element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 12:42:21 -87.633112 21.538619 BFGS: 1 12:42:21 -90.867965 21.493802 BFGS: 2 12:42:21 -93.860182 20.869464 BFGS: 3 12:42:21 -96.888497 20.402391 BFGS: 4 12:42:21 -99.863914 19.975894 BFGS: 5 12:42:21 -102.766833 19.446683 BFGS: 6 12:42:21 -105.590823 19.049585 BFGS: 7 12:42:21 -108.339069 18.618241 BFGS: 8 12:42:22 -111.020545 18.198716 BFGS: 9 12:42:22 -113.632279 17.847797 BFGS: 10 12:42:22 -116.173337 17.511658 BFGS: 11 12:42:22 -118.647627 17.181381 BFGS: 12 12:42:22 -121.064077 16.854943 BFGS: 13 12:42:22 -123.415397 16.536777 BFGS: 14 12:42:22 -125.704648 16.225072 BFGS: 15 12:42:22 -127.938155 15.916272 BFGS: 16 12:42:23 -130.120345 15.614284 BFGS: 17 12:42:23 -132.249113 15.315708 BFGS: 18 12:42:23 -134.330657 15.018183 BFGS: 19 12:42:23 -136.369452 14.727850 BFGS: 20 12:42:23 -138.365019 14.436405 BFGS: 21 12:42:23 -140.317619 14.152984 BFGS: 22 12:42:23 -142.227400 13.869987 BFGS: 23 12:42:23 -144.096719 13.594216 BFGS: 24 12:42:23 -145.925496 13.320065 BFGS: 25 12:42:24 -147.714059 13.050424 BFGS: 26 12:42:24 -149.462959 12.785340 BFGS: 27 12:42:24 -151.173161 12.522718 BFGS: 28 12:42:24 -152.846123 12.264583 BFGS: 29 12:42:24 -154.481498 12.010822 BFGS: 30 12:42:24 -156.079468 11.758221 BFGS: 31 12:42:24 -157.641607 11.512949 BFGS: 32 12:42:25 -159.167934 11.267382 BFGS: 33 12:42:25 -160.659478 11.027634 BFGS: 34 12:42:25 -162.116357 10.791213 BFGS: 35 12:42:25 -163.538890 10.556024 BFGS: 36 12:42:25 -164.928556 10.327911 BFGS: 37 12:42:26 -166.285731 10.105157 BFGS: 38 12:42:26 -167.615516 9.892455 BFGS: 39 12:42:26 -168.931719 9.812969 BFGS: 40 12:42:26 -170.251725 9.818020 BFGS: 41 12:42:26 -171.596879 9.837480 BFGS: 42 12:42:26 -173.065456 9.867583 BFGS: 43 12:42:27 -174.381528 9.846603 BFGS: 44 12:42:27 -175.642169 9.821598 BFGS: 45 12:42:27 -176.893039 9.807721 BFGS: 46 12:42:27 -178.139997 9.807207 BFGS: 47 12:42:27 -179.386058 9.802341 BFGS: 48 12:42:27 -180.630494 9.799576 BFGS: 49 12:42:28 -181.875447 9.801163 BFGS: 50 12:42:28 -183.167987 9.811725 BFGS: 51 12:42:28 -184.411523 9.802676 BFGS: 52 12:42:28 -185.696686 9.800940 BFGS: 53 12:42:28 -186.991198 9.802508 BFGS: 54 12:42:29 -188.244223 9.779891 BFGS: 55 12:42:29 -189.521463 9.767221 BFGS: 56 12:42:29 -190.798771 9.753134 BFGS: 57 12:42:29 -192.078673 9.736542 BFGS: 58 12:42:29 -193.356636 9.717242 BFGS: 59 12:42:29 -194.632702 9.695608 BFGS: 60 12:42:30 -195.910313 9.671922 BFGS: 61 12:42:30 -197.186684 9.646021 BFGS: 62 12:42:30 -198.463927 9.618063 BFGS: 63 12:42:30 -199.744373 9.587903 BFGS: 64 12:42:30 -201.026881 9.555207 BFGS: 65 12:42:31 -202.311932 9.520783 