element(s): ['B'] AFLOW prototype label: A_tP50_134_a2m2n Parameter names: ['a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8519', '0.55774466', '0.12129004', '0.14232422', '0.0042195408', '0.3254531', '0.079671614', '0.33606782', '0.6547272', '0.97830738', '0.33279554', '0.3386069'] Parameter values for parameter set 1: ['8.6218', '0.58752233', '0.62050686', '0.13377229', '0.50415651', '0.3341878', '0.57867604', '0.83218603', '0.65377966', '0.47734083', '0.83146523', '0.34300915'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.37129004 0.37129004 0.39232422] [0.25421954 0.25421954 0.5754531 ] [0.82967161 0.58606782 0.4047272 ] [0.72830738 0.58279554 0.0886069 ]] spacegroup = 134 cell = [[8.8519, 0, 0], [0, 8.8519, 0], [0, 0, 4.9371]] ========================================= Step Time Energy fmax BFGS: 0 19:45:22 -87.600831 22.296481 BFGS: 1 19:45:23 -101.859166 18.447088 BFGS: 2 19:45:23 -108.943197 18.015811 BFGS: 3 19:45:24 -114.972690 17.418993 BFGS: 4 19:45:24 -119.765702 16.123793 BFGS: 5 19:45:25 -124.359084 15.419088 BFGS: 6 19:45:25 -128.692996 14.673981 BFGS: 7 19:45:25 -132.287937 13.994418 BFGS: 8 19:45:26 -135.697388 13.382525 BFGS: 9 19:45:26 -139.114967 12.673760 BFGS: 10 19:45:27 -142.603387 12.037896 BFGS: 11 19:45:28 -145.699201 11.497805 BFGS: 12 19:45:29 -148.569060 11.051900 BFGS: 13 19:45:29 -151.070385 10.697653 BFGS: 14 19:45:30 -153.418673 10.386913 BFGS: 15 19:45:31 -155.608659 10.131427 BFGS: 16 19:45:31 -157.653652 9.936020 BFGS: 17 19:45:32 -159.591227 9.771384 BFGS: 18 19:45:32 -161.473204 9.654497 BFGS: 19 19:45:33 -163.312745 9.663261 BFGS: 20 19:45:33 -165.033139 9.576590 BFGS: 21 19:45:34 -166.713663 9.460817 BFGS: 22 19:45:34 -168.420982 9.362831 BFGS: 23 19:45:35 -170.119466 9.263755 BFGS: 24 19:45:35 -171.796670 9.169580 BFGS: 25 19:45:36 -173.447238 9.081410 BFGS: 26 19:45:37 -175.061808 9.008364 BFGS: 27 19:45:38 -176.636296 8.952240 BFGS: 28 19:45:38 -178.173693 8.916286 BFGS: 29 19:45:39 -179.673632 8.906543 BFGS: 30 19:45:39 -181.155449 8.921665 BFGS: 31 19:45:40 -182.610470 8.976491 BFGS: 32 19:45:41 -184.080047 9.081251 BFGS: 33 19:45:41 -185.518120 9.205998 BFGS: 34 19:45:42 -187.077065 9.489472 BFGS: 35 19:45:43 -188.918346 10.023797 BFGS: 36 19:45:43 -191.224484 10.778188 BFGS: 37 19:45:44 -194.050626 11.617842 BFGS: 38 19:45:45 -198.032552 12.496981 BFGS: 39 19:45:45 -202.241493 12.584782 BFGS: 40 19:45:46 -205.226637 12.186949 BFGS: 41 19:45:47 -207.391430 11.848099 BFGS: 42 19:45:47 -209.293116 11.565499 BFGS: 43 19:45:48 -211.072781 11.319258 BFGS: 44 19:45:49 -212.779487 11.098687 BFGS: 45 19:45:49 -214.431839 10.897483 BFGS: 46 19:45:50 -216.042827 10.710279 BFGS: 47 19:45:51 -217.618590 10.538410 BFGS: 48 19:45:52 -219.162233 10.378260 BFGS: 49 19:45:53 -220.676019 10.228782 BFGS: 50 19:45:54 -222.162005 10.088951 BFGS: 51 19:45:55 -223.622024 9.957899 BFGS: 52 19:45:55 -225.057779 9.834845 BFGS: 53 19:45:56 -226.470870 9.719080 BFGS: 54 19:45:56 -227.862551 9.609714 BFGS: 55 19:45:57 -229.231929 9.504312 BFGS: 56 19:45:58 -230.583893 9.407033 BFGS: 57 19:45:58 -231.918881 9.314570 BFGS: 58 19:45:59 -233.238071 9.226594 BFGS: 59 19:46:00 -234.542499 9.142607 BFGS: 60 19:46:00 -235.833065 9.062176 BFGS: 61 19:46:01 -237.110573 8.984906 BFGS: 62 19:46:01 -238.375740 8.910432 BFGS: 63 19:46:02 -239.629202 8.838421 BFGS: 64 19:46:03 -240.871523 8.768570 BFGS: 65 19:46:04 -242.103197 8.700607 BFGS: 66 19:46:05 -243.324654 8.634291 BFGS: 67 19:46:06 -244.536266 8.569409 BFGS: 68 19:46:07 -245.738354 8.505778 BFGS: 69 19:46:07 -246.931193 8.443246 BFGS: 70 19:46:08 -248.115016 8.381683 BFGS: 71 19:46:08 -249.290022 8.320990 BFGS: 72 19:46:10 -250.456382 8.261094 BFGS: 73 19:46:11 -251.614242 8.201948 BFGS: 74 19:46:12 -252.763736 8.143539 BFGS: 75 19:46:13 -253.904987 8.085891 BFGS: 76 19:46:13 -255.038124 8.029079 BFGS: 77 19:46:15 -256.163294 7.973249 BFGS: 78 19:46:16 -257.280682 7.918650 BFGS: 79 19:46:17 -258.390552 7.865699 BFGS: 80 19:46:18 -259.493305 7.815084 BFGS: 81 19:46:19 -260.589595 7.767954 BFGS: 82 19:46:20 -261.678164 7.726342 BFGS: 83 19:46:21 -262.759189 7.693498 BFGS: 84 19:46:22 -263.836360 7.673674 BFGS: 85 19:46:23 -264.914646 7.664293 BFGS: 86 19:46:24 -265.996025 7.644397 BFGS: 87 19:46:25 -267.072097 7.586894 BFGS: 88 19:46:26 -268.125863 7.466341 BFGS: 89 19:46:27 -269.139172 7.302110 BFGS: 90 19:46:28 -270.106250 7.140607 BFGS: 91 19:46:29 -271.032267 7.005825 BFGS: 92 19:46:30 -271.926774 6.902199 BFGS: 93 19:46:30 -272.797813 6.821355 BFGS: 94 19:46:31 -273.651703 6.755313 BFGS: 95 19:46:32 -274.492703 6.698282 BFGS: 96 19:46:33 -275.323443 6.640681 BFGS: 97 19:46:34 -276.145744 6.592048 BFGS: 98 19:46:34 -276.960159 6.545757 BFGS: 99 19:46:35 -277.767338 6.500156 BFGS: 100 19:46:35 -278.567738 6.456733 BFGS: 101 19:46:36 -279.361729 6.414396 BFGS: 102 19:46:37 -280.149533 6.373096 BFGS: 103 19:46:38 -280.931326 6.332820 BFGS: 104 19:46:39 -281.707267 6.293572 BFGS: 105 19:46:39 -282.477510 6.255368 BFGS: 106 19:46:40 -283.241999 6.216287 BFGS: 107 19:46:41 -284.000686 6.180914 BFGS: 108 19:46:41 -284.754420 6.146156 BFGS: 109 19:46:42 -285.503187 6.112391 BFGS: 110 19:46:43 -286.247093 6.079684 BFGS: 111 19:46:44 -286.986178 6.047978 BFGS: 112 19:46:44 -287.720932 6.017218 BFGS: 113 19:46:45 -288.451301 5.987517 BFGS: 114 19:46:46 -289.177486 5.958778 BFGS: 115 19:46:46 -289.899684 5.930951 BFGS: 116 19:46:47 -290.618103 5.904031 BFGS: 117 19:46:48 -291.332974 5.878120 BFGS: 118 19:46:50 -292.044574 5.853547 BFGS: 119 19:46:50 -292.753275 5.831098 BFGS: 120 19:46:51 -293.459642 5.812433 BFGS: 121 19:46:52 -294.164648 5.800883 BFGS: 122 19:46:53 -294.870543 5.801979 BFGS: 123 19:46:54 -295.584006 5.826250 BFGS: 124 19:46:55 -296.316160 5.877806 BFGS: 125 19:46:56 -297.080052 5.946983 BFGS: 126 19:46:58 -297.943124 6.187769 BFGS: 127 19:46:59 -298.940955 5.993921 BFGS: 128 19:46:59 -299.631064 4.945555 BFGS: 129 19:47:00 -300.372540 4.516256 BFGS: 130 19:47:00 -301.141549 4.326473 BFGS: 131 19:47:02 -301.888940 4.188282 BFGS: 132 19:47:02 -302.609865 4.071647 BFGS: 133 19:47:03 -303.310156 3.971965 BFGS: 134 19:47:05 -303.991727 3.883175 BFGS: 135 19:47:06 -304.656315 3.802644 BFGS: 136 19:47:07 -305.303315 3.727215 BFGS: 137 19:47:07 -305.936370 3.658045 BFGS: 138 19:47:08 -306.553168 3.591798 BFGS: 139 19:47:09 -307.159108 3.531549 BFGS: 140 19:47:09 -307.752294 3.474772 BFGS: 141 19:47:10 -308.332294 3.420270 BFGS: 142 19:47:10 -308.893327 3.363647 BFGS: 143 19:47:11 -309.446414 3.313091 BFGS: 144 19:47:12 -309.988607 3.265399 BFGS: 145 19:47:14 -310.516499 3.219949 BFGS: 146 19:47:15 -311.025859 3.173603 BFGS: 147 19:47:15 -311.527075 3.133884 BFGS: 148 19:47:16 -312.007050 3.092648 BFGS: 149 19:47:17 -312.474847 3.057222 BFGS: 150 19:47:17 -312.943290 3.045239 BFGS: 151 19:47:18 -313.408453 3.032803 BFGS: 152 19:47:20 -313.865434 3.036295 BFGS: 153 19:47:20 -314.316882 3.061793 BFGS: 154 19:47:21 -314.743087 3.184392 BFGS: 155 19:47:21 -315.201420 3.384529 BFGS: 156 19:47:22 -315.678427 3.246482 BFGS: 157 19:47:22 -316.172840 3.050481 BFGS: 158 19:47:23 -316.676972 3.016257 BFGS: 159 19:47:24 -317.153408 2.915632 BFGS: 160 19:47:25 -317.615101 2.856637 BFGS: 161 19:47:25 -318.057267 2.774594 BFGS: 162 19:47:27 -318.484426 2.759156 BFGS: 163 19:47:28 -318.895072 2.781783 BFGS: 164 19:47:28 -319.291763 2.813305 BFGS: 165 19:47:29 -319.673800 2.838770 BFGS: 166 19:47:29 -320.043023 2.871681 BFGS: 167 19:47:30 -320.398988 2.899085 BFGS: 168 19:47:31 -320.743224 2.933958 BFGS: 169 19:47:32 -321.075344 2.963633 BFGS: 170 19:47:32 -321.396828 3.001407 BFGS: 171 19:47:33 -321.706936 3.034007 BFGS: 172 19:47:34 -322.007704 3.075597 BFGS: 173 19:47:35 -322.298389 3.112008 BFGS: 174 19:47:35 -322.580999 3.158425 BFGS: 175 19:47:36 -322.854982 3.199937 BFGS: 176 19:47:36 -323.121798 3.252511 BFGS: 177 19:47:37 -323.377642 3.207056 BFGS: 178 19:47:38 -323.628318 3.249651 BFGS: 179 19:47:39 -323.868860 3.293405 BFGS: 180 19:47:40 -324.110165 3.355293 BFGS: 181 19:47:40 -324.345490 3.410891 BFGS: 182 19:47:41 -324.576529 3.493755 BFGS: 183 19:47:42 -324.808076 3.585476 BFGS: 184 19:47:43 -325.063302 3.704394 BFGS: 185 19:47:44 -325.309131 3.816117 BFGS: 186 19:47:45 -325.570632 3.986624 BFGS: 187 19:47:46 -325.840847 3.997332 BFGS: 188 19:47:47 -326.091111 3.932148 BFGS: 189 19:47:48 -326.310213 3.644121 BFGS: 190 19:47:49 -326.477305 3.217986 BFGS: 191 19:47:50 -326.611360 2.870582 BFGS: 192 19:47:50 -326.727590 2.672195 BFGS: 193 19:47:51 -326.847731 2.500754 BFGS: 194 19:47:51 -326.961579 2.533616 BFGS: 195 19:47:52 -327.067935 2.362200 BFGS: 196 19:47:53 -327.143979 2.263501 BFGS: 197 19:47:54 -327.200768 2.120840 BFGS: 198 19:47:55 -327.220025 2.150606 BFGS: 199 19:47:56 -327.252167 2.193521 BFGS: 200 19:47:57 -327.295439 2.326133 BFGS: 201 19:47:57 -327.317477 2.431869 BFGS: 202 19:47:58 -327.332005 2.410142 BFGS: 203 19:47:58 -327.335749 2.451400 BFGS: 204 19:47:59 -327.337637 2.369135 BFGS: 205 19:48:00 -327.347461 2.271482 BFGS: 206 19:48:01 -327.360739 2.061449 BFGS: 207 19:48:01 -327.376603 1.955161 BFGS: 208 19:48:02 -327.391680 1.903144 BFGS: 209 19:48:03 -327.405861 1.898635 BFGS: 210 19:48:04 -327.418916 1.939653 BFGS: 211 19:48:04 -327.429341 2.006374 BFGS: 212 19:48:05 -327.433386 2.082004 BFGS: 213 19:48:06 -327.429880 2.107970 BFGS: 214 19:48:07 -327.438536 2.054294 BFGS: 215 19:48:08 -327.450647 1.852638 BFGS: 216 19:48:09 -327.455521 1.846755 BFGS: 217 19:48:09 -327.466928 1.874005 BFGS: 218 19:48:10 -327.467351 1.897963 BFGS: 219 19:48:11 -327.478596 1.928004 BFGS: 220 19:48:12 -327.489608 1.979608 BFGS: 221 19:48:13 -327.498110 2.021791 BFGS: 222 19:48:13 -327.510179 2.042608 BFGS: 223 19:48:14 -327.522644 2.049771 BFGS: 224 19:48:14 -327.533882 2.049032 BFGS: 225 19:48:15 -327.543149 2.020397 BFGS: 226 19:48:16 -327.553619 1.998932 BFGS: 227 19:48:18 -327.562469 1.986478 BFGS: 228 19:48:19 -327.569449 1.967448 BFGS: 229 19:48:20 -327.574414 1.951243 BFGS: 230 19:48:20 -327.577469 1.940522 BFGS: 231 19:48:21 -327.580243 1.943982 BFGS: 232 19:48:22 -327.581391 1.954978 BFGS: 233 19:48:23 -327.582976 1.984820 BFGS: 234 19:48:24 -327.584200 2.007120 BFGS: 235 19:48:25 -327.584819 2.012945 BFGS: 236 19:48:26 -327.585058 2.008627 BFGS: 237 19:48:27 -327.585190 2.000989 BFGS: 238 19:48:28 -327.585239 1.996176 BFGS: 239 19:48:28 -327.585276 1.987815 BFGS: 240 19:48:29 -327.585280 1.986531 BFGS: 241 19:48:29 -327.585284 1.985266 BFGS: 242 19:48:30 -327.585288 1.984235 BFGS: 243 19:48:30 -327.585303 1.981474 BFGS: 244 19:48:31 -327.585336 1.976949 BFGS: 245 19:48:32 -327.585422 1.968471 BFGS: 246 19:48:32 -327.585635 1.954073 BFGS: 247 19:48:33 -327.586183 1.929577 BFGS: 248 19:48:34 -327.587578 1.889324 BFGS: 249 19:48:35 -327.589723 1.823170 BFGS: 250 19:48:35 -327.598820 1.729063 BFGS: 251 19:48:36 -327.622354 1.603125 BFGS: 252 19:48:37 -327.678729 1.491851 BFGS: 253 19:48:38 -327.755461 1.617723 BFGS: 254 19:48:39 -327.847073 1.646200 BFGS: 255 19:48:40 -327.957277 1.544175 BFGS: 256 19:48:40 -328.080624 1.270099 BFGS: 257 19:48:40 -328.171693 0.740721 BFGS: 258 19:48:41 -328.194234 0.336905 BFGS: 259 19:48:42 -328.198902 0.086166 BFGS: 260 19:48:42 -328.199430 0.008994 BFGS: 261 19:48:43 -328.199442 0.001660 BFGS: 262 19:48:44 -328.199443 0.000688 BFGS: 263 19:48:44 -328.199443 0.000102 BFGS: 264 19:48:45 -328.199443 0.000021 BFGS: 265 19:48:46 -328.199443 0.000003 BFGS: 266 19:48:46 -328.199443 0.000001 BFGS: 267 19:48:47 -328.199443 0.000000 BFGS: 268 19:48:48 -328.199443 0.000000 BFGS: 269 19:48:48 -328.199443 0.000000 BFGS: 270 19:48:49 -328.199443 0.000000 Minimization converged after 270 steps. Maximum force component: 4.635018111357152e-09 eV/Angstrom Maximum stress component: 2.3143131992328573e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.39014706 0.39014706 0.29632276] [0.60985294 0.60985294 0.29632276] [0.10985294 0.89014706 0.79632276] [0.89014706 0.10985294 0.79632276] [0.60985294 0.39014706 0.70367724] [0.39014706 0.60985294 0.70367724] [0.89014706 0.89014706 0.20367724] [0.10985294 0.10985294 0.20367724] [0.24739101 0.24739101 0.58793626] [0.75260899 0.75260899 0.58793626] [0.25260899 0.74739101 0.08793626] [0.74739101 0.25260899 0.08793626] [0.75260899 0.24739101 0.41206374] [0.24739101 0.75260899 0.41206374] [0.74739101 0.74739101 0.91206374] [0.25260899 0.25260899 0.91206374] [0.78460243 0.57965157 0.41996008] [0.21539757 0.42034843 0.41996008] [0.92034843 0.28460243 0.91996008] [0.07965157 0.71539757 0.91996008] [0.21539757 0.57965157 0.58003992] [0.78460243 0.42034843 0.58003992] [0.07965157 0.28460243 0.08003992] [0.92034843 0.71539757 0.08003992] [0.71539757 0.92034843 0.08003992] [0.28460243 0.07965157 0.08003992] [0.57965157 0.21539757 0.58003992] [0.42034843 0.78460243 0.58003992] [0.28460243 0.92034843 0.91996008] [0.71539757 0.07965157 0.91996008] [0.42034843 0.21539757 0.41996008] [0.57965157 0.78460243 0.41996008] [0.77557899 0.57696665 0.08740308] [0.22442101 0.42303335 0.08740308] [0.92303335 0.27557899 0.58740308] [0.07696665 0.72442101 0.58740308] [0.22442101 0.57696665 0.91259692] [0.77557899 0.42303335 0.91259692] [0.07696665 0.27557899 0.41259692] [0.92303335 0.72442101 0.41259692] [0.72442101 0.92303335 0.41259692] [0.27557899 0.07696665 0.41259692] [0.57696665 0.22442101 0.91259692] [0.42303335 0.77557899 0.91259692] [0.27557899 0.92303335 0.58740308] [0.72442101 0.07696665 0.58740308] [0.42303335 0.22442101 0.08740308] [0.57696665 0.77557899 0.08740308]] cellpar = Cell([[10.359251960032818, -2.577234396583046e-35, -2.8325237587763995e-35], [1.0770820901129352e-35, 10.359251960032813, 3.8560729024517934e-17], [3.313221524618094e-34, 2.0955430795515963e-17, 5.945843266058623]]) forces = [[-1.04546837e-63 -6.61236804e-47 -1.87617732e-29] [ 5.24061792e-64 1.27687639e-30 9.38088660e-30] [-3.11590885e-09 -3.11590885e-09 3.67966980e-09] [ 3.11590885e-09 3.11590885e-09 3.67966980e-09] [ 3.11590885e-09 -3.11590885e-09 3.67966980e-09] [-3.11590885e-09 3.11590885e-09 3.67966980e-09] [ 3.11590885e-09 -3.11590885e-09 -3.67966980e-09] [-3.11590885e-09 3.11590885e-09 -3.67966980e-09] [-3.11590885e-09 -3.11590885e-09 -3.67966980e-09] [ 3.11590885e-09 3.11590885e-09 -3.67966980e-09] [ 7.66557997e-10 7.66557997e-10 -4.63501811e-09] [-7.66557997e-10 -7.66557997e-10 -4.63501811e-09] [-7.66557997e-10 7.66557997e-10 -4.63501811e-09] [ 7.66557997e-10 -7.66557997e-10 -4.63501811e-09] [-7.66557997e-10 7.66557997e-10 4.63501811e-09] [ 7.66557997e-10 -7.66557997e-10 4.63501811e-09] [ 7.66557997e-10 7.66557997e-10 4.63501811e-09] [-7.66557997e-10 -7.66557997e-10 4.63501811e-09] [-2.84927451e-09 2.83104217e-09 1.79216705e-09] [ 2.84927451e-09 -2.83104217e-09 1.79216705e-09] [-2.83104217e-09 -2.84927451e-09 1.79216705e-09] [ 2.83104217e-09 2.84927451e-09 1.79216705e-09] [ 2.84927451e-09 2.83104217e-09 -1.79216705e-09] [-2.84927451e-09 -2.83104217e-09 -1.79216705e-09] [ 2.83104217e-09 -2.84927451e-09 -1.79216705e-09] [-2.83104217e-09 2.84927451e-09 -1.79216705e-09] [ 2.84927451e-09 -2.83104217e-09 -1.79216705e-09] [-2.84927451e-09 2.83104217e-09 -1.79216705e-09] [ 2.83104217e-09 2.84927451e-09 -1.79216705e-09] [-2.83104217e-09 -2.84927451e-09 -1.79216705e-09] [-2.84927451e-09 -2.83104217e-09 1.79216705e-09] [ 2.84927451e-09 2.83104217e-09 1.79216705e-09] [-2.83104217e-09 2.84927451e-09 1.79216705e-09] [ 2.83104217e-09 -2.84927451e-09 1.79216705e-09] [-7.29322945e-10 