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 17:15:31 -123.810174 1.4647 BFGS: 1 17:15:31 -124.079043 1.4680 BFGS: 2 17:15:31 -124.691723 1.4735 BFGS: 3 17:15:31 -125.271805 1.4762 BFGS: 4 17:15:31 -125.823322 1.4764 BFGS: 5 17:15:31 -126.349525 1.4748 BFGS: 6 17:15:31 -126.851868 1.4704 BFGS: 7 17:15:31 -127.331379 1.4639 BFGS: 8 17:15:31 -127.788639 1.4555 BFGS: 9 17:15:31 -128.223825 1.4451 BFGS: 10 17:15:32 -128.636819 1.4330 BFGS: 11 17:15:32 -129.027310 1.4192 BFGS: 12 17:15:32 -129.394891 1.4037 BFGS: 13 17:15:32 -129.739149 1.3868 BFGS: 14 17:15:32 -130.059755 1.3686 BFGS: 15 17:15:32 -130.356559 1.3493 BFGS: 16 17:15:32 -130.629671 1.3289 BFGS: 17 17:15:32 -130.879550 1.3078 BFGS: 18 17:15:32 -131.107074 1.2863 BFGS: 19 17:15:32 -131.313586 1.2645 BFGS: 20 17:15:33 -131.501134 1.2434 BFGS: 21 17:15:33 -131.671726 1.2220 BFGS: 22 17:15:33 -131.828082 1.2014 BFGS: 23 17:15:33 -131.973018 1.1817 BFGS: 24 17:15:33 -132.109411 1.1630 BFGS: 25 17:15:33 -132.239987 1.1456 BFGS: 26 17:15:33 -132.367133 1.1296 BFGS: 27 17:15:33 -132.492788 1.1150 BFGS: 28 17:15:33 -132.618425 1.1016 BFGS: 29 17:15:33 -132.745087 1.0896 BFGS: 30 17:15:34 -132.873456 1.0787 BFGS: 31 17:15:34 -133.004032 1.0694 BFGS: 32 17:15:34 -133.136830 1.0604 BFGS: 33 17:15:34 -133.272012 1.0523 BFGS: 34 17:15:34 -133.409558 1.0448 BFGS: 35 17:15:34 -133.549392 1.0381 BFGS: 36 17:15:34 -133.691405 1.0318 BFGS: 37 17:15:34 -133.835472 1.0261 BFGS: 38 17:15:34 -133.981462 1.0207 BFGS: 39 17:15:34 -134.129245 1.0158 BFGS: 40 17:15:35 -134.278696 1.0112 BFGS: 41 17:15:35 -134.429695 1.0068 BFGS: 42 17:15:35 -134.582133 1.0027 BFGS: 43 17:15:35 -134.735907 0.9989 BFGS: 44 17:15:35 -134.890924 0.9952 BFGS: 45 17:15:35 -135.047097 0.9917 BFGS: 46 17:15:35 -135.204349 0.9884 BFGS: 47 17:15:35 -135.362641 0.9858 BFGS: 48 17:15:35 -135.521824 0.9827 BFGS: 49 17:15:36 -135.681888 0.9798 BFGS: 50 17:15:36 -135.842780 0.9769 BFGS: 51 17:15:36 -136.004450 0.9741 BFGS: 52 17:15:36 -136.166881 0.9720 BFGS: 53 17:15:36 -136.330001 0.9694 BFGS: 54 17:15:36 -136.493847 0.9675 BFGS: 55 17:15:36 -136.658181 0.9649 BFGS: 56 17:15:36 -136.823137 0.9630 BFGS: 57 17:15:36 -136.988670 0.9605 BFGS: 58 17:15:36 -137.154715 0.9581 BFGS: 59 17:15:37 -137.321249 0.9557 BFGS: 60 17:15:37 -137.488250 0.9534 BFGS: 61 17:15:37 -137.655695 0.9510 BFGS: 62 17:15:37 -137.823567 0.9487 BFGS: 63 17:15:37 -137.991848 0.9465 BFGS: 64 17:15:37 -138.160520 