BFGS: 66 12:42:31 -203.603783 9.485178 BFGS: 67 12:42:31 -204.898694 9.447042 BFGS: 68 12:42:31 -206.194229 9.409338 BFGS: 69 12:42:31 -207.514848 9.370057 BFGS: 70 12:42:31 -208.845323 9.327863 BFGS: 71 12:42:32 -210.174811 9.280641 BFGS: 72 12:42:32 -211.483526 9.232368 BFGS: 73 12:42:32 -212.747768 9.177610 BFGS: 74 12:42:32 -213.992965 9.122130 BFGS: 75 12:42:32 -215.241619 9.061325 BFGS: 76 12:42:32 -216.509749 8.988134 BFGS: 77 12:42:33 -217.793787 8.913976 BFGS: 78 12:42:33 -219.037965 8.820437 BFGS: 79 12:42:33 -220.311154 8.702540 BFGS: 80 12:42:33 -221.437579 8.614777 BFGS: 81 12:42:33 -222.598643 8.500773 BFGS: 82 12:42:33 -223.724703 8.380402 BFGS: 83 12:42:34 -224.809271 8.255081 BFGS: 84 12:42:34 -225.866245 8.126982 BFGS: 85 12:42:34 -226.920037 7.992169 BFGS: 86 12:42:34 -227.981835 7.845795 BFGS: 87 12:42:34 -229.053235 7.685004 BFGS: 88 12:42:35 -230.129325 7.507588 BFGS: 89 12:42:35 -231.189597 7.307555 BFGS: 90 12:42:35 -232.382514 7.113959 BFGS: 91 12:42:35 -233.478231 6.888326 BFGS: 92 12:42:35 -234.559674 6.642934 BFGS: 93 12:42:35 -235.598911 6.368480 BFGS: 94 12:42:36 -236.570517 6.079503 BFGS: 95 12:42:36 -237.481352 5.763381 BFGS: 96 12:42:36 -238.328935 5.422974 BFGS: 97 12:42:36 -239.104655 5.056151 BFGS: 98 12:42:36 -239.816259 4.668697 BFGS: 99 12:42:37 -240.449012 4.341522 BFGS: 100 12:42:37 -241.006456 4.354166 BFGS: 101 12:42:37 -241.481206 4.234761 BFGS: 102 12:42:37 -241.886009 4.173675 BFGS: 103 12:42:37 -242.221091 3.943000 BFGS: 104 12:42:37 -242.501043 3.833717 BFGS: 105 12:42:37 -242.725709 3.439243 BFGS: 106 12:42:38 -242.904081 3.131492 BFGS: 107 12:42:38 -243.041507 2.537567 BFGS: 108 12:42:38 -243.139328 2.159478 BFGS: 109 12:42:38 -243.203571 1.626712 BFGS: 110 12:42:38 -243.232217 1.123350 BFGS: 111 12:42:38 -243.262591 1.011166 BFGS: 112 12:42:38 -243.308565 1.314907 BFGS: 113 12:42:39 -243.314222 1.345822 BFGS: 114 12:42:39 -243.320767 1.098371 BFGS: 115 12:42:39 -243.329739 0.996851 BFGS: 116 12:42:39 -243.337136 0.742554 BFGS: 117 12:42:39 -243.345205 0.919997 BFGS: 118 12:42:39 -243.351465 0.802201 BFGS: 119 12:42:39 -243.356979 0.756679 BFGS: 120 12:42:39 -243.361783 0.727038 BFGS: 121 12:42:40 -243.366502 0.768562 BFGS: 122 12:42:40 -243.371158 0.830733 BFGS: 123 12:42:40 -243.374657 0.693019 BFGS: 124 12:42:40 -243.376984 0.670867 BFGS: 125 12:42:40 -243.378933 0.752711 BFGS: 126 12:42:40 -243.381235 0.757304 BFGS: 127 12:42:40 -243.384199 0.780648 BFGS: 128 12:42:40 -243.387880 0.681547 BFGS: 129 12:42:40 -243.391492 0.680943 BFGS: 130 12:42:40 -243.394105 0.710828 BFGS: 131 12:42:40 -243.395574 0.656070 BFGS: 132 12:42:41 -243.396463 