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 10:58:51 -87.600831 22.296481 BFGS: 1 10:58:51 -101.859166 18.447088 BFGS: 2 10:58:52 -108.943197 18.015811 BFGS: 3 10:58:52 -114.972690 17.418993 BFGS: 4 10:58:55 -119.765702 16.123793 BFGS: 5 10:58:57 -124.359084 15.419088 BFGS: 6 10:58:59 -128.692996 14.673981 BFGS: 7 10:59:01 -132.287937 13.994418 BFGS: 8 10:59:03 -135.697388 13.382525 BFGS: 9 10:59:05 -139.114967 12.673760 BFGS: 10 10:59:06 -142.603387 12.037896 BFGS: 11 10:59:08 -145.699201 11.497805 BFGS: 12 10:59:11 -148.569060 11.051900 BFGS: 13 10:59:13 -151.070385 10.697653 BFGS: 14 10:59:15 -153.418673 10.386913 BFGS: 15 10:59:16 -155.608659 10.131427 BFGS: 16 10:59:18 -157.653652 9.936020 BFGS: 17 10:59:21 -159.591227 9.771384 BFGS: 18 10:59:23 -161.473204 9.654497 BFGS: 19 10:59:25 -163.312745 9.663261 BFGS: 20 10:59:28 -165.033139 9.576590 BFGS: 21 10:59:30 -166.713663 9.460817 BFGS: 22 10:59:32 -168.420982 9.362831 BFGS: 23 10:59:33 -170.119466 9.263755 BFGS: 24 10:59:35 -171.796670 9.169580 BFGS: 25 10:59:36 -173.447238 9.081410 BFGS: 26 10:59:37 -175.061808 9.008364 BFGS: 27 10:59:38 -176.636296 8.952240 BFGS: 28 10:59:38 -178.173693 8.916286 BFGS: 29 10:59:39 -179.673632 8.906543 BFGS: 30 10:59:40 -181.155449 8.921665 BFGS: 31 10:59:41 -182.610470 8.976491 BFGS: 32 10:59:42 -184.080047 9.081251 BFGS: 33 10:59:43 -185.518120 9.205998 BFGS: 34 10:59:44 -187.077065 9.489472 BFGS: 35 10:59:45 -188.918346 10.023797 BFGS: 36 10:59:46 -191.224484 10.778188 BFGS: 37 10:59:47 -194.050626 11.617842 BFGS: 38 10:59:49 -198.032552 12.496981 BFGS: 39 10:59:50 -202.241493 12.584782 BFGS: 40 10:59:51 -205.226637 12.186949 BFGS: 41 10:59:52 -207.391430 11.848099 BFGS: 42 10:59:53 -209.293116 11.565499 BFGS: 43 10:59:54 -211.072781 11.319258 BFGS: 44 10:59:55 -212.779487 11.098687 BFGS: 45 10:59:56 -214.431839 10.897483 BFGS: 46 10:59:58 -216.042827 10.710279 BFGS: 47 10:59:59 -217.618590 10.538410 BFGS: 48 11:00:00 -219.162233 10.378260 BFGS: 49 11:00:03 -220.676019 10.228782 BFGS: 50 11:00:04 -222.162005 10.088951 BFGS: 51 11:00:05 -223.622024 9.957899 BFGS: 52 11:00:07 -225.057779 9.834845 BFGS: 53 11:00:08 -226.470870 9.719080 BFGS: 54 11:00:10 -227.862551 9.609714 BFGS: 55 11:00:10 -229.231929 9.504312 BFGS: 56 11:00:11 -230.583893 9.407033 BFGS: 57 11:00:12 -231.918881 9.314570 BFGS: 58 11:00:13 -233.238071 9.226594 BFGS: 59 11:00:14 -234.542499 9.142607 BFGS: 60 11:00:15 -235.833065 9.062176 BFGS: 61 11:00:16 -237.110573 8.984906 BFGS: 62 11:00:17 -238.375740 8.910432 BFGS: 63 11:00:18 -239.629202 8.838421 BFGS: 64 11:00:19 -240.871523 8.768570 BFGS: 65 11:00:20 -242.103197 8.700607 BFGS: 66 11:00:21 -243.324654 8.634291 BFGS: 67 11:00:21 -244.536266 8.569409 BFGS: 68 11:00:22 -245.738354 8.505778 BFGS: 69 11:00:23 -246.931193 8.443246 BFGS: 70 11:00:24 -248.115016 8.381683 BFGS: 71 11:00:25 -249.290022 8.320990 BFGS: 72 11:00:26 -250.456382 8.261094 BFGS: 73 11:00:27 -251.614242 8.201948 BFGS: 74 11:00:27 -252.763736 8.143539 BFGS: 75 11:00:28 -253.904987 8.085891 BFGS: 76 11:00:29 -255.038124 8.029079 BFGS: 77 11:00:30 -256.163294 7.973249 BFGS: 78 11:00:31 -257.280682 7.918650 BFGS: 79 11:00:32 -258.390552 7.865699 BFGS: 80 11:00:33 -259.493305 7.815084 BFGS: 81 11:00:34 -260.589595 7.767954 BFGS: 82 11:00:34 -261.678164 7.726342 BFGS: 83 11:00:35 -262.759189 7.693498 BFGS: 84 11:00:36 -263.836360 7.673674 BFGS: 85 11:00:37 -264.914646 7.664293 BFGS: 86 11:00:38 -265.996025 7.644397 BFGS: 87 11:00:39 -267.072097 7.586894 BFGS: 88 11:00:40 -268.125863 7.466341 BFGS: 89 11:00:41 -269.139172 7.302110 BFGS: 90 11:00:41 -270.106250 7.140607 BFGS: 91 11:00:42 -271.032267 7.005825 BFGS: 92 11:00:43 -271.926774 6.902199 BFGS: 93 11:00:44 -272.797813 6.821355 BFGS: 94 11:00:45 -273.651703 6.755313 BFGS: 95 11:00:46 -274.492703 6.698282 BFGS: 96 11:00:47 -275.323443 6.640681 BFGS: 97 11:00:48 -276.145744 6.592048 BFGS: 98 11:00:48 -276.960159 6.545757 BFGS: 99 11:00:49 -277.767338 6.500156 BFGS: 100 11:00:50 -278.567738 6.456733 BFGS: 101 11:00:51 -279.361729 6.414396 BFGS: 102 11:00:52 -280.149533 6.373096 BFGS: 103 11:00:53 -280.931326 6.332820 BFGS: 104 11:00:54 -281.707267 6.293572 BFGS: 105 11:00:55 -282.477510 6.255368 BFGS: 106 11:00:56 -283.241999 6.216287 BFGS: 107 11:00:57 -284.000686 6.180914 BFGS: 108 11:00:58 -284.754420 6.146156 BFGS: 109 11:00:59 -285.503187 6.112391 BFGS: 110 11:00:59 -286.247093 6.079684 BFGS: 111 11:01:00 -286.986178 6.047978 BFGS: 112 11:01:01 -287.720932 6.017218 BFGS: 113 11:01:02 -288.451301 5.987517 BFGS: 114 11:01:03 -289.177486 5.958778 BFGS: 115 11:01:04 -289.899684 5.930951 BFGS: 116 11:01:04 -290.618103 5.904031 BFGS: 117 11:01:05 -291.332974 5.878120 BFGS: 118 11:01:06 -292.044574 5.853547 BFGS: 119 11:01:07 -292.753275 5.831098 BFGS: 120 11:01:08 -293.459642 5.812433 BFGS: 121 11:01:08 -294.164648 5.800883 BFGS: 122 11:01:09 -294.870543 5.801979 BFGS: 123 11:01:10 -295.584006 5.826250 BFGS: 124 11:01:11 -296.316160 5.877806 BFGS: 125 11:01:12 -297.080052 5.946983 BFGS: 126 11:01:13 -297.943124 6.187769 BFGS: 127 11:01:13 -298.940955 5.993921 BFGS: 128 11:01:14 -299.631064 4.945556 BFGS: 129 11:01:15 -300.372540 4.516256 BFGS: 130 11:01:16 -301.141549 4.326473 BFGS: 131 11:01:16 -301.888940 4.188282 BFGS: 132 11:01:17 -302.609865 4.071647 BFGS: 133 11:01:18 -303.310156 3.971965 BFGS: 134 11:01:19 -303.991727 3.883175 BFGS: 135 11:01:20 -304.656315 3.802644 BFGS: 136 11:01:21 -305.303315 3.727215 BFGS: 137 11:01:21 -305.936369 