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 16:08:39 -123.810174 1.464736 BFGS: 1 16:08:39 -124.079043 1.467991 BFGS: 2 16:08:40 -124.691723 1.473520 BFGS: 3 16:08:41 -125.271805 1.476234 BFGS: 4 16:08:41 -125.823322 1.476392 BFGS: 5 16:08:42 -126.349525 1.474840 BFGS: 6 16:08:43 -126.851868 1.470436 BFGS: 7 16:08:43 -127.331379 1.463948 BFGS: 8 16:08:44 -127.788639 1.455481 BFGS: 9 16:08:45 -128.223825 1.445130 BFGS: 10 16:08:45 -128.636819 1.432988 BFGS: 11 16:08:46 -129.027310 1.419152 BFGS: 12 16:08:47 -129.394891 1.403730 BFGS: 13 16:08:47 -129.739149 1.386843 BFGS: 14 16:08:48 -130.059755 1.368631 BFGS: 15 16:08:48 -130.356559 1.349260 BFGS: 16 16:08:49 -130.629671 1.328923 BFGS: 17 16:08:49 -130.879550 1.307839 BFGS: 18 16:08:50 -131.107074 1.286259 BFGS: 19 16:08:51 -131.313586 1.264456 BFGS: 20 16:08:51 -131.501134 1.243376 BFGS: 21 16:08:52 -131.671726 1.222001 BFGS: 22 16:08:52 -131.828082 1.201449 BFGS: 23 16:08:53 -131.973018 1.181651 BFGS: 24 16:08:54 -132.109411 1.162988 BFGS: 25 16:08:55 -132.239987 1.145610 BFGS: 26 16:08:55 -132.367133 1.129596 BFGS: 27 16:08:56 -132.492788 1.114956 BFGS: 28 16:08:57 -132.618425 1.101649 BFGS: 29 16:08:57 -132.745087 1.089594 BFGS: 30 16:08:58 -132.873456 1.078689 BFGS: 31 16:08:59 -133.004032 1.069363 BFGS: 32 16:09:00 -133.136830 1.060403 BFGS: 33 16:09:01 -133.272012 1.052262 BFGS: 34 16:09:02 -133.409558 1.044841 BFGS: 35 16:09:02 -133.549392 1.038053 BFGS: 36 16:09:03 -133.691405 1.031818 BFGS: 37 16:09:03 -133.835472 1.026068 BFGS: 38 16:09:04 -133.981462 1.020742 BFGS: 39 16:09:04 -134.129245 1.015789 BFGS: 40 16:09:05 -134.278696 1.011162 BFGS: 41 16:09:06 -134.429695 1.006822 BFGS: 42 16:09:06 -134.582133 1.002735 BFGS: 43 16:09:07 -134.735907 0.998871 BFGS: 44 16:09:08 -134.890924 0.995204 BFGS: 45 16:09:08 -135.047097 0.991713 BFGS: 46 16:09:09 -135.204349 0.988377 BFGS: 47 16:09:09 -135.362641 0.985834 BFGS: 48 16:09:10 -135.521824 0.982745 BFGS: 49 16:09:10 -135.681888 0.979766 BFGS: 50 16:09:11 -135.842780 0.976885 BFGS: 51 16:09:11 -136.004450 0.974093 BFGS: 52 16:09:12 -136.166881 0.972035 BFGS: 53 16:09:13 -136.330001 0.969384 BFGS: 54 16:09:14 -136.493847 0.967453 BFGS: 55 16:09:15 -136.658181 0.964904 BFGS: 56 16:09:15 -136.823137 0.962954 BFGS: 57 16:09:16 -136.988670 0.960501 BFGS: 58 16:09:17 -137.154715 0.958087 BFGS: 59 16:09:17 -137.321249 0.955707 BFGS: 60 16:09:18 -137.488250 0.953359 BFGS: 61 16:09:19 -137.655695 0.951038 BFGS: 62 16:09:19 -137.823567 0.948741 BFGS: 63 16:09:20 -137.991848 0.946465 BFGS: 64 16:09:20 -138.160520 0.944207 BFGS: 65 16:09:21 -138.329568 0.941966 BFGS: 66 16:09:21 -138.498977 0.939738 BFGS: 67 16:09:22 -138.668733 0.937521 BFGS: 68 16:09:22 -138.838825 0.935314 BFGS: 69 16:09:22 -139.009238 0.933114 BFGS: 70 16:09:23 -139.179962 0.930921 BFGS: 71 16:09:24 -139.350986 0.928732 BFGS: 72 16:09:25 -139.522300 0.926545 BFGS: 73 16:09:25 -139.693893 0.924360 BFGS: 74 16:09:26 -139.865756 0.922175 BFGS: 75 16:09:26 -140.037880 0.919989 BFGS: 76 16:09:27 -140.210257 0.917800 BFGS: 77 16:09:27 -140.382877 0.915608 BFGS: 78 16:09:28 -140.555734 0.913412 BFGS: 79 16:09:29 -140.728820 0.911210 BFGS: 80 16:09:30 -140.902127 0.909001 BFGS: 81 16:09:31 -141.075648 0.906786 BFGS: 82 16:09:31 -141.249376 0.904562 BFGS: 83 16:09:32 -141.423304 0.902328 BFGS: 84 16:09:33 -141.597431 0.900419 BFGS: 85 16:09:33 -141.771686 0.898154 BFGS: 86 16:09:34 -141.946130 0.895879 BFGS: 87 16:09:35 -142.120821 0.894261 BFGS: 88 16:09:36 -142.295738 0.891967 BFGS: 89 16:09:36 -142.470812 0.889659 BFGS: 90 16:09:37 -142.646035 0.887336 BFGS: 91 16:09:38 -142.821403 0.884998 BFGS: 92 16:09:38 -142.996952 0.883313 BFGS: 93 16:09:39 -143.172666 0.880939 BFGS: 94 16:09:39 -143.348506 0.878548 BFGS: 95 16:09:40 -143.524467 0.876139 BFGS: 96 16:09:41 -143.700542 0.873712 BFGS: 97 16:09:41 -143.876726 0.871266 BFGS: 98 16:09:42 -144.053079 0.869136 BFGS: 99 16:09:43 -144.229553 0.866656 BFGS: 100 16:09:43 -144.406111 0.864153 BFGS: 101 16:09:44 -144.582747 0.861629 BFGS: 102 16:09:45 -144.759457 0.859081 BFGS: 103 16:09:45 -144.936235 0.856510 BFGS: 104 16:09:46 -145.113075 0.853916 BFGS: 105 16:09:47 -145.289973 0.851297 BFGS: 106 16:09:47 -145.466921 0.848653 BFGS: 107 16:09:48 -145.643916 0.845984 BFGS: 108 16:09:49 -145.820950 0.843289 BFGS: 109 16:09:49 -145.998017 0.840567 BFGS: 110 16:09:50 -146.175112 0.837819 BFGS: 111 16:09:51 -146.352227 0.835043 BFGS: 112 16:09:51 -146.529357 0.832238 BFGS: 113 16:09:52 -146.706494 0.829406 BFGS: 114 16:09:53 -146.883633 0.826544 BFGS: 115 16:09:53 -147.060766 0.823652 BFGS: 116 16:09:54 -147.237885 0.820730 BFGS: 117 16:09:54 -147.414985 0.817777 BFGS: 118 16:09:55 -147.592057 0.814792 BFGS: 119 16:09:55 -147.769093 0.811775 BFGS: 120 16:09:56 -147.946087 0.808725 BFGS: 121 16:09:57 -148.123031 0.805642 BFGS: 122 16:09:57 -148.299915 0.802525 BFGS: 123 16:09:58 -148.476732 0.799373 BFGS: 124 16:09:58 -148.653474 0.796186 BFGS: 125 16:09:58 -148.830205 0.793642 BFGS: 126 16:09:59 -149.006742 0.790371 BFGS: 127 16:09:59 -149.183187 0.787064 BFGS: 128 16:10:00 -149.359601 0.784401 BFGS: 129 16:10:00 -149.536015 0.781598 BFGS: 130 16:10:01 -149.712248 0.778175 BFGS: 131 16:10:01 -149.888346 0.774713 BFGS: 132 16:10:02 -150.064297 0.771210 BFGS: 133 16:10:02 -150.240092 0.767666 BFGS: 134 16:10:02 -150.415719 0.764080 BFGS: 135 16:10:03 -150.591166 0.760450 BFGS: 136 16:10:04 -150.766423 0.756777 BFGS: 137 16:10:04 -150.941478 0.753059 BFGS: 138 16:10:05 -151.116319 0.749295 BFGS: 139 16:10:05 -151.290933 0.745484 BFGS: 140 16:10:06 -151.465310 0.741626 BFGS: 141 16:10:06 -151.639436 0.738942 BFGS: 142 16:10:07 -151.813298 