0.628043 BFGS: 133 12:42:41 -243.397198 0.593326 BFGS: 134 12:42:41 -243.398093 0.584343 BFGS: 135 12:42:41 -243.399254 0.585076 BFGS: 136 12:42:41 -243.400584 0.765633 BFGS: 137 12:42:41 -243.401680 0.950791 BFGS: 138 12:42:41 -243.402393 1.058520 BFGS: 139 12:42:41 -243.402902 1.109775 BFGS: 140 12:42:41 -243.403444 1.142161 BFGS: 141 12:42:41 -243.404185 1.182737 BFGS: 142 12:42:41 -243.405319 1.242985 BFGS: 143 12:42:42 -243.406667 1.337582 BFGS: 144 12:42:42 -243.408260 1.322287 BFGS: 145 12:42:42 -243.410298 1.399179 BFGS: 146 12:42:42 -243.411682 1.428598 BFGS: 147 12:42:42 -243.412439 1.442677 BFGS: 148 12:42:42 -243.412927 1.442577 BFGS: 149 12:42:42 -243.413183 1.437636 BFGS: 150 12:42:42 -243.413349 1.434840 BFGS: 151 12:42:42 -243.413458 1.436940 BFGS: 152 12:42:42 -243.413536 1.444053 BFGS: 153 12:42:42 -243.413591 1.453852 BFGS: 154 12:42:42 -243.413636 1.465381 BFGS: 155 12:42:42 -243.413676 1.477337 BFGS: 156 12:42:43 -243.413721 1.490142 BFGS: 157 12:42:43 -243.413764 1.500755 BFGS: 158 12:42:43 -243.413796 1.505580 BFGS: 159 12:42:43 -243.413816 1.504859 BFGS: 160 12:42:43 -243.413830 1.501787 BFGS: 161 12:42:43 -243.413843 1.497489 BFGS: 162 12:42:43 -243.413858 1.491888 BFGS: 163 12:42:43 -243.413874 1.485392 BFGS: 164 12:42:43 -243.413888 1.479790 BFGS: 165 12:42:43 -243.413897 1.476329 BFGS: 166 12:42:43 -243.413903 1.474486 BFGS: 167 12:42:43 -243.413906 1.473214 BFGS: 168 12:42:43 -243.413908 1.472030 BFGS: 169 12:42:43 -243.413909 1.470886 BFGS: 170 12:42:44 -243.413910 1.469899 BFGS: 171 12:42:44 -243.413910 1.469196 BFGS: 172 12:42:44 -243.413910 1.468832 BFGS: 173 12:42:44 -243.413911 1.468783 BFGS: 174 12:42:44 -243.413911 1.468967 BFGS: 175 12:42:44 -243.413911 1.469287 BFGS: 176 12:42:44 -243.413911 1.469654 BFGS: 177 12:42:44 -243.413911 1.469985 BFGS: 178 12:42:44 -243.413911 1.470247 BFGS: 179 12:42:44 -243.413911 1.470421 BFGS: 180 12:42:44 -243.413911 1.470538 BFGS: 181 12:42:45 -243.413911 1.470602 BFGS: 182 12:42:45 -243.413911 1.470651 BFGS: 183 12:42:45 -243.413911 1.470666 BFGS: 184 12:42:45 -243.413911 1.470688 BFGS: 185 12:42:45 -243.413911 1.470689 BFGS: 186 12:42:45 -243.413911 1.470689 BFGS: 187 12:42:45 -243.413911 1.470681 BFGS: 188 12:42:45 -243.413911 1.470661 BFGS: 189 12:42:45 -243.413911 1.470622 BFGS: 190 12:42:45 -243.413911 1.470550 BFGS: 191 12:42:46 -243.413911 1.470425 BFGS: 192 12:42:46 -243.413911 1.470212 BFGS: 193 12:42:46 -243.413911 1.469856 BFGS: 194 12:42:46 -243.413911 1.469269 BFGS: 195 12:42:46 -243.413912 1.468310 BFGS: 196 12:42:46 -243.413913 1.466753 BFGS: 197 12:42:46 -243.413916 1.464238 BFGS: 198 12:42:46 -243.413924 1.460175 