5.81412433e-10 -3.22587450e-09] [ 7.29322945e-10 -5.81412433e-10 -3.22587450e-09] [-5.81412433e-10 -7.29322945e-10 -3.22587450e-09] [ 5.81412433e-10 7.29322945e-10 -3.22587450e-09] [ 7.29322945e-10 5.81412433e-10 3.22587450e-09] [-7.29322945e-10 -5.81412433e-10 3.22587450e-09] [ 5.81412433e-10 -7.29322945e-10 3.22587450e-09] [-5.81412433e-10 7.29322945e-10 3.22587450e-09] [ 7.29322945e-10 -5.81412433e-10 3.22587450e-09] [-7.29322945e-10 5.81412433e-10 3.22587450e-09] [ 5.81412433e-10 7.29322945e-10 3.22587450e-09] [-5.81412433e-10 -7.29322945e-10 3.22587450e-09] [-7.29322945e-10 -5.81412433e-10 -3.22587450e-09] [ 7.29322945e-10 5.81412433e-10 -3.22587450e-09] [-5.81412433e-10 7.29322945e-10 -3.22587450e-09] [ 5.81412433e-10 -7.29322945e-10 -3.22587450e-09]] stress = [ 2.31431320e-10 2.31431320e-10 1.48342555e-10 1.58468904e-26 6.40366471e-33 -7.10949601e-49] energy per atom = -6.540728067450086 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.87050686 0.87050686 0.38377229] [0.75415651 0.75415651 0.5841878 ] [0.32867604 0.08218603 0.40377966] [0.22734083 0.08146523 0.09300915]] spacegroup = 134 cell = [[8.6218, 0, 0], [0, 8.6218, 0], [0, 0, 5.0655]] ========================================= Step Time Energy fmax BFGS: 0 19:49:03 -16.300611 25.379813 BFGS: 1 19:49:04 -37.852623 19.734928 BFGS: 2 19:49:04 -43.716542 20.736401 BFGS: 3 19:49:05 -49.079098 21.374904 BFGS: 4 19:49:06 -53.481774 21.404079 BFGS: 5 19:49:07 -57.776353 21.184007 BFGS: 6 19:49:08 -62.257830 20.963231 BFGS: 7 19:49:09 -66.556277 20.580403 BFGS: 8 19:49:10 -70.642166 20.081713 BFGS: 9 19:49:11 -74.594118 19.631723 BFGS: 10 19:49:12 -78.322418 19.194759 BFGS: 11 19:49:12 -82.009797 18.862755 BFGS: 12 19:49:13 -85.620817 18.414157 BFGS: 13 19:49:14 -89.122814 17.922673 BFGS: 14 19:49:14 -92.473167 17.466401 BFGS: 15 19:49:15 -95.463296 16.941378 BFGS: 16 19:49:17 -98.308605 16.382346 BFGS: 17 19:49:17 -100.960012 15.898726 BFGS: 18 19:49:18 -103.377368 15.429842 BFGS: 19 19:49:19 -105.604910 15.022091 BFGS: 20 19:49:20 -107.662860 14.655639 BFGS: 21 19:49:20 -109.566832 14.328060 BFGS: 22 19:49:21 -111.348869 14.040855 BFGS: 23 19:49:23 -113.020781 13.782286 BFGS: 24 19:49:24 -114.599905 13.554560 BFGS: 25 19:49:25 -116.099367 13.351901 BFGS: 26 19:49:26 -117.527696 13.169945 BFGS: 27 19:49:27 -118.894891 13.007921 BFGS: 28 19:49:28 -120.205643 12.858955 BFGS: 29 19:49:29 -121.465547 12.728332 BFGS: 30 19:49:30 -122.678545 12.608468 BFGS: 31 19:49:30 -123.847433 12.503176 BFGS: 32 19:49:32 -124.977125 12.406023 BFGS: 33 19:49:33 -126.071600 12.318876 BFGS: 34 19:49:35 -127.131658 12.239064 BFGS: 35 19:49:36 -128.159914 12.166453 BFGS: 36 19:49:37 -129.166054 12.102652 BFGS: 37 19:49:38 -130.139617 12.041981 BFGS: 38 19:49:39 -131.086214 11.987655 BFGS: 39 19:49:40 -132.006473 11.937820 BFGS: 40 19:49:40 -132.902733 11.893087 BFGS: 41 19:49:41 -133.776052 11.852895 BFGS: 42 19:49:42 -134.627759 11.817318 BFGS: 43 19:49:43 -135.458767 11.786167 BFGS: 44 19:49:44 -136.269977 11.759441 BFGS: 45 19:49:45 -137.062130 11.737104 BFGS: 46 19:49:46 -137.835920 11.719197 BFGS: 47 19:49:46 -138.591976 11.705784 BFGS: 48 19:49:47 -139.330901 11.696985 BFGS: 49 19:49:48 -140.053283 11.692961 BFGS: 50 19:49:49 -140.759721 11.693924 BFGS: 51 19:49:50 -141.450816 11.699490 BFGS: 52 19:49:51 -142.128849 11.711249 BFGS: 53 19:49:52 -142.792142 11.729403 BFGS: 54 19:49:52 -143.441366 11.753259 BFGS: 55 19:49:53 -144.078628 11.780860 BFGS: 56 19:49:54 -144.717438 11.821029 BFGS: 57 19:49:55 -145.336682 11.866590 BFGS: 58 19:49:56 -145.956333 11.921373 BFGS: 59 19:49:57 -146.564761 11.983307 BFGS: 60 19:49:58 -147.178931 12.052668 BFGS: 61 19:49:59 -147.794288 12.128451 BFGS: 62 19:50:00 -148.420385 12.209251 BFGS: 63 19:50:01 -149.058045 12.293005 BFGS: 64 19:50:02 -149.713123 12.377124 BFGS: 65 19:50:03 -150.388877 12.458740 BFGS: 66 19:50:03 -151.087128 12.535024 BFGS: 67 19:50:05 -151.807799 12.603591 BFGS: 68 19:50:06 -152.549124 12.662740 BFGS: 69 19:50:06 -153.308318 12.711582 BFGS: 70 19:50:07 -154.082279 12.749971 BFGS: 71 19:50:08 -154.868148 12.778332 BFGS: 72 19:50:09 -155.663611 12.797454 BFGS: 73 19:50:10 -156.466982 12.808298 BFGS: 74 19:50:11 -157.277144 12.811870 BFGS: 75 19:50:12 -158.093419 12.809145 BFGS: 76 19:50:13 -158.915420 12.801101 BFGS: 77 19:50:13 -159.742673 12.867227 BFGS: 78 19:50:14 -160.551731 12.765985 BFGS: 79 19:50:15 -161.375039 12.744793 BFGS: 80 19:50:15 -162.204459 12.719835 BFGS: 81 19:50:16 -163.041256 12.691904 BFGS: 82 19:50:17 -163.885510 12.661239 BFGS: 83 19:50:18 -164.737558 12.628155 BFGS: 84 19:50:19 -165.597435 12.592846 BFGS: 85 19:50:20 -166.465181 12.555508 BFGS: 86 19:50:20 -167.341103 12.516399 BFGS: 87 19:50:20 -168.224991 12.475475 BFGS: 88 19:50:21 -169.116616 12.432950 BFGS: 89 19:50:22 -170.015970 12.388999 BFGS: 90 19:50:22 -170.922958 12.343769 BFGS: 91 19:50:23 -171.837518 12.297417 BFGS: 92 19:50:24 -172.759565 12.250108 BFGS: 93 19:50:24 -173.689023 12.202027 BFGS: 94 19:50:25 -174.625822 12.153387 BFGS: 95 19:50:25 -175.569910 12.104446 BFGS: 96 19:50:26 -176.521258 12.055586 BFGS: 97 19:50:27 -177.479836 