3.658045 BFGS: 138 11:01:22 -306.553168 3.591798 BFGS: 139 11:01:23 -307.159108 3.531549 BFGS: 140 11:01:24 -307.752294 3.474772 BFGS: 141 11:01:25 -308.332294 3.420270 BFGS: 142 11:01:25 -308.893327 3.363647 BFGS: 143 11:01:26 -309.446414 3.313091 BFGS: 144 11:01:27 -309.988606 3.265399 BFGS: 145 11:01:28 -310.516499 3.219949 BFGS: 146 11:01:28 -311.025859 3.173603 BFGS: 147 11:01:29 -311.527075 3.133884 BFGS: 148 11:01:30 -312.007050 3.092648 BFGS: 149 11:01:31 -312.474847 3.057222 BFGS: 150 11:01:31 -312.943290 3.045239 BFGS: 151 11:01:32 -313.408453 3.032803 BFGS: 152 11:01:33 -313.865434 3.036295 BFGS: 153 11:01:34 -314.316882 3.061793 BFGS: 154 11:01:34 -314.743087 3.184392 BFGS: 155 11:01:35 -315.201420 3.384529 BFGS: 156 11:01:36 -315.678426 3.246480 BFGS: 157 11:01:37 -316.172839 3.050479 BFGS: 158 11:01:37 -316.676972 3.016255 BFGS: 159 11:01:38 -317.153408 2.915629 BFGS: 160 11:01:39 -317.615101 2.856634 BFGS: 161 11:01:40 -318.057267 2.774592 BFGS: 162 11:01:40 -318.484426 2.759155 BFGS: 163 11:01:41 -318.895072 2.781782 BFGS: 164 11:01:42 -319.291763 2.813303 BFGS: 165 11:01:42 -319.673800 2.838769 BFGS: 166 11:01:43 -320.043023 2.871680 BFGS: 167 11:01:44 -320.398988 2.899084 BFGS: 168 11:01:45 -320.743224 2.933956 BFGS: 169 11:01:45 -321.075344 2.963632 BFGS: 170 11:01:46 -321.396829 3.001406 BFGS: 171 11:01:47 -321.706936 3.034006 BFGS: 172 11:01:47 -322.007705 3.075595 BFGS: 173 11:01:48 -322.298389 3.112008 BFGS: 174 11:01:49 -322.580999 3.158424 BFGS: 175 11:01:50 -322.854982 3.199936 BFGS: 176 11:01:50 -323.121798 3.252510 BFGS: 177 11:01:51 -323.377642 3.207055 BFGS: 178 11:01:52 -323.628318 3.249650 BFGS: 179 11:01:52 -323.868860 3.293404 BFGS: 180 11:01:53 -324.110165 3.355292 BFGS: 181 11:01:54 -324.345490 3.410890 BFGS: 182 11:01:54 -324.576530 3.493754 BFGS: 183 11:01:55 -324.808077 3.585476 BFGS: 184 11:01:56 -325.063303 3.704393 BFGS: 185 11:01:57 -325.309131 3.816116 BFGS: 186 11:01:57 -325.570632 3.986623 BFGS: 187 11:01:58 -325.840847 3.997332 BFGS: 188 11:01:59 -326.091111 3.932147 BFGS: 189 11:01:59 -326.310214 3.644121 BFGS: 190 11:02:00 -326.477305 3.217986 BFGS: 191 11:02:01 -326.611360 2.870583 BFGS: 192 11:02:02 -326.727591 2.672196 BFGS: 193 11:02:02 -326.847731 2.500755 BFGS: 194 11:02:03 -326.961579 2.533617 BFGS: 195 11:02:04 -327.067935 2.362200 BFGS: 196 11:02:04 -327.143979 2.263501 BFGS: 197 11:02:05 -327.200768 2.120839 BFGS: 198 11:02:06 -327.220025 2.150605 BFGS: 199 11:02:07 -327.252168 2.193522 BFGS: 200 11:02:07 -327.295439 2.326135 BFGS: 201 11:02:08 -327.317477 2.431871 BFGS: 202 11:02:09 -327.332005 2.410142 BFGS: 203 11:02:09 -327.335749 2.451401 BFGS: 204 11:02:10 -327.337637 2.369135 BFGS: 205 11:02:11 -327.347461 2.271481 BFGS: 206 11:02:12 -327.360739 2.061448 BFGS: 207 11:02:12 -327.376603 1.955160 BFGS: 208 11:02:13 -327.391680 1.903143 BFGS: 209 11:02:14 -327.405861 1.898635 BFGS: 210 11:02:14 -327.418915 1.939654 BFGS: 211 11:02:15 -327.429341 2.006376 BFGS: 212 11:02:16 -327.433386 2.082006 BFGS: 213 11:02:17 -327.429880 2.107972 BFGS: 214 11:02:17 -327.438536 2.054294 BFGS: 215 11:02:18 -327.450647 1.852635 BFGS: 216 11:02:19 -327.455521 1.846753 BFGS: 217 11:02:19 -327.466928 1.874007 BFGS: 218 11:02:20 -327.467351 1.897967 BFGS: 219 11:02:21 -327.478596 1.928007 BFGS: 220 11:02:22 -327.489608 1.979609 BFGS: 221 11:02:22 -327.498110 2.021790 BFGS: 222 11:02:23 -327.510179 2.042605 BFGS: 223 11:02:24 -327.522644 2.049767 BFGS: 224 11:02:24 -327.533882 2.049026 BFGS: 225 11:02:25 -327.543150 2.020391 BFGS: 226 11:02:26 -327.553619 1.998925 BFGS: 227 11:02:26 -327.562469 1.986472 BFGS: 228 11:02:27 -327.569449 1.967442 BFGS: 229 11:02:28 -327.574414 1.951239 BFGS: 230 11:02:29 -327.577469 1.940520 BFGS: 231 11:02:29 -327.580242 1.943982 BFGS: 232 11:02:30 -327.581391 1.954980 BFGS: 233 11:02:31 -327.582976 1.984824 BFGS: 234 11:02:31 -327.584200 2.007123 BFGS: 235 11:02:32 -327.584819 2.012945 BFGS: 236 11:02:33 -327.585058 2.008627 BFGS: 237 11:02:34 -327.585189 2.000988 BFGS: 238 11:02:34 -327.585238 1.996175 BFGS: 239 11:02:35 -327.585276 1.987812 BFGS: 240 11:02:36 -327.585280 1.986527 BFGS: 241 11:02:37 -327.585284 1.985261 BFGS: 242 11:02:38 -327.585288 1.984229 BFGS: 243 11:02:38 -327.585303 1.981464 BFGS: 244 11:02:39 -327.585336 1.976934 BFGS: 245 11:02:40 -327.585422 1.968447 BFGS: 246 11:02:41 -327.585636 1.954033 BFGS: 247 11:02:41 -327.586185 1.929511 BFGS: 248 11:02:42 -327.587583 1.889216 BFGS: 249 11:02:43 -327.589737 1.822998 BFGS: 250 11:02:44 -327.598856 1.728814 BFGS: 251 11:02:44 -327.622444 1.602837 BFGS: 252 11:02:45 -327.678912 1.491720 BFGS: 253 11:02:46 -327.755722 1.618036 BFGS: 254 11:02:47 -327.847392 1.646168 BFGS: 255 11:02:47 -327.957613 1.543729 BFGS: 256 11:02:48 -328.080909 1.269141 BFGS: 257 11:02:49 -328.171803 0.739349 BFGS: 258 11:02:50 -328.194257 0.336091 BFGS: 259 11:02:50 -328.198906 0.085708 BFGS: 260 11:02:51 -328.199430 0.008969 BFGS: 261 11:02:52 -328.199442 0.001652 BFGS: 262 11:02:53 -328.199443 0.000686 BFGS: 263 11:02:53 -328.199443 0.000101 BFGS: 264 11:02:54 -328.199443 0.000021 BFGS: 265 11:02:55 -328.199443 0.000003 BFGS: 266 11:02:56 -328.199443 0.000001 BFGS: 267 11:02:56 -328.199443 0.000000 BFGS: 268 11:02:57 -328.199443 0.000000 BFGS: 269 11:02:58 -328.199443 0.000000 BFGS: 270 11:02:59 -328.199443 0.000000 Minimization converged after 270 steps. Maximum force component: 4.618490335690228e-09 eV/Angstrom Maximum stress component: 