BFGS: 199 12:42:46 -243.413946 1.453583 BFGS: 200 12:42:47 -243.414000 1.442773 BFGS: 201 12:42:47 -243.414137 1.424693 BFGS: 202 12:42:47 -243.414481 1.393581 BFGS: 203 12:42:47 -243.415293 1.341758 BFGS: 204 12:42:47 -243.416216 1.302213 BFGS: 205 12:42:47 -243.417261 1.268912 BFGS: 206 12:42:47 -243.418394 1.239165 BFGS: 207 12:42:47 -243.419587 1.211693 BFGS: 208 12:42:47 -243.420818 1.185826 BFGS: 209 12:42:47 -243.422068 1.161162 BFGS: 210 12:42:48 -243.423325 1.137445 BFGS: 211 12:42:48 -243.424573 1.114498 BFGS: 212 12:42:48 -243.425803 1.092195 BFGS: 213 12:42:48 -243.427003 1.070439 BFGS: 214 12:42:48 -243.428166 1.049152 BFGS: 215 12:42:48 -243.429283 1.028271 BFGS: 216 12:42:48 -243.430350 1.007737 BFGS: 217 12:42:48 -243.431362 0.987495 BFGS: 218 12:42:48 -243.432314 0.967489 BFGS: 219 12:42:49 -243.433206 0.947660 BFGS: 220 12:42:49 -243.434036 0.927941 BFGS: 221 12:42:49 -243.434805 0.908254 BFGS: 222 12:42:49 -243.435515 0.888513 BFGS: 223 12:42:49 -243.436169 0.868616 BFGS: 224 12:42:49 -243.436770 0.848453 BFGS: 225 12:42:49 -243.437322 0.827907 BFGS: 226 12:42:49 -243.437831 0.806863 BFGS: 227 12:42:49 -243.438300 0.785217 BFGS: 228 12:42:49 -243.438733 0.762884 BFGS: 229 12:42:49 -243.439135 0.739803 BFGS: 230 12:42:49 -243.439508 0.715942 BFGS: 231 12:42:49 -243.439855 0.691293 BFGS: 232 12:42:49 -243.440177 0.665866 BFGS: 233 12:42:50 -243.440478 0.639684 BFGS: 234 12:42:50 -243.440756 0.612777 BFGS: 235 12:42:50 -243.441015 0.585179 BFGS: 236 12:42:50 -243.441254 0.556924 BFGS: 237 12:42:50 -243.441473 0.528041 BFGS: 238 12:42:50 -243.441674 0.498559 BFGS: 239 12:42:50 -243.441856 0.468500 BFGS: 240 12:42:50 -243.442020 0.441853 BFGS: 241 12:42:50 -243.442165 0.448403 BFGS: 242 12:42:50 -243.442292 0.454485 BFGS: 243 12:42:50 -243.442400 0.460133 BFGS: 244 12:42:50 -243.442489 0.465388 BFGS: 245 12:42:51 -243.442560 0.470297 BFGS: 246 12:42:51 -243.442610 0.474932 BFGS: 247 12:42:51 -243.442637 0.478268 BFGS: 248 12:42:51 -243.442648 0.480656 BFGS: 249 12:42:51 -243.442653 0.481646 BFGS: 250 12:42:51 -243.442655 0.482414 BFGS: 251 12:42:51 -243.442656 0.482125 BFGS: 252 12:42:51 -243.442656 0.480880 BFGS: 253 12:42:51 -243.442656 0.480454 BFGS: 254 12:42:51 -243.442657 0.479699 BFGS: 255 12:42:51 -243.442657 0.479104 BFGS: 256 12:42:51 -243.442658 0.477812 BFGS: 257 12:42:51 -243.442661 0.475929 BFGS: 258 12:42:51 -243.442669 0.472675 BFGS: 259 12:42:52 -243.442688 0.467268 BFGS: 260 12:42:52 -243.442738 0.457770 BFGS: 261 12:42:52 -243.442866 0.440584 BFGS: 262 12:42:52 -243.443123 0.416177 BFGS: 263 12:42:52 -243.443487 0.391072 BFGS: 264 12:42:52 -243.443952 0.365612 BFGS: 