12.082459 BFGS: 98 19:50:28 -178.434897 11.956413 BFGS: 99 19:50:29 -179.401696 11.908883 BFGS: 100 19:50:30 -180.376323 11.862551 BFGS: 101 19:50:30 -181.359189 11.818119 BFGS: 102 19:50:32 -182.343354 11.698742 BFGS: 103 19:50:33 -183.290161 11.717490 BFGS: 104 19:50:34 -184.242318 11.588077 BFGS: 105 19:50:34 -185.206340 11.535739 BFGS: 106 19:50:35 -186.178621 11.557700 BFGS: 107 19:50:37 -187.154804 11.434218 BFGS: 108 19:50:38 -188.144148 11.387547 BFGS: 109 19:50:39 -189.142001 11.344076 BFGS: 110 19:50:40 -190.149152 11.304082 BFGS: 111 19:50:41 -191.162579 11.332886 BFGS: 112 19:50:41 -192.173539 11.214894 BFGS: 113 19:50:42 -193.192092 11.176257 BFGS: 114 19:50:43 -194.220375 11.149867 BFGS: 115 19:50:44 -195.255459 11.124774 BFGS: 116 19:50:45 -196.304647 11.114301 BFGS: 117 19:50:46 -197.365543 11.113419 BFGS: 118 19:50:46 -198.450889 11.124880 BFGS: 119 19:50:47 -199.575583 11.152720 BFGS: 120 19:50:48 -200.757022 11.203062 BFGS: 121 19:50:49 -202.018371 11.284810 BFGS: 122 19:50:51 -203.391579 11.409692 BFGS: 123 19:50:51 -204.916899 11.588038 BFGS: 124 19:50:52 -206.537886 11.680095 BFGS: 125 19:50:54 -208.106384 11.789199 BFGS: 126 19:50:54 -209.587106 11.842583 BFGS: 127 19:50:55 -210.964385 11.830652 BFGS: 128 19:50:56 -212.282048 11.788679 BFGS: 129 19:50:57 -213.563924 11.720385 BFGS: 130 19:50:58 -214.813331 11.643248 BFGS: 131 19:50:59 -216.034562 11.564049 BFGS: 132 19:51:00 -217.230148 11.485900 BFGS: 133 19:51:01 -218.402313 11.406062 BFGS: 134 19:51:02 -219.555265 11.332814 BFGS: 135 19:51:03 -220.688613 11.256176 BFGS: 136 19:51:04 -221.803748 11.185718 BFGS: 137 19:51:04 -222.907539 11.116254 BFGS: 138 19:51:05 -224.000875 11.047218 BFGS: 139 19:51:06 -225.085399 10.978138 BFGS: 140 19:51:07 -226.162832 10.908658 BFGS: 141 19:51:08 -227.234768 10.838430 BFGS: 142 19:51:09 -228.302671 10.767229 BFGS: 143 19:51:09 -229.367812 10.694887 BFGS: 144 19:51:10 -230.431284 10.621301 BFGS: 145 19:51:11 -231.493999 10.546423 BFGS: 146 19:51:11 -232.556700 10.470259 BFGS: 147 19:51:12 -233.619962 10.392864 BFGS: 148 19:51:12 -234.683946 10.311231 BFGS: 149 19:51:13 -235.744459 10.231454 BFGS: 150 19:51:14 -236.809604 10.151063 BFGS: 151 19:51:15 -237.877314 10.070086 BFGS: 152 19:51:16 -238.946864 9.988678 BFGS: 153 19:51:16 -240.017849 9.907036 BFGS: 154 19:51:17 -241.089915 9.825387 BFGS: 155 19:51:17 -242.162441 9.741036 BFGS: 156 19:51:18 -243.234469 9.660112 BFGS: 157 19:51:18 -244.306564 9.579980 BFGS: 158 19:51:19 -245.378269 9.500876 BFGS: 159 19:51:19 -246.449098 9.423049 BFGS: 160 19:51:20 -247.518559 9.346763 BFGS: 161 19:51:21 -248.585699 9.253336 BFGS: 162 19:51:21 -249.658813 9.177630 BFGS: 163 19:51:23 -250.723436 9.096881 BFGS: 164 19:51:24 -251.784668 9.026128 BFGS: 165 19:51:25 -252.841827 8.958081 BFGS: 166 19:51:26 -253.894260 8.892857 BFGS: 167 19:51:27 -254.941708 8.830647 BFGS: 168 19:51:28 -255.983982 8.771667 BFGS: 169 19:51:29 -257.020894 8.716138 BFGS: 170 19:51:30 -258.049490 8.661191 BFGS: 171 19:51:31 -259.070749 8.606959 BFGS: 172 19:51:31 -260.086954 8.555726 BFGS: 173 19:51:33 -261.102833 8.513197 BFGS: 174 19:51:34 -262.105982 8.471833 BFGS: 175 19:51:35 -263.103753 8.436109 BFGS: 176 19:51:36 -264.085511 8.399828 BFGS: 177 19:51:37 -265.063790 8.372225 BFGS: 178 19:51:38 -266.037632 8.359907 BFGS: 179 19:51:39 -266.997709 8.274839 BFGS: 180 19:51:39 -267.994880 8.285815 BFGS: 181 19:51:40 -268.962976 8.329872 BFGS: 182 19:51:40 -269.898900 8.427942 BFGS: 183 19:51:41 -270.792587 8.605104 BFGS: 184 19:51:42 -271.623044 8.862279 BFGS: 185 19:51:43 -272.393371 9.140206 BFGS: 186 19:51:44 -273.091259 9.170922 BFGS: 187 19:51:45 -273.715821 9.077520 BFGS: 188 19:51:45 -274.397778 8.663308 BFGS: 189 19:51:46 -275.298593 7.987767 BFGS: 190 19:51:46 -276.412793 7.316693 BFGS: 191 19:51:47 -277.448422 6.936378 BFGS: 192 19:51:48 -278.439597 6.657212 BFGS: 193 19:51:49 -279.417924 6.430172 BFGS: 194 19:51:50 -280.351901 6.197791 BFGS: 195 19:51:51 -281.284869 5.995068 BFGS: 196 19:51:52 -282.199798 5.805757 BFGS: 197 19:51:52 -283.096971 5.629185 BFGS: 198 19:51:53 -283.976627 5.463653 BFGS: 199 19:51:53 -284.840520 5.311844 BFGS: 200 19:51:54 -285.688893 5.172661 BFGS: 201 19:51:54 -286.524327 5.048258 BFGS: 202 19:51:56 -287.349828 4.938358 BFGS: 203 19:51:57 -288.170609 4.921999 BFGS: 204 19:51:57 -288.988945 5.027702 BFGS: 205 19:51:59 -289.685072 5.023286 BFGS: 206 19:51:59 -290.334495 5.018962 BFGS: 207 19:52:00 -290.910376 4.997957 BFGS: 208 19:52:01 -291.483536 4.997231 BFGS: 209 19:52:01 -292.028220 4.994530 BFGS: 210 19:52:02 -292.562568 4.991595 BFGS: 211 19:52:02 -293.092712 4.984196 BFGS: 212 19:52:03 -293.633295 4.968853 BFGS: 213 19:52:04 -294.186164 4.938275 BFGS: 214 19:52:04 -294.765985 4.894058 BFGS: 215 19:52:05 -295.470182 4.837693 BFGS: 216 19:52:06 -296.353456 4.548176 BFGS: 217 19:52:07 -297.323123 4.761248 BFGS: 218 19:52:08 -298.197704 5.412764 BFGS: 219 19:52:09 -298.913355 6.174494 BFGS: 220 19:52:10 -299.376003 6.361643 BFGS: 221 19:52:10 -299.863405 6.467131 BFGS: 222 19:52:11 -300.325320 6.502042 BFGS: 223 19:52:11 -300.783646 6.497296 BFGS: 224 19:52:12 -301.208598 6.433138 BFGS: 225 19:52:13 -301.612108 6.336898 BFGS: 226 19:52:13 -301.978393 6.197088 BFGS: 227 19:52:15 -302.318242 6.039346 BFGS: 228 19:52:15 -302.622664 5.925996 BFGS: 229 19:52:16 -302.885333 5.681668 BFGS: 230 19:52:17 -303.155772 5.510426 BFGS: 231 19:52:18 -303.382473 5.276347 BFGS: 232 19:52:18 -303.607264 5.086559 BFGS: 233 19:52:19 -303.802333 4.863421 BFGS: 234 19:52:20 -303.991156 4.778094 BFGS: 235 19:52:21 -304.159910 4.840774 BFGS: 236 19:52:21 -304.321300 4.906194 BFGS: 237 19:52:22 -304.468487 4.968501 BFGS: 238 19:52:23 -304.608765 5.029115 BFGS: 239 19:52:23 -304.738699 5.086692 BFGS: 240 19:52:24 -304.862637 5.143706 BFGS: 241 19:52:24 -304.979470 5.190551 BFGS: 242 19:52:25 -305.091522 5.230545 BFGS: 243 19:52:25 -305.198921 5.262805 BFGS: 244 19:52:26 -305.303304 5.284723 BFGS: 245 19:52:26 -305.405080 5.296074 BFGS: 246 19:52:27 -305.505739 5.293848 BFGS: 247 19:52:27 -305.605877 5.277801 BFGS: 248 19:52:28 -305.706075 5.244680 BFGS: 249 19:52:29 -305.808794 5.194456 BFGS: 250 19:52:29 -305.915001 5.122492 BFGS: 251 19:52:30 -306.025160 5.030429 BFGS: 252 19:52:31 -306.137854 4.912078 BFGS: 253 19:52:31 -306.259175 4.770499 BFGS: 254 19:52:32 -306.387617 4.593414 BFGS: 255 19:52:33 -306.520264 4.404414 BFGS: 256 19:52:33 -306.656844 4.205252 BFGS: 257 19:52:34 -306.840888 3.851315 BFGS: 258 19:52:34 -307.000496 3.571924 BFGS: 259 19:52:35 -307.206442 3.170546 BFGS: 260 19:52:36 -307.461104 2.675458 BFGS: 261 19:52:37 -307.731562 2.540207 BFGS: 262 19:52:38 -308.096416 2.480146 BFGS: 263 19:52:39 -308.638097 2.409003 BFGS: 264 19:52:40 -309.006062 2.347489 BFGS: 265 19:52:40 -309.194152 2.317070 BFGS: 266 19:52:41 -309.347035 2.304107 BFGS: 267 19:52:42 -309.490273 2.307273 BFGS: 268 19:52:42 -309.633657 2.322940 BFGS: 269 19:52:43 -309.772957 2.341649 BFGS: 270 19:52:44 -309.915494 2.366614 BFGS: 271 19:52:44 -310.058624 2.392788 BFGS: 272 19:52:45 -310.214725 2.428242 BFGS: 273 19:52:46 -310.370000 2.459016 BFGS: 274 19:52:47 -310.529128 2.491498 BFGS: 275 19:52:47 -310.698104 2.531248 BFGS: 276 19:52:48 -310.876772 2.577278 BFGS: 277 19:52:49 -311.067363 2.630979 BFGS: 278 19:52:49 -311.276100 2.702863 BFGS: 279 19:52:49 -311.507176 2.786669 BFGS: 280 19:52:49 -311.764427 2.883580 BFGS: 281 19:52:49 -311.900580 2.897657 BFGS: 282 19:52:49 -312.023183 2.861865 BFGS: 283 19:52:49 -312.130732 2.808163 BFGS: 284 19:52:49 -312.227722 2.739277 BFGS: 285 19:52:50 -312.319827 2.659092 BFGS: 286 19:52:50 -312.404127 2.565323 BFGS: 287 19:52:51 -312.478024 2.457710 BFGS: 288 19:52:51 -312.540804 2.334366 BFGS: 289 19:52:52 -312.601841 2.196208 BFGS: 290 19:52:52 -312.657552 2.034698 BFGS: 291 19:52:53 -312.718476 1.837289 BFGS: 292 19:52:54 -312.780789 1.583059 BFGS: 293 19:52:54 -312.856665 1.345173 BFGS: 294 19:52:55 -312.984616 1.416785 BFGS: 295 19:52:56 -313.152129 1.394927 BFGS: 296 19:52:56 -313.228879 1.331422 BFGS: 297 19:52:57 -313.289392 1.260131 BFGS: 298 19:52:57 -313.331180 1.185621 BFGS: 299 19:52:58 -313.366947 1.121364 BFGS: 300 19:52:59 -313.391255 0.998391 BFGS: 301 19:53:00 -313.412748 0.947522 BFGS: 302 19:53:01 -313.433186 0.808504 BFGS: 303 19:53:01 -313.454325 0.839504 BFGS: 304 19:53:02 -313.511764 0.963553 BFGS: 305 19:53:03 -313.562420 0.995425 BFGS: 306 19:53:03 -313.630823 0.980124 BFGS: 307 19:53:04 -313.703406 0.957299 BFGS: 308 19:53:05 -313.761045 0.843429 BFGS: 309 19:53:06 -313.810047 0.881944 BFGS: 310 19:53:06 -313.863680 1.017195 BFGS: 311 19:53:07 -313.836538 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-316.342894 0.001458 BFGS: 9845 21:35:12 -316.344698 0.002419 BFGS: 9846 21:35:12 -316.342895 0.000911 BFGS: 9847 21:35:13 -316.344699 0.001765 BFGS: 9848 21:35:13 -316.342895 0.000826 BFGS: 9849 21:35:14 -316.344699 0.001654 BFGS: 9850 21:35:14 -316.344699 0.001619 BFGS: 9851 21:35:14 -316.342893 0.002442 BFGS: 9852 21:35:15 -316.342894 0.001458 BFGS: 9853 21:35:16 -316.344698 0.002419 BFGS: 9854 21:35:16 -316.342895 0.000911 BFGS: 9855 21:35:17 -316.344699 0.001765 BFGS: 9856 21:35:17 -316.342895 0.000826 BFGS: 9857 21:35:18 -316.344699 0.001654 BFGS: 9858 21:35:19 -316.344699 0.001619 BFGS: 9859 21:35:19 -316.342893 0.002442 BFGS: 9860 21:35:19 -316.342894 0.001458 BFGS: 9861 21:35:20 -316.344698 0.002419 BFGS: 9862 21:35:21 -316.342895 0.000911 BFGS: 9863 21:35:21 -316.344699 0.001765 BFGS: 9864 21:35:21 -316.342895 0.000826 BFGS: 9865 21:35:22 -316.344699 0.001654 BFGS: 9866 21:35:22 -316.344699 0.001619 BFGS: 9867 21:35:23 -316.342893 0.002442 BFGS: 9868 21:35:24 -316.342894 0.001458 BFGS: 9869 21:35:24 -316.344698 0.002419 BFGS: 9870 21:35:25 -316.342895 0.000911 BFGS: 9871 21:35:25 -316.344699 0.001765 BFGS: 9872 21:35:26 -316.342895 0.000826 BFGS: 9873 21:35:26 -316.344699 0.001654 BFGS: 9874 21:35:27 -316.344699 0.001619 BFGS: 9875 21:35:27 -316.342893 0.002442 BFGS: 9876 21:35:28 -316.342894 0.001458 BFGS: 9877 21:35:28 -316.344698 0.002419 BFGS: 9878 21:35:29 -316.342895 0.000911 BFGS: 9879 21:35:29 -316.344699 0.001765 BFGS: 9880 21:35:30 -316.342895 0.000826 BFGS: 9881 21:35:30 -316.344699 0.001654 BFGS: 9882 21:35:30 -316.344699 0.001619 