2.2773987580328788e-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 = [[0.00000000e+00 0.00000000e+00 8.52896566e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.90147057e-01 3.90147057e-01 2.96322761e-01] [6.09852943e-01 6.09852943e-01 2.96322761e-01] [1.09852943e-01 8.90147057e-01 7.96322761e-01] [8.90147057e-01 1.09852943e-01 7.96322761e-01] [6.09852943e-01 3.90147057e-01 7.03677239e-01] [3.90147057e-01 6.09852943e-01 7.03677239e-01] [8.90147057e-01 8.90147057e-01 2.03677239e-01] [1.09852943e-01 1.09852943e-01 2.03677239e-01] [2.47391008e-01 2.47391008e-01 5.87936263e-01] [7.52608992e-01 7.52608992e-01 5.87936263e-01] [2.52608992e-01 7.47391008e-01 8.79362632e-02] [7.47391008e-01 2.52608992e-01 8.79362632e-02] [7.52608992e-01 2.47391008e-01 4.12063737e-01] [2.47391008e-01 7.52608992e-01 4.12063737e-01] [7.47391008e-01 7.47391008e-01 9.12063737e-01] [2.52608992e-01 2.52608992e-01 9.12063737e-01] [7.84602428e-01 5.79651567e-01 4.19960081e-01] [2.15397572e-01 4.20348433e-01 4.19960081e-01] [9.20348433e-01 2.84602428e-01 9.19960081e-01] [7.96515666e-02 7.15397572e-01 9.19960081e-01] [2.15397572e-01 5.79651567e-01 5.80039919e-01] [7.84602428e-01 4.20348433e-01 5.80039919e-01] [7.96515666e-02 2.84602428e-01 8.00399188e-02] [9.20348433e-01 7.15397572e-01 8.00399188e-02] [7.15397572e-01 9.20348433e-01 8.00399188e-02] [2.84602428e-01 7.96515666e-02 8.00399188e-02] [5.79651567e-01 2.15397572e-01 5.80039919e-01] [4.20348433e-01 7.84602428e-01 5.80039919e-01] [2.84602428e-01 9.20348433e-01 9.19960081e-01] [7.15397572e-01 7.96515666e-02 9.19960081e-01] [4.20348433e-01 2.15397572e-01 4.19960081e-01] [5.79651567e-01 7.84602428e-01 4.19960081e-01] [7.75578993e-01 5.76966651e-01 8.74030766e-02] [2.24421007e-01 4.23033349e-01 8.74030766e-02] [9.23033349e-01 2.75578993e-01 5.87403077e-01] [7.69666512e-02 7.24421007e-01 5.87403077e-01] [2.24421007e-01 5.76966651e-01 9.12596923e-01] [7.75578993e-01 4.23033349e-01 9.12596923e-01] [7.69666512e-02 2.75578993e-01 4.12596923e-01] [9.23033349e-01 7.24421007e-01 4.12596923e-01] [7.24421007e-01 9.23033349e-01 4.12596923e-01] [2.75578993e-01 7.69666512e-02 4.12596923e-01] [5.76966651e-01 2.24421007e-01 9.12596923e-01] [4.23033349e-01 7.75578993e-01 9.12596923e-01] [2.75578993e-01 9.23033349e-01 5.87403077e-01] [7.24421007e-01 7.69666512e-02 5.87403077e-01] [4.23033349e-01 2.24421007e-01 8.74030766e-02] [5.76966651e-01 7.75578993e-01 8.74030766e-02]] cellpar = Cell([[10.359251960030063, 2.853272228164395e-35, 7.502224515224563e-39], [-2.4368381560257824e-35, 10.359251960030077, 3.693601309185038e-18], [-4.059618438840656e-38, 2.009469707778728e-18, 5.945843266061846]]) forces = [[-3.84465271e-65 1.63440178e-29 5.82747534e-48] [ 3.84465271e-65 -1.63440178e-29 -5.82747534e-48] [-3.08024338e-09 -3.08024338e-09 3.69903833e-09] [ 3.08024338e-09 3.08024338e-09 3.69903833e-09] [ 3.08024338e-09 -3.08024338e-09 3.69903833e-09] [-3.08024338e-09 3.08024338e-09 3.69903833e-09] [ 3.08024338e-09 -3.08024338e-09 -3.69903833e-09] [-3.08024338e-09 3.08024338e-09 -3.69903833e-09] [-3.08024338e-09 -3.08024338e-09 -3.69903833e-09] [ 3.08024338e-09 3.08024338e-09 -3.69903833e-09] [ 7.88587225e-10 7.88587225e-10 -4.61849034e-09] [-7.88587225e-10 -7.88587225e-10 -4.61849034e-09] [-7.88587225e-10 7.88587225e-10 -4.61849034e-09] [ 7.88587225e-10 -7.88587225e-10 -4.61849034e-09] [-7.88587225e-10 7.88587225e-10 4.61849034e-09] [ 7.88587225e-10 -7.88587225e-10 4.61849034e-09] [ 7.88587225e-10 7.88587225e-10 4.61849034e-09] [-7.88587225e-10 -7.88587225e-10 4.61849034e-09] [-2.84753125e-09 2.77640376e-09 1.83277360e-09] [ 2.84753125e-09 -2.77640376e-09 1.83277360e-09] [-2.77640376e-09 -2.84753125e-09 1.83277360e-09] [ 2.77640376e-09 2.84753125e-09 1.83277360e-09] [ 2.84753125e-09 2.77640376e-09 -1.83277360e-09] [-2.84753125e-09 -2.77640376e-09 -1.83277360e-09] [ 2.77640376e-09 -2.84753125e-09 -1.83277360e-09] [-2.77640376e-09 2.84753125e-09 -1.83277360e-09] [ 2.84753125e-09 -2.77640376e-09 -1.83277360e-09] [-2.84753125e-09 2.77640376e-09 -1.83277360e-09] [ 2.77640376e-09 2.84753125e-09 -1.83277360e-09] [-2.77640376e-09 -2.84753125e-09 -1.83277360e-09] [-2.84753125e-09 -2.77640376e-09 1.83277360e-09] [ 2.84753125e-09 2.77640376e-09 1.83277360e-09] [-2.77640376e-09 2.84753125e-09 1.83277360e-09] [ 2.77640376e-09 -2.84753125e-09 1.83277360e-09] [-7.30395511e-10 5.55066195e-10 -3.23029867e-09] [ 7.30395511e-10 -5.55066195e-10 -3.23029867e-09] [-5.55066195e-10 -7.30395511e-10 -3.23029867e-09] [ 5.55066195e-10 7.30395511e-10 -3.23029867e-09] [ 7.30395511e-10 5.55066195e-10 3.23029867e-09] [-7.30395511e-10 -5.55066195e-10 3.23029867e-09] [ 5.55066195e-10 -7.30395511e-10 3.23029867e-09] [-5.55066195e-10 7.30395511e-10 3.23029867e-09] [ 7.30395511e-10 -5.55066195e-10 3.23029867e-09] [-7.30395511e-10 5.55066195e-10 3.23029867e-09] [ 5.55066195e-10 7.30395511e-10 3.23029867e-09] [-5.55066195e-10 -7.30395511e-10 3.23029867e-09] [-7.30395511e-10 -5.55066195e-10 -3.23029867e-09] [ 7.30395511e-10 5.55066195e-10 -3.23029867e-09] [-5.55066195e-10 7.30395511e-10 -3.23029867e-09] [ 5.55066195e-10 -7.30395511e-10 -3.23029867e-09]] stress = [2.27739876e-10 2.27739876e-10 1.45997220e-10 9.96830700e-29 2.56146589e-32 1.74845228e-50] energy per atom = -6.540728067450163 =============================================== ==== 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 11:03:06 -16.300611 25.379813 BFGS: 1 11:03:08 -37.852623 19.734928 BFGS: 2 11:03:09 -43.716542 20.736401 BFGS: 3 11:03:10 -49.079098 21.374904 BFGS: 