265 12:42:52 -243.444503 0.356788 BFGS: 266 12:42:52 -243.445122 0.346156 BFGS: 267 12:42:52 -243.445792 0.332138 BFGS: 268 12:42:52 -243.446497 0.315137 BFGS: 269 12:42:52 -243.447220 0.295478 BFGS: 270 12:42:52 -243.447945 0.273433 BFGS: 271 12:42:53 -243.448655 0.249241 BFGS: 272 12:42:53 -243.449334 0.223106 BFGS: 273 12:42:53 -243.449967 0.195202 BFGS: 274 12:42:53 -243.450538 0.165660 BFGS: 275 12:42:53 -243.451034 0.134568 BFGS: 276 12:42:53 -243.451441 0.101944 BFGS: 277 12:42:53 -243.451746 0.067692 BFGS: 278 12:42:53 -243.451933 0.031435 BFGS: 279 12:42:53 -243.451985 0.007037 BFGS: 280 12:42:53 -243.451986 0.005189 BFGS: 281 12:42:53 -243.451987 0.000149 BFGS: 282 12:42:53 -243.451987 0.000039 BFGS: 283 12:42:53 -243.451987 0.000009 BFGS: 284 12:42:53 -243.451987 0.000003 BFGS: 285 12:42:53 -243.451987 0.000001 BFGS: 286 12:42:54 -243.451987 0.000000 BFGS: 287 12:42:54 -243.451987 0.000000 BFGS: 288 12:42:54 -243.451987 0.000000 BFGS: 289 12:42:54 -243.451987 0.000000 Minimization converged after 289 steps. Maximum force component: 8.500685821921648e-09 eV/Angstrom Maximum stress component: 1.1203488223498786e-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', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 6.87888479e-02] [2.05120613e-29 0.00000000e+00 1.70009373e-01] [0.00000000e+00 2.11264454e-29 2.79117991e-01] [0.00000000e+00 0.00000000e+00 4.88557810e-01] [0.00000000e+00 3.55542618e-29 6.42560768e-01] [0.00000000e+00 1.75194913e-29 9.69545321e-01] [0.00000000e+00 0.00000000e+00 8.61914457e-01] [3.33333333e-01 6.66666667e-01 6.97427819e-01] [3.33333333e-01 6.66666667e-01 1.53195002e-02] [3.33333333e-01 6.66666667e-01 8.07048233e-01] [3.33333333e-01 6.66666667e-01 5.96209337e-01] [3.33333333e-01 6.66666667e-01 3.78852650e-01] [3.33333333e-01 6.66666667e-01 2.24849507e-01] [6.66666667e-01 3.33333333e-01 9.16184339e-01] [6.66666667e-01 3.33333333e-01 7.52233997e-01] [6.66666667e-01 3.33333333e-01 5.42826304e-01] [6.66666667e-01 3.33333333e-01 4.33717842e-01] [6.66666667e-01 3.33333333e-01 3.32501021e-01] [6.66666667e-01 3.33333333e-01 1.15145414e-01] [0.00000000e+00 0.00000000e+00 2.38426683e-01] [0.00000000e+00 0.00000000e+00 9.30367887e-01] [0.00000000e+00 0.00000000e+00 4.47325534e-01] [0.00000000e+00 0.00000000e+00 8.20670628e-01] [0.00000000e+00 0.00000000e+00 1.28787249e-01] [0.00000000e+00 0.00000000e+00 2.95959334e-02] [0.00000000e+00 0.00000000e+00 6.01021182e-01] [3.33333333e-01 6.66666667e-01 6.56203786e-01] [3.33333333e-01 6.66666667e-01 9.74290711e-01] [3.33333333e-01 6.66666667e-01 5.57023851e-01] [3.33333333e-01 6.66666667e-01 7.65842026e-01] [3.33333333e-01 