0.739956 BFGS: 143 16:10:07 -151.986884 0.740903 BFGS: 144 16:10:07 -152.160179 0.741780 BFGS: 145 16:10:08 -152.333171 0.742587 BFGS: 146 16:10:09 -152.505845 0.743322 BFGS: 147 16:10:09 -152.678187 0.743984 BFGS: 148 16:10:10 -152.850183 0.744572 BFGS: 149 16:10:11 -153.021817 0.745083 BFGS: 150 16:10:11 -153.193074 0.745518 BFGS: 151 16:10:11 -153.363939 0.745873 BFGS: 152 16:10:12 -153.534396 0.746148 BFGS: 153 16:10:13 -153.704428 0.746340 BFGS: 154 16:10:13 -153.874019 0.746449 BFGS: 155 16:10:14 -154.043152 0.746473 BFGS: 156 16:10:14 -154.211810 0.746410 BFGS: 157 16:10:14 -154.379974 0.746259 BFGS: 158 16:10:15 -154.547644 0.746017 BFGS: 159 16:10:16 -154.714772 0.745686 BFGS: 160 16:10:16 -154.881354 0.745261 BFGS: 161 16:10:17 -155.047371 0.744740 BFGS: 162 16:10:17 -155.212802 0.744122 BFGS: 163 16:10:18 -155.377626 0.743404 BFGS: 164 16:10:19 -155.541824 0.742584 BFGS: 165 16:10:19 -155.705372 0.741661 BFGS: 166 16:10:20 -155.868251 0.740633 BFGS: 167 16:10:20 -156.030437 0.739497 BFGS: 168 16:10:21 -156.191908 0.738251 BFGS: 169 16:10:21 -156.352642 0.736893 BFGS: 170 16:10:22 -156.512614 0.735421 BFGS: 171 16:10:22 -156.671802 0.733833 BFGS: 172 16:10:23 -156.830180 0.732127 BFGS: 173 16:10:23 -156.987777 0.730315 BFGS: 174 16:10:24 -157.144516 0.728490 BFGS: 175 16:10:24 -157.300393 0.726422 BFGS: 176 16:10:25 -157.455361 0.724226 BFGS: 177 16:10:25 -157.609392 0.721900 BFGS: 178 16:10:26 -157.762459 0.719440 BFGS: 179 16:10:26 -157.914567 0.716913 BFGS: 180 16:10:27 -158.065618 0.714185 BFGS: 181 16:10:27 -158.215627 0.711314 BFGS: 182 16:10:28 -158.364565 0.708300 BFGS: 183 16:10:29 -158.512398 0.705138 BFGS: 184 16:10:29 -158.659096 0.701827 BFGS: 185 16:10:30 -158.804626 0.698362 BFGS: 186 16:10:31 -158.948982 0.695149 BFGS: 187 16:10:31 -159.092121 0.691393 BFGS: 188 16:10:32 -159.234020 0.687474 BFGS: 189 16:10:32 -159.374642 0.683388 BFGS: 190 16:10:33 -159.513948 0.679133 BFGS: 191 16:10:33 -159.651898 0.674706 BFGS: 192 16:10:33 -159.788453 0.670103 BFGS: 193 16:10:34 -159.923576 0.665321 BFGS: 194 16:10:34 -160.057227 0.660356 BFGS: 195 16:10:35 -160.189367 0.655205 BFGS: 196 16:10:35 -160.319956 0.649863 BFGS: 197 16:10:36 -160.448962 0.644183 BFGS: 198 16:10:36 -160.576340 0.638456 BFGS: 199 16:10:37 -160.702044 0.632527 BFGS: 200 16:10:38 -160.826031 0.626393 BFGS: 201 16:10:38 -160.948261 0.620048 BFGS: 202 16:10:39 -161.068689 0.613488 BFGS: 203 16:10:39 -161.187270 0.606709 BFGS: 204 16:10:40 -161.303960 0.599706 BFGS: 205 16:10:40 -161.418784 0.592506 BFGS: 206 16:10:41 -161.531547 0.585060 BFGS: 207 16:10:41 -161.642296 0.577373 BFGS: 208 16:10:42 -161.750979 0.569441 BFGS: 209 16:10:43 -161.857543 0.561258 BFGS: 210 16:10:44 -161.961952 0.552734 BFGS: 211 16:10:44 -162.064099 0.544044 BFGS: 212 16:10:45 -162.163978 0.535085 BFGS: 213 