4 11:03:11 -53.481774 21.404079 BFGS: 5 11:03:12 -57.776353 21.184007 BFGS: 6 11:03:13 -62.257830 20.963231 BFGS: 7 11:03:14 -66.556277 20.580403 BFGS: 8 11:03:15 -70.642166 20.081713 BFGS: 9 11:03:16 -74.594118 19.631723 BFGS: 10 11:03:17 -78.322418 19.194759 BFGS: 11 11:03:18 -82.009797 18.862755 BFGS: 12 11:03:19 -85.620817 18.414157 BFGS: 13 11:03:20 -89.122814 17.922673 BFGS: 14 11:03:21 -92.473167 17.466401 BFGS: 15 11:03:22 -95.463296 16.941378 BFGS: 16 11:03:23 -98.308605 16.382346 BFGS: 17 11:03:24 -100.960012 15.898726 BFGS: 18 11:03:25 -103.377368 15.429842 BFGS: 19 11:03:27 -105.604910 15.022091 BFGS: 20 11:03:28 -107.662860 14.655639 BFGS: 21 11:03:29 -109.566832 14.328060 BFGS: 22 11:03:30 -111.348869 14.040855 BFGS: 23 11:03:31 -113.020781 13.782286 BFGS: 24 11:03:32 -114.599905 13.554560 BFGS: 25 11:03:33 -116.099367 13.351901 BFGS: 26 11:03:34 -117.527696 13.169945 BFGS: 27 11:03:35 -118.894891 13.007921 BFGS: 28 11:03:36 -120.205643 12.858955 BFGS: 29 11:03:37 -121.465547 12.728332 BFGS: 30 11:03:38 -122.678545 12.608468 BFGS: 31 11:03:39 -123.847433 12.503176 BFGS: 32 11:03:40 -124.977125 12.406023 BFGS: 33 11:03:41 -126.071600 12.318876 BFGS: 34 11:03:42 -127.131658 12.239064 BFGS: 35 11:03:43 -128.159914 12.166453 BFGS: 36 11:03:44 -129.166054 12.102652 BFGS: 37 11:03:45 -130.139617 12.041981 BFGS: 38 11:03:46 -131.086214 11.987655 BFGS: 39 11:03:47 -132.006473 11.937820 BFGS: 40 11:03:48 -132.902733 11.893087 BFGS: 41 11:03:51 -133.776052 11.852895 BFGS: 42 11:03:51 -134.627759 11.817318 BFGS: 43 11:03:52 -135.458767 11.786167 BFGS: 44 11:03:53 -136.269977 11.759441 BFGS: 45 11:03:54 -137.062130 11.737104 BFGS: 46 11:03:56 -137.835920 11.719197 BFGS: 47 11:03:57 -138.591976 11.705784 BFGS: 48 11:03:58 -139.330901 11.696985 BFGS: 49 11:03:59 -140.053283 11.692961 BFGS: 50 11:04:00 -140.759721 11.693924 BFGS: 51 11:04:01 -141.450816 11.699490 BFGS: 52 11:04:02 -142.128849 11.711249 BFGS: 53 11:04:03 -142.792142 11.729403 BFGS: 54 11:04:04 -143.441366 11.753259 BFGS: 55 11:04:05 -144.078628 11.780860 BFGS: 56 11:04:06 -144.717438 11.821029 BFGS: 57 11:04:07 -145.336682 11.866590 BFGS: 58 11:04:08 -145.956333 11.921373 BFGS: 59 11:04:09 -146.564761 11.983307 BFGS: 60 11:04:10 -147.178931 12.052668 BFGS: 61 11:04:11 -147.794288 12.128451 BFGS: 62 11:04:12 -148.420385 12.209251 BFGS: 63 11:04:13 -149.058045 12.293005 BFGS: 64 11:04:14 -149.713123 12.377124 BFGS: 65 11:04:15 -150.388877 12.458740 BFGS: 66 11:04:16 -151.087128 12.535024 BFGS: 67 11:04:17 -151.807799 12.603591 BFGS: 68 11:04:17 -152.549124 12.662740 BFGS: 69 11:04:18 -153.308318 12.711582 BFGS: 70 11:04:19 -154.082279 12.749971 BFGS: 71 11:04:20 -154.868148 12.778332 BFGS: 72 11:04:21 -155.663611 12.797454 BFGS: 73 11:04:23 -156.466982 12.808298 BFGS: 74 11:04:23 -157.277144 12.811870 BFGS: 75 11:04:24 -158.093419 12.809145 BFGS: 76 11:04:25 -158.915420 12.801101 BFGS: 77 11:04:26 -159.742673 12.867227 BFGS: 78 11:04:27 -160.551731 12.765985 BFGS: 79 11:04:28 -161.375039 12.744793 BFGS: 80 11:04:29 -162.204459 12.719835 BFGS: 81 11:04:30 -163.041256 12.691904 BFGS: 82 11:04:31 -163.885510 12.661239 BFGS: 83 11:04:31 -164.737558 12.628155 BFGS: 84 11:04:32 -165.597435 12.592846 BFGS: 85 11:04:33 -166.465181 12.555508 BFGS: 86 11:04:34 -167.341103 12.516399 BFGS: 87 11:04:35 -168.224991 12.475475 BFGS: 88 11:04:36 -169.116616 12.432950 BFGS: 89 11:04:37 -170.015970 12.388999 BFGS: 90 11:04:38 -170.922958 12.343769 BFGS: 91 11:04:38 -171.837518 12.297417 BFGS: 92 11:04:39 -172.759565 12.250108 BFGS: 93 11:04:40 -173.689023 12.202027 BFGS: 94 11:04:41 -174.625822 12.153387 BFGS: 95 11:04:42 -175.569910 12.104446 BFGS: 96 11:04:43 -176.521258 12.055586 BFGS: 97 11:04:44 -177.479836 12.082459 BFGS: 98 11:04:45 -178.434897 11.956413 BFGS: 99 11:04:46 -179.401696 11.908883 BFGS: 100 11:04:47 -180.376323 11.862551 BFGS: 101 11:04:48 -181.359189 11.818119 BFGS: 102 11:04:49 -182.343354 11.698742 BFGS: 103 11:04:50 -183.290161 11.717490 BFGS: 104 11:04:51 -184.242318 11.588077 BFGS: 105 11:04:52 -185.206340 11.535739 BFGS: 106 11:04:53 -186.178621 11.557700 BFGS: 107 11:04:54 -187.154804 11.434218 BFGS: 108 11:04:54 -188.144148 11.387547 BFGS: 109 11:04:55 -189.142001 11.344076 BFGS: 110 11:04:56 -190.149152 11.304082 BFGS: 111 11:04:57 -191.162579 11.332886 BFGS: 112 11:04:58 -192.173539 11.214894 BFGS: 113 11:04:59 -193.192092 11.176257 BFGS: 114 11:05:00 -194.220375 11.149867 BFGS: 115 11:05:01 -195.255459 11.124774 BFGS: 116 11:05:02 -196.304647 11.114301 BFGS: 117 11:05:03 -197.365543 11.113419 BFGS: 118 11:05:03 -198.450889 11.124880 BFGS: 119 11:05:05 -199.575583 11.152720 BFGS: 120 11:05:05 -200.757022 11.203062 BFGS: 121 11:05:06 -202.018371 11.284810 BFGS: 122 11:05:07 -203.391579 11.409692 BFGS: 123 11:05:08 -204.916899 11.588038 BFGS: 124 11:05:09 -206.537886 11.680095 BFGS: 125 11:05:10 -208.106384 11.789199 BFGS: 126 11:05:11 -209.587106 11.842583 BFGS: 127 11:05:12 -210.964385 11.830652 BFGS: 128 11:05:13 -212.282048 11.788679 BFGS: 129 11:05:14 -213.563924 11.720385 BFGS: 130 11:05:16 -214.813331 11.643248 BFGS: 131 11:05:17 -216.034562 11.564049 BFGS: 132 11:05:18 -217.230148 11.485900 BFGS: 133 11:05:19 -218.402313 11.406062 BFGS: 134 11:05:21 -219.555265 11.332814 BFGS: 135 11:05:22 -220.688613 11.256176 BFGS: 136 11:05:23 -221.803748 11.185718 BFGS: 137 11:05:24 -222.907539 11.116254 BFGS: 138 11:05:25 -224.000875 11.047218 BFGS: 139 11:05:26 -225.085399 10.978138 BFGS: 140 11:05:27 -226.162832 10.908658 BFGS: 141 11:05:28 -227.234768 10.838430 BFGS: 142 11:05:29 -228.302671 10.767229 BFGS: 143 11:05:30 -229.367812 10.694887 BFGS: 144 11:05:31 -230.431284 10.621301 BFGS: 145 11:05:32 -231.493999 10.546423 BFGS: 146 11:05:33 -232.556700 10.470259 BFGS: 147 11:05:34 -233.619962 10.392864 BFGS: 148 11:05:35 -234.683946 10.311231 BFGS: 149 11:05:37 -235.744459 10.231454 BFGS: 150 11:05:38 -236.809604 10.151063 BFGS: 151 11:05:39 -237.877314 10.070086 BFGS: 152 11:05:40 -238.946864 9.988678 BFGS: 153 11:05:41 -240.017849 9.907036 BFGS: 154 11:05:42 -241.089915 9.825387 BFGS: 155 11:05:43 -242.162441 9.741036 BFGS: 156 11:05:44 -243.234469 9.660112 BFGS: 157 11:05:45 -244.306564 9.579980 BFGS: 158 11:05:46 -245.378269 9.500876 BFGS: 159 11:05:46 -246.449098 9.423049 BFGS: 160 11:05:47 -247.518559 9.346763 BFGS: 161 11:05:49 -248.585699 9.253336 BFGS: 162 11:05:50 -249.658813 9.177630 BFGS: 163 11:05:51 -250.723436 9.096881 BFGS: 164 11:05:52 -251.784668 9.026128 BFGS: 165 11:05:53 -252.841827 8.958081 BFGS: 166 11:05:54 -253.894260 8.892857 BFGS: 167 11:05:55 -254.941708 8.830647 BFGS: 168 11:05:56 -255.983982 8.771667 BFGS: 169 11:05:57 -257.020894 8.716138 BFGS: 170 11:05:58 -258.049490 8.661191 BFGS: 171 11:05:59 -259.070749 8.606959 BFGS: 172 11:06:00 -260.086954 8.555726 BFGS: 173 11:06:01 -261.102833 8.513197 BFGS: 174 11:06:02 -262.105982 8.471833 BFGS: 175 11:06:03 -263.103753 8.436109 BFGS: 176 11:06:04 -264.085511 8.399828 BFGS: 177 11:06:05 -265.063790 8.372225 BFGS: 178 11:06:05 -266.037632 8.359907 BFGS: 179 11:06:06 -266.997709 8.274839 BFGS: 180 11:06:07 -267.994880 8.285815 BFGS: 181 11:06:08 -268.962976 8.329872 BFGS: 182 11:06:09 -269.898900 8.427942 BFGS: 183 11:06:10 -270.792587 8.605104 BFGS: 184 11:06:10 -271.623044 8.862279 BFGS: 185 11:06:11 -272.393371 9.140206 BFGS: 186 11:06:12 -273.091259 9.170922 BFGS: 187 11:06:13 -273.715821 9.077520 BFGS: 188 11:06:14 -274.397778 8.663308 BFGS: 189 11:06:15 -275.298593 7.987767 BFGS: 190 11:06:16 -276.412793 7.316693 BFGS: 191 11:06:17 -277.448422 6.936378 BFGS: 192 11:06:18 -278.439597 6.657212 BFGS: 193 11:06:19 -279.417924 6.430172 BFGS: 194 11:06:20 -280.351901 6.197791 BFGS: 195 11:06:21 -281.284869 5.995068 BFGS: 196 11:06:22 -282.199798 5.805757 BFGS: 197 11:06:23 -283.096971 5.629185 BFGS: 198 11:06:24 -283.976627 5.463653 BFGS: 199 11:06:25 -284.840520 5.311844 BFGS: 200 11:06:26 -285.688893 5.172661 BFGS: 201 11:06:27 -286.524327 5.048258 BFGS: 202 11:06:28 -287.349828 4.938358 BFGS: 203 11:06:29 -288.170609 4.921999 BFGS: 204 11:06:30 -288.988945 5.027702 BFGS: 205 11:06:31 -289.685072 5.023286 BFGS: 206 11:06:33 -290.334495 5.018962 BFGS: 207 11:06:34 -290.910376 4.997957 BFGS: 208 11:06:35 -291.483536 4.997231 BFGS: 209 11:06:36 -292.028219 4.994529 BFGS: 210 11:06:37 -292.562568 4.991595 BFGS: 211 11:06:38 -293.092711 4.984195 BFGS: 212 11:06:39 -293.633295 4.968852 BFGS: 213 11:06:40 -294.186163 4.938274 BFGS: 214 11:06:41 -294.765984 4.894057 BFGS: 215 11:06:42 -295.470179 4.837693 BFGS: 216 11:06:43 -296.353457 4.548179 BFGS: 217 11:06:44 -297.323114 4.761240 BFGS: 218 11:06:45 -298.197693 5.412705 BFGS: 219 11:06:46 -298.913372 6.174468 BFGS: 220 11:06:47 -299.376019 6.361632 BFGS: 221 11:06:48 -299.863419 6.467126 BFGS: 222 11:06:49 -300.325333 6.502042 BFGS: 223 11:06:50 -300.783659 6.497302 BFGS: 224 11:06:51 -301.208610 6.433147 BFGS: 225 11:06:52 -301.612120 6.336911 BFGS: 226 11:06:53 -301.978405 6.197102 BFGS: 227 11:06:54 -302.318255 6.039361 BFGS: 228 11:06:55 -302.622676 5.926012 BFGS: 229 11:06:56 -302.885345 5.681684 BFGS: 230 11:06:57 -303.155784 5.510442 BFGS: 231 11:06:58 -303.382485 5.276361 BFGS: 232 11:06:59 -303.607276 5.086573 BFGS: 233 11:07:00 -303.802344 4.863434 BFGS: 234 11:07:01 -303.991166 4.778106 BFGS: 235 11:07:02 -304.159920 4.840787 BFGS: 236 11:07:03 -304.321310 4.906208 BFGS: 237 11:07:04 -304.468496 4.968514 BFGS: 238 11:07:05 -304.608773 5.029129 BFGS: 239 11:07:06 -304.738707 5.086706 BFGS: 240 11:07:07 -304.862645 5.143720 BFGS: 241 11:07:08 -304.979477 5.190565 BFGS: 242 11:07:09 -305.091529 5.230559 BFGS: 243 11:07:09 -305.198928 5.262819 BFGS: 244 11:07:10 -305.303310 5.284736 BFGS: 245 11:07:11 -305.405086 5.296086 BFGS: 246 11:07:12 -305.505745 5.293859 BFGS: 247 11:07:13 -305.605883 5.277810 BFGS: 248 11:07:14 -305.706082 5.244687 BFGS: 249 11:07:15 -305.808802 5.194461 BFGS: 250 11:07:15 -305.915010 5.122494 BFGS: 251 11:07:16 -306.025170 5.030427 BFGS: 252 11:07:17 -306.137865 4.912072 BFGS: 253 11:07:18 -306.259188 4.770489 BFGS: 254 11:07:19 -306.387633 4.593398 BFGS: 255 11:07:20 -306.520281 4.404392 BFGS: 256 11:07:21 -306.656866 4.205221 BFGS: 257 11:07:22 -306.840916 3.851269 BFGS: 258 11:07:23 -307.000526 3.571871 BFGS: 259 11:07:24 -307.206479 3.170479 BFGS: 260 11:07:25 -307.461148 2.675369 BFGS: 261 11:07:26 -307.731616 2.540195 BFGS: 262 11:07:27 -308.096491 2.480135 BFGS: 263 11:07:29 -308.638228 2.409000 BFGS: 264 11:07:30 -309.006105 2.347470 BFGS: 265 11:07:31 -309.194173 2.317092 BFGS: 266 11:07:32 -309.347050 2.304102 BFGS: 267 11:07:33 -309.490286 2.307272 BFGS: 268 11:07:34 -309.633669 2.322943 BFGS: 269 11:07:35 -309.772970 2.341654 BFGS: 270 11:07:36 -309.915508 2.366621 BFGS: 271 11:07:37 -310.058640 2.392797 BFGS: 272 11:07:38 -310.214743 2.428252 BFGS: 273 11:07:39 -310.370020 2.459028 BFGS: 274 11:07:40 -310.529151 2.491512 BFGS: 275 11:07:40 -310.698131 2.531265 BFGS: 276 11:07:41 -310.876804 2.577299 BFGS: 277 