0.9442 BFGS: 65 17:15:37 -138.329568 0.9420 BFGS: 66 17:15:37 -138.498977 0.9397 BFGS: 67 17:15:37 -138.668733 0.9375 BFGS: 68 17:15:37 -138.838825 0.9353 BFGS: 69 17:15:38 -139.009238 0.9331 BFGS: 70 17:15:38 -139.179962 0.9309 BFGS: 71 17:15:38 -139.350986 0.9287 BFGS: 72 17:15:38 -139.522300 0.9265 BFGS: 73 17:15:38 -139.693893 0.9244 BFGS: 74 17:15:38 -139.865756 0.9222 BFGS: 75 17:15:38 -140.037880 0.9200 BFGS: 76 17:15:38 -140.210257 0.9178 BFGS: 77 17:15:38 -140.382877 0.9156 BFGS: 78 17:15:39 -140.555734 0.9134 BFGS: 79 17:15:39 -140.728820 0.9112 BFGS: 80 17:15:39 -140.902127 0.9090 BFGS: 81 17:15:39 -141.075648 0.9068 BFGS: 82 17:15:39 -141.249376 0.9046 BFGS: 83 17:15:39 -141.423304 0.9023 BFGS: 84 17:15:39 -141.597431 0.9004 BFGS: 85 17:15:39 -141.771686 0.8982 BFGS: 86 17:15:39 -141.946130 0.8959 BFGS: 87 17:15:39 -142.120821 0.8943 BFGS: 88 17:15:40 -142.295738 0.8920 BFGS: 89 17:15:40 -142.470812 0.8897 BFGS: 90 17:15:40 -142.646035 0.8873 BFGS: 91 17:15:40 -142.821403 0.8850 BFGS: 92 17:15:40 -142.996952 0.8833 BFGS: 93 17:15:40 -143.172666 0.8809 BFGS: 94 17:15:40 -143.348506 0.8785 BFGS: 95 17:15:40 -143.524467 0.8761 BFGS: 96 17:15:40 -143.700542 0.8737 BFGS: 97 17:15:41 -143.876726 0.8713 BFGS: 98 17:15:41 -144.053079 0.8691 BFGS: 99 17:15:41 -144.229553 0.8667 BFGS: 100 17:15:41 -144.406111 0.8642 BFGS: 101 17:15:41 -144.582747 0.8616 BFGS: 102 17:15:41 -144.759457 0.8591 BFGS: 103 17:15:41 -144.936235 0.8565 BFGS: 104 17:15:41 -145.113075 0.8539 BFGS: 105 17:15:41 -145.289973 0.8513 BFGS: 106 17:15:41 -145.466921 0.8487 BFGS: 107 17:15:42 -145.643916 0.8460 BFGS: 108 17:15:42 -145.820950 0.8433 BFGS: 109 17:15:42 -145.998017 0.8406 BFGS: 110 17:15:42 -146.175112 0.8378 BFGS: 111 17:15:42 -146.352227 0.8350 BFGS: 112 17:15:42 -146.529357 0.8322 BFGS: 113 17:15:42 -146.706494 0.8294 BFGS: 114 17:15:42 -146.883633 0.8265 BFGS: 115 17:15:42 -147.060766 0.8237 BFGS: 116 17:15:43 -147.237885 0.8207 BFGS: 117 17:15:43 -147.414985 0.8178 BFGS: 118 17:15:43 -147.592057 0.8148 BFGS: 119 17:15:43 -147.769093 0.8118 BFGS: 120 17:15:43 -147.946087 0.8087 BFGS: 121 17:15:43 -148.123031 0.8056 BFGS: 122 17:15:43 -148.299915 0.8025 BFGS: 123 17:15:43 -148.476732 0.7994 BFGS: 124 17:15:43 -148.653474 0.7962 BFGS: 125 17:15:43 -148.830205 0.7936 BFGS: 126 17:15:44 -149.006742 0.7904 BFGS: 127 17:15:44 -149.183187 0.7871 BFGS: 128 17:15:44 -149.359601 0.7844 BFGS: 129 17:15:44 -149.536015 0.7816 BFGS: 130 17:15:44 -149.712248 0.7782 BFGS: 131 17:15:44 -149.888346 0.7747 BFGS: 132 17:15:44 -150.064297 0.7712 BFGS: 133 17:15:44 -150.240092 0.7677 BFGS: 134 17:15:44 -150.415719 0.7641 BFGS: 135 17:15:45 -150.591166 0.7605 BFGS: 136 17:15:45 -150.766423 0.7568 BFGS: 137 17:15:45 -150.941478 0.7531 BFGS: 138 17:15:45 -151.116319 0.7493 BFGS: 139 17:15:45 -151.290933 0.7455 BFGS: 140 17:15:45 -151.465310 0.7416 BFGS: 141 17:15:45 -151.639436 0.7389 BFGS: 142 17:15:45 -151.813298 0.7400 BFGS: 143 17:15:45 -151.986884 0.7409 BFGS: 144 17:15:45 -152.160179 0.7418 BFGS: 145 17:15:46 -152.333171 0.7426 BFGS: 146 17:15:46 -152.505845 0.7433 BFGS: 147 17:15:46 -152.678187 0.7440 BFGS: 148 17:15:46 -152.850183 0.7446 BFGS: 149 17:15:46 -153.021817 0.7451 BFGS: 150 17:15:46 -153.193074 0.7455 BFGS: 151 17:15:46 -153.363939 0.7459 BFGS: 152 17:15:46 -153.534396 0.7461 BFGS: 153 17:15:46 -153.704428 0.7463 BFGS: 154 17:15:46 -153.874019 0.7464 BFGS: 155 17:15:47 -154.043152 0.7465 BFGS: 156 17:15:47 -154.211810 0.7464 BFGS: 157 17:15:47 -154.379974 0.7463 BFGS: 158 17:15:47 -154.547644 0.7460 BFGS: 159 17:15:47 -154.714772 0.7457 BFGS: 160 17:15:47 -154.881354 0.7453 BFGS: 161 17:15:47 -155.047371 0.7447 BFGS: 162 17:15:47 -155.212802 0.7441 BFGS: 163 17:15:47 -155.377626 0.7434 BFGS: 164 17:15:48 -155.541824 0.7426 BFGS: 165 17:15:48 -155.705372 0.7417 BFGS: 166 17:15:48 -155.868251 0.7406 BFGS: 167 17:15:48 -156.030437 0.7395 BFGS: 168 17:15:48 -156.191908 0.7383 BFGS: 169 17:15:48 -156.352642 0.7369 BFGS: 170 17:15:48 -156.512614 0.7354 BFGS: 171 17:15:48 -156.671802 0.7338 BFGS: 172 17:15:48 -156.830180 0.7321 BFGS: 173 17:15:49 -156.987777 0.7303 BFGS: 174 17:15:49 -157.144516 0.7285 BFGS: 175 17:15:49 -157.300393 0.7264 BFGS: 176 17:15:49 -157.455361 0.7242 BFGS: 177 17:15:49 -157.609392 0.7219 BFGS: 178 17:15:49 -157.762459 0.7194 BFGS: 179 17:15:49 -157.914567 0.7169 BFGS: 180 17:15:49 -158.065618 0.7142 BFGS: 181 17:15:49 -158.215627 0.7113 BFGS: 182 17:15:49 -158.364565 0.7083 BFGS: 183 17:15:50 -158.512398 0.7051 BFGS: 184 17:15:50 -158.659096 0.7018 BFGS: 185 17:15:50 -158.804626 0.6984 BFGS: 186 17:15:50 -158.948982 0.6951 BFGS: 187 17:15:50 -159.092121 0.6914 BFGS: 188 17:15:50 -159.234020 0.6875 BFGS: 189 17:15:50 -159.374642 0.6834 BFGS: 190 17:15:50 -159.513948 0.6791 BFGS: 191 17:15:50 -159.651898 0.6747 BFGS: 192 17:15:51 -159.788453 0.6701 BFGS: 193 17:15:51 -159.923576 0.6653 BFGS: 194 17:15:51 -160.057227 0.6604 BFGS: 195 17:15:51 -160.189367 0.6552 BFGS: 196 17:15:51 -160.319956 0.6499 BFGS: 197 17:15:51 -160.448962 0.6442 BFGS: 198 17:15:51 -160.576340 0.6385 BFGS: 199 17:15:51 -160.702044 0.6325 BFGS: 200 17:15:51 -160.826031 0.6264 BFGS: 201 17:15:52 -160.948261 0.6200 BFGS: 202 17:15:52 -161.068689 0.6135 BFGS: 203 17:15:52 -161.187270 0.6067 BFGS: 204 17:15:52 -161.303960 0.5997 BFGS: 205 17:15:52 -161.418784 0.5925 BFGS: 206 17:15:52 -161.531547 0.5851 BFGS: 207 17:15:52 -161.642296 0.5774 BFGS: 208 17:15:52 -161.750979 0.5694 BFGS: 209 17:15:52 -161.857543 0.5613 BFGS: 210 17:15:52 -161.961952 0.5527 BFGS: 211 17:15:53 -162.064099 0.5440 BFGS: 212 17:15:53 -162.163978 0.5351 BFGS: 213 17:15:53 -162.261588 0.5259 BFGS: 214 17:15:53 -162.356774 0.5164 BFGS: 215 17:15:53 -162.449531 0.5066 BFGS: 216 17:15:53 -162.539799 0.4965 BFGS: 217 17:15:53 -162.627515 0.4861 BFGS: 218 17:15:53 -162.712618 0.4754 BFGS: 219 17:15:54 -162.795044 0.4644 BFGS: 220 17:15:54 -162.874728 0.4530 BFGS: 221 17:15:54 -162.951683 0.4415 BFGS: 222 17:15:54 -163.025746 0.4294 BFGS: 223 17:15:54 -163.096873 0.4170 BFGS: 224 17:15:54 -163.164992 0.4042 BFGS: 225 17:15:54 -163.230029 0.3910 BFGS: 226 17:15:54 -163.291908 0.3774 BFGS: 227 17:15:55 -163.350551 0.3633 BFGS: 228 17:15:55 -163.405877 0.3488 BFGS: 229 17:15:55 -163.457804 0.3338 BFGS: 230 17:15:55 -163.506245 0.3183 BFGS: 231 17:15:55 -163.551112 0.3022 BFGS: 232 17:15:55 -163.592313 0.2855 BFGS: 233 17:15:55 -163.629753 0.2682 BFGS: 234 17:15:55 -163.663335 0.2501 BFGS: 235 17:15:55 -163.692959 0.2312 BFGS: 236 17:15:56 -163.718531 0.2113 BFGS: 237 17:15:56 -163.739967 0.1902 BFGS: 238 17:15:56 -163.757223 0.1675 BFGS: 239 17:15:56 -163.770468 0.1425 BFGS: 240 17:15:56 -163.780136 0.1187 BFGS: 241 17:15:56 -163.786836 0.1243 BFGS: 242 17:15:56 -163.802589 0.1228 BFGS: 243 17:15:56 -163.828103 0.0997 BFGS: 244 17:15:56 -163.841759 0.0787 BFGS: 245 17:15:57 -163.851896 0.0586 BFGS: 246 17:15:57 -163.859239 0.0395 BFGS: 247 17:15:57 -163.863778 0.0201 BFGS: 248 17:15:57 -163.865434 0.0066 BFGS: 249 17:15:57 -163.865489 0.0048 BFGS: 250 17:15:57 -163.865544 0.0009 BFGS: 251 17:15:57 -163.865546 0.0004 BFGS: 252 17:15:57 -163.865546 0.0000 BFGS: 253 17:15:58 -163.865546 0.0000 BFGS: 254 17:15:58 -163.865546 0.0000 BFGS: 255 17:15:58 -163.865546 0.0000 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