BFGS: 9883 21:35:31 -316.342893 0.002442 BFGS: 9884 21:35:32 -316.342894 0.001458 BFGS: 9885 21:35:32 -316.344698 0.002419 BFGS: 9886 21:35:32 -316.342895 0.000911 BFGS: 9887 21:35:33 -316.344699 0.001765 BFGS: 9888 21:35:33 -316.342895 0.000826 BFGS: 9889 21:35:33 -316.344699 0.001654 BFGS: 9890 21:35:34 -316.344699 0.001619 BFGS: 9891 21:35:34 -316.342893 0.002442 BFGS: 9892 21:35:35 -316.342894 0.001458 BFGS: 9893 21:35:36 -316.344698 0.002419 BFGS: 9894 21:35:36 -316.342895 0.000911 BFGS: 9895 21:35:37 -316.344699 0.001765 BFGS: 9896 21:35:37 -316.342895 0.000826 BFGS: 9897 21:35:38 -316.344699 0.001654 BFGS: 9898 21:35:39 -316.344699 0.001619 BFGS: 9899 21:35:40 -316.342893 0.002442 BFGS: 9900 21:35:40 -316.342894 0.001458 BFGS: 9901 21:35:41 -316.344698 0.002419 BFGS: 9902 21:35:42 -316.342895 0.000911 BFGS: 9903 21:35:42 -316.344699 0.001765 BFGS: 9904 21:35:42 -316.342895 0.000826 BFGS: 9905 21:35:43 -316.344699 0.001654 BFGS: 9906 21:35:44 -316.344699 0.001619 BFGS: 9907 21:35:44 -316.342893 0.002442 BFGS: 9908 21:35:45 -316.342894 0.001458 BFGS: 9909 21:35:46 -316.344698 0.002419 BFGS: 9910 21:35:47 -316.342895 0.000911 BFGS: 9911 21:35:48 -316.344699 0.001765 BFGS: 9912 21:35:48 -316.342895 0.000826 BFGS: 9913 21:35:49 -316.344699 0.001654 BFGS: 9914 21:35:49 -316.344699 0.001619 BFGS: 9915 21:35:50 -316.342893 0.002442 BFGS: 9916 21:35:50 -316.342894 0.001458 BFGS: 9917 21:35:51 -316.344698 0.002419 BFGS: 9918 21:35:52 -316.342895 0.000911 BFGS: 9919 21:35:53 -316.344699 0.001765 BFGS: 9920 21:35:54 -316.342895 0.000826 BFGS: 9921 21:35:54 -316.344699 0.001654 BFGS: 9922 21:35:55 -316.344699 0.001619 BFGS: 9923 21:35:55 -316.342893 0.002442 BFGS: 9924 21:35:56 -316.342894 0.001458 BFGS: 9925 21:35:56 -316.344698 0.002419 BFGS: 9926 21:35:56 -316.342895 0.000911 BFGS: 9927 21:35:57 -316.344699 0.001765 BFGS: 9928 21:35:57 -316.342895 0.000826 BFGS: 9929 21:35:57 -316.344699 0.001654 BFGS: 9930 21:35:58 -316.344699 0.001619 BFGS: 9931 21:35:58 -316.342893 0.002442 BFGS: 9932 21:35:58 -316.342894 0.001458 BFGS: 9933 21:35:59 -316.344698 0.002419 BFGS: 9934 21:35:59 -316.342895 0.000911 BFGS: 9935 21:36:00 -316.344699 0.001765 BFGS: 9936 21:36:00 -316.342895 0.000826 BFGS: 9937 21:36:01 -316.344699 0.001654 BFGS: 9938 21:36:01 -316.344699 0.001619 BFGS: 9939 21:36:01 -316.342893 0.002442 BFGS: 9940 21:36:02 -316.342894 0.001458 BFGS: 9941 21:36:02 -316.344698 0.002419 BFGS: 9942 21:36:02 -316.342895 0.000911 BFGS: 9943 21:36:03 -316.344699 0.001765 BFGS: 9944 21:36:03 -316.342895 0.000826 BFGS: 9945 21:36:04 -316.344699 0.001654 BFGS: 9946 21:36:04 -316.344699 0.001619 BFGS: 9947 21:36:04 -316.342893 0.002442 BFGS: 9948 21:36:05 -316.342894 0.001458 BFGS: 9949 21:36:06 -316.344698 0.002419 BFGS: 9950 21:36:06 -316.342895 0.000911 BFGS: 9951 21:36:07 -316.344699 0.001765 BFGS: 9952 21:36:08 -316.342895 0.000826 BFGS: 9953 21:36:08 -316.344699 0.001654 BFGS: 9954 21:36:09 -316.344699 0.001619 BFGS: 9955 21:36:09 -316.342893 0.002442 BFGS: 9956 21:36:10 -316.342894 0.001458 BFGS: 9957 21:36:10 -316.344698 0.002419 BFGS: 9958 21:36:11 -316.342895 0.000911 BFGS: 9959 21:36:11 -316.344699 0.001765 BFGS: 9960 21:36:12 -316.342895 0.000826 BFGS: 9961 21:36:13 -316.344699 0.001654 BFGS: 9962 21:36:13 -316.344699 0.001619 BFGS: 9963 21:36:14 -316.342893 0.002442 BFGS: 9964 21:36:14 -316.342894 0.001458 BFGS: 9965 21:36:14 -316.344698 0.002419 BFGS: 9966 21:36:15 -316.342895 0.000911 BFGS: 9967 21:36:15 -316.344699 0.001765 BFGS: 9968 21:36:16 -316.342895 0.000826 BFGS: 9969 21:36:16 -316.344699 0.001654 BFGS: 9970 21:36:17 -316.344699 0.001619 BFGS: 9971 21:36:17 -316.342893 0.002442 BFGS: 9972 21:36:18 -316.342894 0.001458 BFGS: 9973 21:36:18 -316.344698 0.002419 BFGS: 9974 21:36:19 -316.342895 0.000911 BFGS: 9975 21:36:20 -316.344699 0.001765 BFGS: 9976 21:36:20 -316.342895 0.000826 BFGS: 9977 21:36:21 -316.344699 0.001654 BFGS: 9978 21:36:21 -316.344699 0.001619 BFGS: 9979 21:36:22 -316.342893 0.002442 BFGS: 9980 21:36:22 -316.342894 0.001458 BFGS: 9981 21:36:23 -316.344698 0.002419 BFGS: 9982 21:36:23 -316.342895 0.000911 BFGS: 9983 21:36:24 -316.344699 0.001765 BFGS: 9984 21:36:24 -316.342895 0.000826 BFGS: 9985 21:36:25 -316.344699 0.001654 BFGS: 9986 21:36:25 -316.344699 0.001619 BFGS: 9987 21:36:26 -316.342893 0.002442 BFGS: 9988 21:36:27 -316.342894 0.001458 BFGS: 9989 21:36:27 -316.344698 0.002419 BFGS: 9990 21:36:28 -316.342895 0.000911 BFGS: 9991 21:36:28 -316.344699 0.001765 BFGS: 9992 21:36:29 -316.342895 0.000826 BFGS: 9993 21:36:29 -316.344699 0.001654 BFGS: 9994 21:36:30 -316.344699 0.001619 BFGS: 9995 21:36:31 -316.342893 0.002442 BFGS: 9996 21:36:31 -316.342894 0.001458 BFGS: 9997 21:36:32 -316.344698 0.002419 BFGS: 9998 21:36:33 -316.342895 0.000911 BFGS: 9999 21:36:34 -316.344699 0.001765 BFGS: 10000 21:36:34 -316.342895 0.000826 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00044836018308267676 eV/Angstrom Maximum stress component: 4.51973595747302e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[4.38321178e-31 7.28764222e-32 1.77886250e-30] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.16946042e-01 