16:10:45 -162.261588 0.525898 BFGS: 214 16:10:46 -162.356774 0.516398 BFGS: 215 16:10:46 -162.449531 0.506607 BFGS: 216 16:10:47 -162.539799 0.496517 BFGS: 217 16:10:47 -162.627515 0.486120 BFGS: 218 16:10:48 -162.712618 0.475409 BFGS: 219 16:10:48 -162.795044 0.464372 BFGS: 220 16:10:49 -162.874728 0.453002 BFGS: 221 16:10:50 -162.951683 0.441463 BFGS: 222 16:10:50 -163.025746 0.429412 BFGS: 223 16:10:51 -163.096873 0.416992 BFGS: 224 16:10:52 -163.164992 0.404187 BFGS: 225 16:10:53 -163.230029 0.390982 BFGS: 226 16:10:53 -163.291908 0.377360 BFGS: 227 16:10:54 -163.350551 0.363301 BFGS: 228 16:10:55 -163.405877 0.348782 BFGS: 229 16:10:55 -163.457804 0.333778 BFGS: 230 16:10:56 -163.506245 0.318257 BFGS: 231 16:10:57 -163.551112 0.302181 BFGS: 232 16:10:57 -163.592313 0.285506 BFGS: 233 16:10:58 -163.629753 0.268174 BFGS: 234 16:10:59 -163.663335 0.250108 BFGS: 235 16:11:00 -163.692959 0.231208 BFGS: 236 16:11:00 -163.718531 0.211326 BFGS: 237 16:11:01 -163.739967 0.190234 BFGS: 238 16:11:02 -163.757223 0.167534 BFGS: 239 16:11:02 -163.770468 0.142487 BFGS: 240 16:11:03 -163.780136 0.118709 BFGS: 241 16:11:04 -163.786836 0.124343 BFGS: 242 16:11:04 -163.802589 0.122797 BFGS: 243 16:11:05 -163.828103 0.099675 BFGS: 244 16:11:05 -163.841759 0.078686 BFGS: 245 16:11:06 -163.851896 0.058590 BFGS: 246 16:11:06 -163.859239 0.039520 BFGS: 247 16:11:07 -163.863778 0.020111 BFGS: 248 16:11:07 -163.865434 0.006602 BFGS: 249 16:11:08 -163.865489 0.004786 BFGS: 250 16:11:08 -163.865544 0.000920 BFGS: 251 16:11:09 -163.865546 0.000363 BFGS: 252 16:11:10 -163.865546 0.000028 BFGS: 253 16:11:10 -163.865546 0.000004 BFGS: 254 16:11:11 -163.865546 0.000000 BFGS: 255 16:11:11 -163.865546 0.000000 Minimization converged after 255 steps. Maximum force component: 6.9577095825871965e-09 eV/Angstrom Maximum stress component: 3.113144770852267e-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] [0.00000000e+00 7.36167245e-17 7.36167245e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.05291741e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.36167245e-17 7.36167245e-17] [5.00000000e-01 7.36167245e-17 5.00000000e-01] [0.00000000e+00 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] [1.65487420e-33 8.21103193e-01 1.16680183e-01] [0.00000000e+00 1.78896807e-01 8.83319817e-01] [1.06161821e-33 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] [8.48935374e-34 6.78896807e-01 6.16680183e-01] [1.89006532e-33 3.21103193e-01 6.16680183e-01] [0.00000000e+00 6.78896807e-01 3.83319817e-01] [0.00000000e+00 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] [3.39426502e-34 6.16680183e-01 8.21103193e-01] [6.90513533e-34 6.16680183e-01 1.78896807e-01] [0.00000000e+00 3.83319817e-01 8.21103193e-01] [0.00000000e+00 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] [1.04616693e-33 