11:07:42 -311.067400 2.631006 BFGS: 278 11:07:43 -311.276145 2.702895 BFGS: 279 11:07:44 -311.507234 2.786709 BFGS: 280 11:07:45 -311.764453 2.883598 BFGS: 281 11:07:45 -311.900615 2.897665 BFGS: 282 11:07:46 -312.023207 2.861870 BFGS: 283 11:07:47 -312.130749 2.808166 BFGS: 284 11:07:48 -312.227734 2.739280 BFGS: 285 11:07:49 -312.319835 2.659095 BFGS: 286 11:07:50 -312.404132 2.565325 BFGS: 287 11:07:51 -312.478026 2.457710 BFGS: 288 11:07:52 -312.540806 2.334364 BFGS: 289 11:07:53 -312.601842 2.196202 BFGS: 290 11:07:54 -312.657552 2.034686 BFGS: 291 11:07:55 -312.718477 1.837268 BFGS: 292 11:07:56 -312.780793 1.583021 BFGS: 293 11:07:57 -312.856672 1.345182 BFGS: 294 11:07:58 -312.984635 1.416784 BFGS: 295 11:07:59 -313.152132 1.394914 BFGS: 296 11:08:00 -313.228881 1.331404 BFGS: 297 11:08:01 -313.289392 1.260110 BFGS: 298 11:08:02 -313.331178 1.185600 BFGS: 299 11:08:02 -313.366946 1.121345 BFGS: 300 11:08:03 -313.391249 0.998377 BFGS: 301 11:08:04 -313.412745 0.947517 BFGS: 302 11:08:05 -313.433182 0.808519 BFGS: 303 11:08:06 -313.454319 0.839505 BFGS: 304 11:08:07 -313.511749 0.963536 BFGS: 305 11:08:08 -313.562407 0.995427 BFGS: 306 11:08:09 -313.630808 0.980125 BFGS: 307 11:08:10 -313.703384 0.957284 BFGS: 308 11:08:10 -313.761042 0.843462 BFGS: 309 11:08:11 -313.810088 0.881863 BFGS: 310 11:08:12 -313.863755 1.016928 BFGS: 311 11:08:13 -313.836660 1.518146 BFGS: 312 11:08:14 -313.913519 1.037939 BFGS: 313 11:08:15 -313.945445 0.945776 BFGS: 314 11:08:15 -313.978411 0.873397 BFGS: 315 11:08:16 -314.005856 0.830220 BFGS: 316 11:08:17 -314.027346 0.793227 BFGS: 317 11:08:18 -314.045021 0.832222 BFGS: 318 11:08:19 -314.054065 0.819443 BFGS: 319 11:08:20 -314.071584 0.755991 BFGS: 320 11:08:21 -314.098916 0.767362 BFGS: 321 11:08:22 -314.104213 0.954996 BFGS: 322 11:08:23 -314.136942 0.882325 BFGS: 323 11:08:24 -314.173046 0.883292 BFGS: 324 11:08:25 -314.185173 0.949031 BFGS: 325 11:08:26 -314.209447 0.905846 BFGS: 326 11:08:27 -314.204965 0.979084 BFGS: 327 11:08:28 -314.224264 0.964038 BFGS: 328 11:08:29 -314.246299 0.993856 BFGS: 329 11:08:30 -314.281242 1.014236 BFGS: 330 11:08:31 -314.312437 1.005909 BFGS: 331 11:08:32 -314.354080 0.986958 BFGS: 332 11:08:33 -314.401432 0.964406 BFGS: 333 11:08:34 -314.439744 0.931605 BFGS: 334 11:08:35 -314.489889 0.875220 BFGS: 335 11:08:36 -314.543549 0.831627 BFGS: 336 11:08:37 -314.592642 0.780508 BFGS: 337 11:08:37 -314.638393 0.720404 BFGS: 338 11:08:38 -314.704993 0.649442 BFGS: 339 11:08:39 -314.726953 0.688803 BFGS: 340 11:08:41 -314.742335 0.833478 BFGS: 341 11:08:42 -314.731917 0.790275 BFGS: 342 11:08:43 -314.730671 0.809510 BFGS: 343 11:08:43 -314.730423 0.817111 BFGS: 344 11:08:44 -314.733713 0.830362 BFGS: 345 11:08:45 -314.740048 0.850108 BFGS: 346 11:08:46 -314.749573 0.875050 BFGS: 347 11:08:47 -314.761979 0.898711 BFGS: 348 11:08:48 -314.770977 0.903515 BFGS: 349 11:08:49 -314.775545 0.890638 BFGS: 350 11:08:50 -314.777803 0.870037 BFGS: 351 11:08:51 -314.776740 0.852467 BFGS: 352 11:08:52 -314.777353 0.846050 BFGS: 353 11:08:53 -314.777720 0.844765 BFGS: 354 11:08:54 -314.777905 0.848427 BFGS: 355 11:08:55 -314.778030 0.856305 BFGS: 356 11:08:56 -314.778083 0.862046 BFGS: 357 11:08:57 -314.778117 0.870016 BFGS: 358 11:08:59 -314.778126 0.872112 BFGS: 359 11:09:00 -314.778138 0.876644 BFGS: 360 11:09:01 -314.778144 0.878089 BFGS: 361 11:09:02 -314.778177 0.883630 BFGS: 362 11:09:03 -314.778242 0.890531 BFGS: 363 11:09:04 -314.778426 0.903302 BFGS: 364 11:09:05 -314.778886 0.923291 BFGS: 365 11:09:06 -314.780101 0.956212 BFGS: 366 11:09:07 -314.785477 1.009829 BFGS: 367 11:09:08 -314.794633 1.088663 BFGS: 368 11:09:08 -314.816263 1.212615 BFGS: 369 11:09:10 -314.863832 1.397674 BFGS: 370 11:09:11 -314.913010 1.574708 BFGS: 371 11:09:11 -314.963222 1.679224 BFGS: 372 11:09:12 -315.015525 1.741789 BFGS: 373 11:09:13 -315.069545 1.776498 BFGS: 374 11:09:14 -315.124738 1.790500 BFGS: 375 11:09:15 -315.188936 1.789393 BFGS: 376 11:09:16 -315.238912 1.771768 BFGS: 377 11:09:17 -315.293290 1.748196 BFGS: 378 11:09:18 -315.348072 1.711362 BFGS: 379 11:09:19 -315.401811 1.667324 BFGS: 380 11:09:20 -315.453687 1.618290 BFGS: 381 11:09:21 -315.503687 1.566992 BFGS: 382 11:09:22 -315.552448 1.510146 BFGS: 383 11:09:23 -315.599681 1.450758 BFGS: 384 11:09:24 -315.645136 1.389744 BFGS: 385 11:09:25 -315.688724 1.327695 BFGS: 386 11:09:26 -315.728384 1.264715 BFGS: 387 11:09:27 -315.766181 1.202091 BFGS: 388 11:09:28 -315.803214 1.141228 BFGS: 389 11:09:29 -315.838776 1.078934 BFGS: 390 11:09:30 -315.877387 1.016710 BFGS: 391 11:09:31 -315.909610 0.954668 BFGS: 392 11:09:32 -315.941537 0.879358 BFGS: 393 11:09:33 -315.970442 0.812500 BFGS: 394 11:09:34 -315.997311 0.748978 BFGS: 395 11:09:35 -316.022427 0.687025 BFGS: 396 11:09:36 -316.044411 0.626249 BFGS: 397 11:09:37 -316.066003 0.567254 BFGS: 398 11:09:38 -316.084724 0.507726 BFGS: 399 11:09:39 -316.093872 0.450084 BFGS: 400 11:09:40 -316.110239 0.395923 BFGS: 401 11:09:41 -316.122293 0.341514 BFGS: 402 11:09:42 -316.132276 0.287279 BFGS: 403 11:09:43 -316.147609 0.235502 BFGS: 404 11:09:44 -316.160716 0.188062 BFGS: 405 11:09:45 -316.173262 0.237845 BFGS: 406 11:09:47 -316.197173 0.337543 BFGS: 407 11:09:49 -316.224734 0.522362 BFGS: 408 11:09:50 -316.261840 0.672085 BFGS: 409 11:09:50 -316.293299 0.673873 BFGS: 410 11:09:51 -316.324583 0.635079 BFGS: 411 11:09:52 -316.339554 0.472917 BFGS: 412 11:09:53 -316.359277 0.592764 BFGS: 413 11:09:54 -316.377854 1.136268 BFGS: 414 