e-28 -2.99515055e-09] [-6.95770216e-09 6.45797226e-28 -2.99515055e-09] [-3.05200205e-32 -2.99515055e-09 -6.95770216e-09] [-3.43466829e-42 -2.99515055e-09 6.95770216e-09] [-2.77454732e-32 2.99515055e-09 -6.95770216e-09] [ 3.32945679e-32 2.99515055e-09 6.95770216e-09] [-2.99515055e-09 6.95770216e-09 -1.50025817e-27] [-2.99515055e-09 -6.95770216e-09 1.50028037e-27] [ 2.99515055e-09 6.95770216e-09 -1.50023042e-27] [ 2.99515055e-09 -6.95770216e-09 1.50024152e-27] [ 8.18096712e-42 6.95770216e-09 -2.99515055e-09] [ 2.21963786e-32 -6.95770216e-09 -2.99515055e-09] [ 3.32945679e-32 6.95770216e-09 2.99515055e-09] [-2.21963786e-32 -6.95770216e-09 2.99515055e-09] [-2.99515055e-09 -1.50026927e-27 6.95770216e-09] [-2.99515055e-09 1.50027482e-27 -6.95770216e-09] [ 2.99515055e-09 -1.50025262e-27 6.95770216e-09] [ 2.99515055e-09 1.50029701e-27 -6.95770216e-09] [ 6.95770216e-09 -2.99515055e-09 6.45849942e-28] [-6.95770216e-09 -2.99515055e-09 6.45838844e-28] [ 6.95770216e-09 2.99515055e-09 -6.45816648e-28] [-6.95770216e-09 2.99515055e-09 -6.45822197e-28] [ 6.95770216e-09 -6.45813873e-28 2.99515055e-09] [-6.95770216e-09 -6.45833295e-28 2.99515055e-09] [ 6.95770216e-09 6.45847168e-28 -2.99515055e-09] [-6.95770216e-09 6.45822197e-28 -2.99515055e-09] [-1.66472839e-32 -2.99515055e-09 -6.95770216e-09] [-1.10981893e-32 -2.99515055e-09 6.95770216e-09] [-2.77454732e-32 2.99515055e-09 -6.95770216e-09] [ 3.32945679e-32 2.99515055e-09 6.95770216e-09] [-2.99515055e-09 6.95770216e-09 -1.50024568e-27] [-2.99515055e-09 -6.95770216e-09 1.50028869e-27] [ 2.99515055e-09 6.95770216e-09 -1.50025522e-27] [ 2.99515055e-09 -6.95770216e-09 1.50024014e-27] [-1.66472839e-32 6.95770216e-09 -2.99515055e-09] [ 9.19068799e-33 -6.95770216e-09 -2.99515055e-09] [ 1.38727366e-32 6.95770216e-09 2.99515055e-09] [ 2.77454731e-33 -6.95770216e-09 2.99515055e-09] [-2.99515055e-09 -1.50024707e-27 6.95770216e-09] [-2.99515055e-09 1.50028592e-27 -6.95770216e-09] [ 2.99515055e-09 -1.50024985e-27 6.95770216e-09] [ 2.99515055e-09 1.50027343e-27 -6.95770216e-09] [ 6.95770216e-09 -2.99515055e-09 6.45833295e-28] [-6.95770216e-09 -2.99515055e-09 6.45855492e-28] [ 6.95770216e-09 2.99515055e-09 -6.45800001e-28] [-6.95770216e-09 2.99515055e-09 -6.45811099e-28] [ 6.95770216e-09 -6.45800001e-28 2.99515055e-09] [-6.95770216e-09 -6.45852717e-28 2.99515055e-09] [ 6.95770216e-09 6.45833295e-28 -2.99515055e-09] [-6.95770216e-09 6.45793064e-28 -2.99515055e-09] [-1.10981893e-32 -2.99515055e-09 -6.95770216e-09] [-1.10981893e-32 -2.99515055e-09 6.95770216e-09] [-2.21963786e-32 2.99515055e-09 -6.95770216e-09] [ 2.21963786e-32 2.99515055e-09 6.95770216e-09] [-2.99515055e-09 6.95770216e-09 -1.50023320e-27] [-2.99515055e-09 -6.95770216e-09 1.50028071e-27] [ 2.99515055e-09 6.95770216e-09 -1.50025384e-27] [ 2.99515055e-09 -6.95770216e-09 1.50024152e-27] [ 8.18096712e-42 6.95770216e-09 -2.99515055e-09] [ 1.10981893e-32 -6.95770216e-09 -2.99515055e-09] [ 2.77454732e-32 6.95770216e-09 2.99515055e-09] [ 6.93636822e-34 -6.95770216e-09 2.99515055e-09] [-2.99515055e-09 -1.50025817e-27 6.95770216e-09] [-2.99515055e-09 1.50026927e-27 -6.95770216e-09] [ 2.99515055e-09 -1.50025262e-27 6.95770216e-09] [ 2.99515055e-09 1.50030811e-27 -6.95770216e-09] [ 6.95770216e-09 -2.99515055e-09 6.45836070e-28] [-6.95770216e-09 -2.99515055e-09 6.45861041e-28] [ 6.95770216e-09 2.99515055e-09 -6.45824971e-28] [-6.95770216e-09 2.99515055e-09 -6.45830521e-28] [ 6.95770216e-09 -6.45805550e-28 2.99515055e-09] [-6.95770216e-09 -6.45844393e-28 2.99515055e-09] [ 6.95770216e-09 6.45831908e-28 -2.99515055e-09] [-6.95770216e-09 6.45833295e-28 -2.99515055e-09] [-2.21963786e-32 -2.99515055e-09 -6.95770216e-09] [ 1.10981893e-32 -2.99515055e-09 6.95770216e-09] [-2.21963786e-32 2.99515055e-09 -6.95770216e-09] [ 2.21963786e-32 2.99515055e-09 6.95770216e-09] [-2.99515055e-09 6.95770216e-09 -1.50025262e-27] [-2.99515055e-09 -6.95770216e-09 1.50028592e-27] [ 2.99515055e-09 6.95770216e-09 -1.50026372e-27] [ 2.99515055e-09 -6.95770216e-09 1.50024152e-27]] stress = [-3.11314527e-10 -3.11314527e-10 -3.11314527e-10 3.01172557e-29 4.57527001e-34 -2.52081857e-52] energy per atom = -1.4630852337945222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0