1.16680183e-01 3.21103193e-01] [1.88290731e-33 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, 6.944947202139537e-33, 3.113296221583606e-32], [9.690532912820214e-32, 10.80470500388157, 6.2413131332183175e-18], [-2.9753268951163995e-32, 6.241313133218328e-18, 10.80470500388157]]) forces = [[-5.54909464e-32 -1.99767407e-31 -7.21382303e-32] [-1.94218312e-31 -4.43927571e-32 -9.98837036e-32] [ 2.83003827e-31 -1.33178271e-31 -1.94218312e-32] [-2.77454732e-31 -1.55374650e-31 -6.93636830e-32] [-3.85662078e-31 1.30403724e-31 -4.16182098e-32] [-8.87855143e-32 -7.76873250e-32 -4.99418518e-32] [ 4.43927571e-32 5.54909464e-32 8.87855143e-32] [ 2.24738333e-31 -4.43927571e-32 2.21963786e-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] [-4.71673044e-32 6.95770958e-09 -2.99515701e-09] [ 2.77454732e-32 -6.95770958e-09 -2.99515701e-09] [-2.49709258e-32 6.95770958e-09 2.99515701e-09] [-7.06502259e-41 -6.95770958e-09 2.99515701e-09] [-2.99515701e-09 4.01914006e-27 6.95770958e-09] [-2.99515701e-09 -4.01908422e-27 -6.95770958e-09] [ 2.99515701e-09 4.01908110e-27 6.95770958e-09] [ 2.99515701e-09 -4.01910537e-27 -6.95770958e-09] [ 6.95770958e-09 -2.99515701e-09 -1.73018167e-27] [-6.95770958e-09 -2.99515701e-09 -1.73013589e-27] [ 6.95770958e-09 2.99515701e-09 1.73014837e-27] [-6.95770958e-09 2.99515701e-09 1.73015947e-27] [ 6.95770958e-09 1.73017889e-27 2.99515701e-09] [-6.95770958e-09 1.73015392e-27 2.99515701e-09] [ 6.95770958e-09 -1.73014282e-27 -2.99515701e-09] [-6.95770958e-09 -1.73015115e-27 -2.99515701e-09] [-7.70331735e-42 -2.99515701e-09 -6.95770958e-09] [-3.32945679e-32 -2.99515701e-09 6.95770958e-09] [-2.21963785e-32 2.99515701e-09 -6.95770958e-09] [-8.32364196e-33 2.99515701e-09 6.95770958e-09] [-2.99515701e-09 6.95770958e-09 4.01914387e-27] [-2.99515701e-09 -6.95770958e-09 -4.01908561e-27] [ 2.99515701e-09 6.95770958e-09 4.01911058e-27] [ 2.99515701e-09 -6.95770958e-09 -4.01907451e-27] [-2.77454725e-33 6.95770958e-09 -2.99515701e-09] [ 1.66472839e-32 -6.95770958e-09 -2.99515701e-09] [ 2.77454733e-32 6.95770958e-09 2.99515701e-09] [-2.77454733e-32 -6.95770958e-09 2.99515701e-09] [-2.99515701e-09 4.01907416e-27 6.95770958e-09] [-2.99515701e-09 -4.01905994e-27 -6.95770958e-09] [ 2.99515701e-09 4.01909115e-27 6.95770958e-09] [ 2.99515701e-09 -4.01914387e-27 -6.95770958e-09] [ 6.95770958e-09 -2.99515701e-09 -1.73013450e-27] [-6.95770958e-09 -2.99515701e-09 -1.73013450e-27] [ 6.95770958e-09 2.99515701e-09 1.73014560e-27] [-6.95770958e-09 2.99515701e-09 1.73012340e-27] [ 6.95770958e-09 1.73016918e-27 2.99515701e-09] [-6.95770958e-09 1.73015670e-27 2.99515701e-09] [ 6.95770958e-09 -1.73011508e-27 -2.99515701e-09] [-6.95770958e-09 -1.73010120e-27 -2.99515701e-09] [ 5.54909464e-32 -2.99515701e-09 -6.95770958e-09] [ 5.54909460e-33 -2.99515701e-09 6.95770958e-09] [ 2.77454733e-32 