6.66666667e-01 3.37312969e-01] [3.33333333e-01 6.66666667e-01 1.83617221e-01] [6.66666667e-01 3.33333333e-01 2.93315538e-01] [6.66666667e-01 3.33333333e-01 3.92495559e-01] [6.66666667e-01 3.33333333e-01 5.02134996e-01] [6.66666667e-01 3.33333333e-01 7.36059813e-02] [6.66666667e-01 3.33333333e-01 7.11033810e-01] [6.66666667e-01 3.33333333e-01 8.75499446e-01]] cellpar = Cell([[3.5355519479536475, -5.8632849142032e-17, -2.0752006110726806e-15], [-1.7677759739768237, 3.0618778033274086, 2.0663235305070587e-15], [-3.3227822893717e-14, 1.9017104169932426e-14, 52.4210488412322]]) forces = [[ 1.81875971e-24 -1.04091676e-24 -2.86934452e-09] [-3.22693459e-24 1.84685441e-24 5.09089315e-09] [ 4.20420918e-24 -2.40617281e-24 -6.63266611e-09] [ 1.52529668e-24 -8.72964986e-25 -2.40634640e-09] [-5.99721364e-25 3.43235357e-25 9.46135503e-10] [ 3.01391391e-25 -1.72493741e-25 -4.75482637e-10] [ 3.45578081e-25 -1.97782875e-25 -5.45192669e-10] [ 1.89361941e-24 -1.08376518e-24 -2.98742159e-09] [ 8.90049453e-25 -5.09397297e-25 -1.40416440e-09] [-3.24685650e-24 1.85825621e-24 5.12232246e-09] [ 7.04758758e-25 -4.03350853e-25 -1.11184514e-09] [ 2.80624714e-24 -1.60608459e-24 -4.42720605e-09] [ 2.47160204e-24 -1.41455893e-24 -3.89926152e-09] [-2.24349689e-24 1.28400871e-24 3.53939711e-09] [-1.34554712e-24 7.70089866e-25 2.12276896e-09] [ 1.20398527e-24 -6.89070526e-25 -1.89943744e-09] [ 1.80012004e-24 -1.03025318e-24 -2.83991464e-09] [-3.36316911e-24 1.92482479e-24 5.30582015e-09] [-1.75321802e-26 1.00341000e-26 2.76592083e-11] [-2.59953315e-24 1.48777706e-24 4.10108886e-09] [ 2.68597192e-24 -1.53724810e-24 -4.23745683e-09] [-3.04824776e-24 1.74458752e-24 4.80899232e-09] [ 5.38827988e-24 -3.08384573e-24 -8.50068582e-09] [ 8.28897484e-25 -4.74398514e-25 -1.30768951e-09] [-1.00354652e-24 5.74354473e-25 1.58322022e-09] [ 7.50856158e-25 -4.29733534e-25 -1.18456955e-09] [-1.02155845e-24 5.84663146e-25 1.61163630e-09] [-1.87900430e-24 1.07540059e-24 2.96436443e-09] [-1.05594662e-24 6.04344346e-25 1.66588794e-09] [ 1.30220179e-24 -7.45282264e-25 -2.05438628e-09] [-2.72144036e-24 1.55754757e-24 4.29341273e-09] [ 2.76067279e-25 -1.58000126e-25 -4.35530681e-10] [ 8.35998188e-25 -4.78462422e-25 -1.31889176e-09] [-1.50631304e-24 8.62091442e-25 2.37644427e-09] [ 6.59856082e-25 -3.77651396e-25 -1.04100848e-09] [-3.94825839e-26 2.25968585e-26 6.22887171e-11] [-1.86961278e-24 1.07002559e-24 2.94954812e-09] [-1.90578778e-24 1.09072944e-24 3.00661871e-09]] stress = [-8.15683575e-12 -8.15683575e-12 1.12034882e-10 6.01206377e-24 -1.04126823e-23 -3.67817954e-27] energy per atom = -6.40663123453176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0