11:09:54 -316.418981 1.768766 BFGS: 415 11:09:55 -316.807783 4.137089 BFGS: 416 11:09:56 -318.287627 6.922500 BFGS: 417 11:09:57 -320.056963 6.486350 BFGS: 418 11:09:57 -320.792360 6.673576 BFGS: 419 11:09:58 -321.470939 6.018091 BFGS: 420 11:09:59 -322.001283 5.830225 BFGS: 421 11:10:00 -322.493683 4.143481 BFGS: 422 11:10:00 -322.754395 3.330299 BFGS: 423 11:10:01 -322.907192 2.649643 BFGS: 424 11:10:02 -323.002767 2.545860 BFGS: 425 11:10:02 -323.094943 2.567520 BFGS: 426 11:10:03 -323.174053 2.598494 BFGS: 427 11:10:04 -323.244086 2.622059 BFGS: 428 11:10:05 -323.302767 2.656417 BFGS: 429 11:10:05 -323.352206 2.694895 BFGS: 430 11:10:06 -323.416938 2.755822 BFGS: 431 11:10:07 -323.480803 2.713543 BFGS: 432 11:10:08 -323.589690 2.464821 BFGS: 433 11:10:08 -323.625205 2.384928 BFGS: 434 11:10:09 -323.678025 2.324170 BFGS: 435 11:10:10 -323.698044 2.268650 BFGS: 436 11:10:10 -323.738669 2.329197 BFGS: 437 11:10:11 -323.828533 2.259171 BFGS: 438 11:10:12 -323.831996 2.455478 BFGS: 439 11:10:12 -323.896683 2.469380 BFGS: 440 11:10:13 -323.942427 2.302320 BFGS: 441 11:10:14 -323.980131 2.272329 BFGS: 442 11:10:15 -324.009872 2.206131 BFGS: 443 11:10:15 -324.037172 2.183469 BFGS: 444 11:10:16 -324.053022 2.207415 BFGS: 445 11:10:17 -324.075202 2.228456 BFGS: 446 11:10:18 -324.082351 2.263356 BFGS: 447 11:10:18 -324.078776 2.285097 BFGS: 448 11:10:19 -324.090207 2.281002 BFGS: 449 11:10:20 -324.098023 2.276323 BFGS: 450 11:10:20 -324.103420 2.268955 BFGS: 451 11:10:21 -324.110443 2.262638 BFGS: 452 11:10:22 -324.133015 2.248619 BFGS: 453 11:10:23 -324.145829 2.235901 BFGS: 454 11:10:23 -324.169019 2.241193 BFGS: 455 11:10:24 -324.175675 2.246979 BFGS: 456 11:10:25 -324.194086 2.258031 BFGS: 457 11:10:25 -324.221408 2.265615 BFGS: 458 11:10:26 -324.241044 2.272181 BFGS: 459 11:10:27 -324.260474 2.280434 BFGS: 460 11:10:28 -324.276763 2.289559 BFGS: 461 11:10:28 -324.295698 2.299338 BFGS: 462 11:10:29 -324.306896 2.303140 BFGS: 463 11:10:30 -324.321737 2.315482 BFGS: 464 11:10:30 -324.335632 2.317919 BFGS: 465 11:10:31 -324.348229 2.323299 BFGS: 466 11:10:32 -324.359672 2.327515 BFGS: 467 11:10:33 -324.369899 2.333106 BFGS: 468 11:10:33 -324.378839 2.340198 BFGS: 469 11:10:34 -324.386344 2.350286 BFGS: 470 11:10:35 -324.392237 2.364342 BFGS: 471 11:10:35 -324.396347 2.383949 BFGS: 472 11:10:36 -324.407447 2.407422 BFGS: 473 11:10:37 -324.410995 2.419052 BFGS: 474 11:10:38 -324.413518 2.402986 BFGS: 475 11:10:38 -324.414110 2.417122 BFGS: 476 11:10:39 -324.414390 2.399453 BFGS: 477 11:10:40 -324.414530 2.394067 BFGS: 478 11:10:40 -324.414595 2.391503 BFGS: 479 11:10:41 -324.412264 2.388097 BFGS: 480 11:10:42 -324.414644 2.396946 BFGS: 481 11:10:43 -324.414652 2.397079 BFGS: 482 11:10:43 -324.414657 2.396629 BFGS: 483 11:10:44 -324.414659 2.396397 BFGS: 484 11:10:45 -324.414660 2.395979 BFGS: 485 11:10:46 -324.414660 2.395933 BFGS: 486 11:10:46 -324.414661 2.395762 BFGS: 487 11:10:47 -324.414661 2.395695 BFGS: 488 11:10:48 -324.414663 2.395557 BFGS: 489 11:10:49 -324.414666 2.395437 BFGS: 490 11:10:49 -324.414676 2.395296 BFGS: 491 11:10:50 -324.414701 2.395192 BFGS: 492 11:10:51 -324.414767 2.395156 BFGS: 493 11:10:51 -324.414940 2.395292 BFGS: 494 11:10:52 -324.415392 2.395760 BFGS: 495 11:10:53 -324.415027 2.396592 BFGS: 496 11:10:54 -324.410653 2.396411 BFGS: 497 11:10:54 -324.420940 2.395308 BFGS: 498 11:10:55 -324.437020 2.394966 BFGS: 499 11:10:56 -324.490706 2.434242 BFGS: 500 11:10:57 -324.552627 2.410232 BFGS: 501 11:10:57 -324.646694 2.377939 BFGS: 502 11:10:58 -324.780139 2.316454 BFGS: 503 11:10:59 -324.984658 2.178703 BFGS: 504 11:10:59 -325.779297 1.775573 BFGS: 505 11:11:00 -325.963470 1.587327 BFGS: 506 11:11:01 -326.112337 1.539333 BFGS: 507 11:11:02 -326.233547 1.478072 BFGS: 508 11:11:02 -326.333700 1.423645 BFGS: 509 11:11:03 -326.433974 1.383808 BFGS: 510 11:11:04 -326.543954 1.352838 BFGS: 511 11:11:04 -326.656307 1.333379 BFGS: 512 11:11:05 -326.760071 1.324886 BFGS: 513 11:11:06 -326.868035 1.325867 BFGS: 514 11:11:07 -327.072028 1.317997 BFGS: 515 11:11:07 -327.288967 1.275337 BFGS: 516 11:11:08 -327.506132 1.207735 BFGS: 517 11:11:09 -327.679250 0.978477 BFGS: 518 11:11:10 -327.793473 0.649481 BFGS: 519 11:11:10 -327.863167 0.477506 BFGS: 520 11:11:11 -327.905423 0.507449 BFGS: 521 11:11:12 -327.942844 0.525258 BFGS: 522 11:11:12 -327.977339 0.547628 BFGS: 523 11:11:13 -328.010281 0.553106 BFGS: 524 11:11:14 -328.039397 0.524169 BFGS: 525 11:11:15 -328.065875 0.467820 BFGS: 526 11:11:15 -328.087766 0.440479 BFGS: 527 11:11:16 -328.100813 0.382688 BFGS: 528 11:11:17 -328.118217 0.329045 BFGS: 529 11:11:18 -328.132464 0.292111 BFGS: 530 11:11:18 -328.145589 0.252469 BFGS: 531 11:11:19 -328.150143 0.257012 BFGS: 532 11:11:20 -328.161031 0.351811 BFGS: 533 11:11:20 -328.167143 0.406766 BFGS: 534 11:11:21 -328.171530 0.451678 BFGS: 535 11:11:22 -328.177364 0.460455 BFGS: 536 11:11:23 -328.187929 0.415528 BFGS: 537 11:11:23 -328.193383 0.260170 BFGS: 538 11:11:24 -328.196975 0.147129 BFGS: 539 11:11:25 -328.199842 0.083072 BFGS: 540 11:11:26 -328.200825 0.058492 BFGS: 541 11:11:26 -328.199307 0.024810 BFGS: 542 11:11:27 -328.199426 0.008737 BFGS: 543 11:11:28 -328.199442 0.003516 BFGS: 544 11:11:28 -328.199443 0.000781 BFGS: 545 11:11:29 -328.199443 0.000096 BFGS: 546 11:11:30 -328.199443 0.000031 BFGS: 547 11:11:31 -328.199443 0.000006 BFGS: 548 11:11:31 -328.199443 0.000003 BFGS: 549 11:11:32 -328.199443 0.000001 BFGS: 550 11:11:33 -328.199443 0.000000 BFGS: 551 