2.99515701e-09 -6.95770958e-09] [-2.21963786e-32 2.99515701e-09 6.95770958e-09] [-2.99515701e-09 6.95770958e-09 4.01911613e-27] [-2.99515701e-09 -6.95770958e-09 -4.01904954e-27] [ 2.99515701e-09 6.95770958e-09 4.01911613e-27] [ 2.99515701e-09 -6.95770958e-09 -4.01911058e-27] [-3.32945678e-32 6.95770958e-09 -2.99515701e-09] [-6.10400411e-32 -6.95770958e-09 -2.99515701e-09] [ 7.76873250e-32 6.95770958e-09 2.99515701e-09] [-1.10981894e-32 -6.95770958e-09 2.99515701e-09] [-2.99515701e-09 4.01914942e-27 6.95770958e-09] [-2.99515701e-09 -4.01908561e-27 -6.95770958e-09] [ 2.99515701e-09 4.01910295e-27 6.95770958e-09] [ 2.99515701e-09 -4.01909948e-27 -6.95770958e-09] [ 6.95770958e-09 -2.99515701e-09 -1.73016779e-27] [-6.95770958e-09 -2.99515701e-09 -1.73015670e-27] [ 6.95770958e-09 2.99515701e-09 1.73015670e-27] [-6.95770958e-09 2.99515701e-09 1.73020109e-27] [ 6.95770958e-09 1.73020664e-27 2.99515701e-09] [-6.95770958e-09 1.73005126e-27 2.99515701e-09] [ 6.95770958e-09 -1.73012895e-27 -2.99515701e-09] [-6.95770958e-09 -1.73009843e-27 -2.99515701e-09] [-3.32945679e-32 -2.99515701e-09 -6.95770958e-09] [ 1.94218312e-32 -2.99515701e-09 6.95770958e-09] [ 3.32945679e-32 2.99515701e-09 -6.95770958e-09] [-1.10981893e-32 2.99515701e-09 6.95770958e-09] [-2.99515701e-09 6.95770958e-09 4.01912722e-27] [-2.99515701e-09 -6.95770958e-09 -4.01909393e-27] [ 2.99515701e-09 6.95770958e-09 4.01909393e-27] [ 2.99515701e-09 -6.95770958e-09 -4.01912167e-27] [ 2.77454733e-32 6.95770958e-09 -2.99515701e-09] [-3.19072942e-32 -6.95770958e-09 -2.99515701e-09] [-3.32945678e-32 6.95770958e-09 2.99515701e-09] [ 2.47975166e-32 -6.95770958e-09 2.99515701e-09] [-2.99515701e-09 4.01910225e-27 6.95770958e-09] [-2.99515701e-09 -4.01915219e-27 -6.95770958e-09] [ 2.99515701e-09 4.01910780e-27 6.95770958e-09] [ 2.99515701e-09 -4.01909948e-27 -6.95770958e-09] [ 6.95770958e-09 -2.99515701e-09 -1.73007623e-27] [-6.95770958e-09 -2.99515701e-09 -1.73015808e-27] [ 6.95770958e-09 2.99515701e-09 1.73014005e-27] [-6.95770958e-09 2.99515701e-09 1.73019693e-27] [ 6.95770958e-09 1.73014005e-27 2.99515701e-09] [-6.95770958e-09 1.73013450e-27 2.99515701e-09] [ 6.95770958e-09 -1.73012895e-27 -2.99515701e-09] [-6.95770958e-09 -1.73011230e-27 -2.99515701e-09] [ 4.02309361e-32 -2.99515701e-09 -6.95770958e-09] [ 2.86558715e-32 -2.99515701e-09 6.95770958e-09] [ 8.32364201e-33 2.99515701e-09 -6.95770958e-09] [-4.16182098e-32 2.99515701e-09 6.95770958e-09] [-2.99515701e-09 6.95770958e-09 4.01908838e-27] [-2.99515701e-09 -6.95770958e-09 -4.01907589e-27] [ 2.99515701e-09 6.95770958e-09 4.01908838e-27] [ 2.99515701e-09 -6.95770958e-09 -4.01910503e-27]] stress = [-3.11314477e-10 -3.11314477e-10 -3.11314477e-10 -1.78984673e-27 4.92721386e-34 7.61824284e-52] energy per atom = -1.4630852337945226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0