9.16946042e-01 2.36226843e-01] [8.30539579e-02 8.30539579e-02 2.36226843e-01] [5.83053958e-01 4.16946042e-01 7.36226843e-01] [4.16946042e-01 5.83053958e-01 7.36226843e-01] [8.30539579e-02 9.16946042e-01 7.63773157e-01] [9.16946042e-01 8.30539579e-02 7.63773157e-01] [4.16946042e-01 4.16946042e-01 2.63773157e-01] [5.83053958e-01 5.83053958e-01 2.63773157e-01] [7.51292227e-01 7.51292227e-01 5.86464162e-01] [2.48707773e-01 2.48707773e-01 5.86464162e-01] [7.48707773e-01 2.51292227e-01 8.64641621e-02] [2.51292227e-01 7.48707773e-01 8.64641621e-02] [2.48707773e-01 7.51292227e-01 4.13535838e-01] [7.51292227e-01 2.48707773e-01 4.13535838e-01] [2.51292227e-01 2.51292227e-01 9.13535838e-01] [7.48707773e-01 7.48707773e-01 9.13535838e-01] [2.69664344e-01 7.49347015e-02 4.16750432e-01] [7.30335656e-01 9.25065298e-01 4.16750432e-01] [4.25065298e-01 7.69664344e-01 9.16750432e-01] [5.74934702e-01 2.30335656e-01 9.16750432e-01] [7.30335656e-01 7.49347015e-02 5.83249568e-01] [2.69664344e-01 9.25065298e-01 5.83249568e-01] [5.74934702e-01 7.69664344e-01 8.32495675e-02] [4.25065298e-01 2.30335656e-01 8.32495675e-02] [2.30335656e-01 4.25065298e-01 8.32495675e-02] [7.69664344e-01 5.74934702e-01 8.32495675e-02] [7.49347015e-02 7.30335656e-01 5.83249568e-01] [9.25065298e-01 2.69664344e-01 5.83249568e-01] [7.69664344e-01 4.25065298e-01 9.16750432e-01] [2.30335656e-01 5.74934702e-01 9.16750432e-01] [9.25065298e-01 7.30335656e-01 4.16750432e-01] [7.49347015e-02 2.69664344e-01 4.16750432e-01] [2.78226245e-01 7.76227189e-02 8.25751917e-02] [7.21773755e-01 9.22377281e-01 8.25751917e-02] [4.22377281e-01 7.78226245e-01 5.82575192e-01] [5.77622719e-01 2.21773755e-01 5.82575192e-01] [7.21773755e-01 7.76227189e-02 9.17424808e-01] [2.78226245e-01 9.22377281e-01 9.17424808e-01] [5.77622719e-01 7.78226245e-01 4.17424808e-01] [4.22377281e-01 2.21773755e-01 4.17424808e-01] [2.21773755e-01 4.22377281e-01 4.17424808e-01] [7.78226245e-01 5.77622719e-01 4.17424808e-01] [7.76227189e-02 7.21773755e-01 9.17424808e-01] [9.22377281e-01 2.78226245e-01 9.17424808e-01] [7.78226245e-01 4.22377281e-01 5.82575192e-01] [2.21773755e-01 5.77622719e-01 5.82575192e-01] [9.22377281e-01 7.21773755e-01 8.25751917e-02] [7.76227189e-02 2.78226245e-01 8.25751917e-02]] cellpar = Cell([[10.055524260393854, 1.9273169447126612e-35, -2.1336457071460848e-35], [-2.3711449520049194e-35, 10.055524260393856, 7.606691060395368e-18], [3.0165831936440225e-34, 4.248154804747377e-18, 6.023529373351438]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.48201421e-65 3.17296399e-29 2.40024848e-47] [-4.01262718e-04 -4.01262718e-04 -4.16070910e-04] [ 4.01262718e-04 4.01262718e-04 -4.16070910e-04] [ 4.01262718e-04 -4.01262718e-04 -4.16070910e-04] [-4.01262718e-04 4.01262718e-04 -4.16070910e-04] [ 4.01262718e-04 -4.01262718e-04 4.16070910e-04] [-4.01262718e-04 4.01262718e-04 4.16070910e-04] [-4.01262718e-04 -4.01262718e-04 4.16070910e-04] [ 4.01262718e-04 4.01262718e-04 4.16070910e-04] [-3.60724416e-04 -3.60724416e-04 -3.92334787e-04] [ 3.60724416e-04 3.60724416e-04 -3.92334787e-04] [ 3.60724416e-04 -3.60724416e-04 -3.92334787e-04] [-3.60724416e-04 3.60724416e-04 -3.92334787e-04] [ 3.60724416e-04 -3.60724416e-04 3.92334787e-04] [-3.60724416e-04 3.60724416e-04 3.92334787e-04] [-3.60724416e-04 -3.60724416e-04 3.92334787e-04] [ 3.60724416e-04 3.60724416e-04 3.92334787e-04] [ 3.31222445e-04 3.08728104e-04 -4.48360183e-04] [-3.31222445e-04 -3.08728104e-04 -4.48360183e-04] [-3.08728104e-04 3.31222445e-04 -4.48360183e-04] [ 3.08728104e-04 -3.31222445e-04 -4.48360183e-04] [-3.31222445e-04 3.08728104e-04 4.48360183e-04] [ 3.31222445e-04 -3.08728104e-04 4.48360183e-04] [ 3.08728104e-04 3.31222445e-04 4.48360183e-04] [-3.08728104e-04 -3.31222445e-04 4.48360183e-04] [-3.31222445e-04 -3.08728104e-04 4.48360183e-04] [ 3.31222445e-04 3.08728104e-04 4.48360183e-04] [ 3.08728104e-04 -3.31222445e-04 4.48360183e-04] [-3.08728104e-04 3.31222445e-04 4.48360183e-04] [ 3.31222445e-04 -3.08728104e-04 -4.48360183e-04] [-3.31222445e-04 3.08728104e-04 -4.48360183e-04] [-3.08728104e-04 -3.31222445e-04 -4.48360183e-04] [ 3.08728104e-04 3.31222445e-04 -4.48360183e-04] [ 1.45506354e-04 -8.33713693e-05 1.73730211e-04] [-1.45506354e-04 8.33713693e-05 1.73730211e-04] [ 8.33713693e-05 1.45506354e-04 1.73730211e-04] [-8.33713693e-05 -1.45506354e-04 1.73730211e-04] [-1.45506354e-04 -8.33713693e-05 -1.73730211e-04] [ 1.45506354e-04 8.33713693e-05 -1.73730211e-04] [-8.33713693e-05 1.45506354e-04 -1.73730211e-04] [ 8.33713693e-05 -1.45506354e-04 -1.73730211e-04] [-1.45506354e-04 8.33713693e-05 -1.73730211e-04] [ 1.45506354e-04 -8.33713693e-05 -1.73730211e-04] [-8.33713693e-05 -1.45506354e-04 -1.73730211e-04] [ 8.33713693e-05 1.45506354e-04 -1.73730211e-04] [ 1.45506354e-04 8.33713693e-05 1.73730211e-04] [-1.45506354e-04 -8.33713693e-05 1.73730211e-04] [ 8.33713693e-05 -1.45506354e-04 1.73730211e-04] [-8.33713693e-05 1.45506354e-04 1.73730211e-04]] stress = [ 3.92405478e-05 3.92405478e-05 4.51973596e-05 1.21131504e-20 -1.04192072e-31 -3.46466479e-47] energy per atom = -6.303597114858362 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1