11:11:34 -328.199443 0.000000 BFGS: 552 11:11:34 -328.199443 0.000000 Minimization converged after 552 steps. Maximum force component: 4.323018356645644e-09 eV/Angstrom Maximum stress component: 3.047889118776928e-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 = [[2.37553920e-31 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.90147057e-01 8.90147057e-01 2.03677239e-01] [1.09852943e-01 1.09852943e-01 2.03677239e-01] [6.09852943e-01 3.90147057e-01 7.03677239e-01] [3.90147057e-01 6.09852943e-01 7.03677239e-01] [1.09852943e-01 8.90147057e-01 7.96322761e-01] [8.90147057e-01 1.09852943e-01 7.96322761e-01] [3.90147057e-01 3.90147057e-01 2.96322761e-01] [6.09852943e-01 6.09852943e-01 2.96322761e-01] [7.52608992e-01 7.52608992e-01 5.87936263e-01] [2.47391008e-01 2.47391008e-01 5.87936263e-01] [7.47391008e-01 2.52608992e-01 8.79362632e-02] [2.52608992e-01 7.47391008e-01 8.79362632e-02] [2.47391008e-01 7.52608992e-01 4.12063737e-01] [7.52608992e-01 2.47391008e-01 4.12063737e-01] [2.52608992e-01 2.52608992e-01 9.12063737e-01] [7.47391008e-01 7.47391008e-01 9.12063737e-01] [2.75578993e-01 7.69666512e-02 4.12596923e-01] [7.24421007e-01 9.23033349e-01 4.12596923e-01] [4.23033349e-01 7.75578993e-01 9.12596923e-01] [5.76966651e-01 2.24421007e-01 9.12596923e-01] [7.24421007e-01 7.69666512e-02 5.87403077e-01] [2.75578993e-01 9.23033349e-01 5.87403077e-01] [5.76966651e-01 7.75578993e-01 8.74030765e-02] [4.23033349e-01 2.24421007e-01 8.74030765e-02] [2.24421007e-01 4.23033349e-01 8.74030765e-02] [7.75578993e-01 5.76966651e-01 8.74030765e-02] [7.69666512e-02 7.24421007e-01 5.87403077e-01] [9.23033349e-01 2.75578993e-01 5.87403077e-01] [7.75578993e-01 4.23033349e-01 9.12596923e-01] [2.24421007e-01 5.76966651e-01 9.12596923e-01] [9.23033349e-01 7.24421007e-01 4.12596923e-01] [7.69666512e-02 2.75578993e-01 4.12596923e-01] [2.84602428e-01 7.96515665e-02 8.00399188e-02] [7.15397572e-01 9.20348433e-01 8.00399188e-02] [4.20348433e-01 7.84602428e-01 5.80039919e-01] [5.79651567e-01 2.15397572e-01 5.80039919e-01] [7.15397572e-01 7.96515665e-02 9.19960081e-01] [2.84602428e-01 9.20348433e-01 9.19960081e-01] [5.79651567e-01 7.84602428e-01 4.19960081e-01] [4.20348433e-01 2.15397572e-01 4.19960081e-01] [2.15397572e-01 4.20348433e-01 4.19960081e-01] [7.84602428e-01 5.79651567e-01 4.19960081e-01] [7.96515665e-02 7.15397572e-01 9.19960081e-01] [9.20348433e-01 2.84602428e-01 9.19960081e-01] [7.84602428e-01 4.20348433e-01 5.80039919e-01] [2.15397572e-01 5.79651567e-01 5.80039919e-01] [9.20348433e-01 7.15397572e-01 8.00399188e-02] [7.96515665e-02 2.84602428e-01 8.00399188e-02]] cellpar = Cell([[10.359251959588534, 1.2423783852233941e-34, -2.267467891777165e-35], [-1.6767374372991076e-35, 10.35925195958853, -3.714287482125266e-17], [1.5606759321521765e-34, -2.4652421517273722e-17, 5.945843266330586]]) forces = [[ 4.08600444e-30 -1.02150111e-30 2.81426598e-29] [-8.17200888e-30 -7.77893262e-47 1.87617732e-29] [ 1.85616368e-09 1.85616368e-09 -3.55416680e-10] [-1.85616368e-09 -1.85616368e-09 -3.55416680e-10] [-1.85616368e-09 1.85616368e-09 -3.55416680e-10] [ 1.85616368e-09 -1.85616368e-09 -3.55416680e-10] [-1.85616368e-09 1.85616368e-09 3.55416680e-10] [ 1.85616368e-09 -1.85616368e-09 3.55416680e-10] [ 1.85616368e-09 1.85616368e-09 3.55416680e-10] [-1.85616368e-09 -1.85616368e-09 3.55416680e-10] [ 2.55806072e-10 2.55806072e-10 -3.57359100e-10] [-2.55806072e-10 -2.55806072e-10 -3.57359100e-10] [-2.55806072e-10 2.55806072e-10 -3.57359100e-10] [ 2.55806072e-10 -2.55806072e-10 -3.57359100e-10] [-2.55806072e-10 2.55806072e-10 3.57359100e-10] [ 2.55806072e-10 -2.55806072e-10 3.57359100e-10] [ 2.55806072e-10 2.55806072e-10 3.57359100e-10] [-2.55806072e-10 -2.55806072e-10 3.57359100e-10] [ 3.29750564e-09 -1.36017837e-09 1.27472854e-09] [-3.29750564e-09 1.36017837e-09 1.27472854e-09] [ 1.36017837e-09 3.29750564e-09 1.27472854e-09] [-1.36017837e-09 -3.29750564e-09 1.27472854e-09] [-3.29750564e-09 -1.36017837e-09 -1.27472854e-09] [ 3.29750564e-09 1.36017837e-09 -1.27472854e-09] [-1.36017837e-09 3.29750564e-09 -1.27472854e-09] [ 1.36017837e-09 -3.29750564e-09 -1.27472854e-09] [-3.29750564e-09 1.36017837e-09 -1.27472854e-09] [ 3.29750564e-09 -1.36017837e-09 -1.27472854e-09] [-1.36017837e-09 -3.29750564e-09 -1.27472854e-09] [ 1.36017837e-09 3.29750564e-09 -1.27472854e-09] [ 3.29750564e-09 1.36017837e-09 1.27472854e-09] [-3.29750564e-09 -1.36017837e-09 1.27472854e-09] [ 1.36017837e-09 -3.29750564e-09 1.27472854e-09] [-1.36017837e-09 3.29750564e-09 1.27472854e-09] [ 2.91799621e-09 -1.37655786e-10 -4.32301836e-09] [-2.91799621e-09 1.37655786e-10 -4.32301836e-09] [ 1.37655786e-10 2.91799621e-09 -4.32301836e-09] [-1.37655786e-10 -2.91799621e-09 -4.32301836e-09] [-2.91799621e-09 -1.37655786e-10 4.32301836e-09] [ 2.91799621e-09 1.37655786e-10 4.32301836e-09] [-1.37655786e-10 2.91799621e-09 4.32301836e-09] [ 1.37655786e-10 -2.91799621e-09 4.32301836e-09] [-2.91799621e-09 1.37655786e-10 4.32301836e-09] [ 2.91799621e-09 -1.37655786e-10 4.32301836e-09] [-1.37655786e-10 -2.91799621e-09 4.32301836e-09] [ 1.37655786e-10 2.91799621e-09 4.32301836e-09] [ 2.91799621e-09 1.37655786e-10 -4.32301836e-09] [-2.91799621e-09 -1.37655786e-10 -4.32301836e-09] [ 1.37655786e-10 -2.91799621e-09 -4.32301836e-09] [-1.37655786e-10 2.91799621e-09 -4.32301836e-09]] stress = [-3.04788912e-10 -3.04788912e-10 -2.13878699e-10 -5.46181910e-26 -2.56146589e-32 -4.05535737e-48] energy per atom = -6.540728067450123 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0