element(s): ['H', 'N'] AFLOW prototype label: AB3_mC64_9_4a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7716', '0.99937986', '0.89548575', '142.4862', '0.89296395', '0.087111673', '0.50023045', '0.71201452', '0.55232441', '0.51085748', '0.072683928', '0.77190497', '0.012427989', '0.52860237', '0.58398772', '0.99848301', '0.78958055', '0.96613395', '0.5063647', '0.44527547', '0.16501809', '0.003787997', '0.82155745', '0.67341191', '0.51311551', '0.7083356', '0.92362538', '0.51517762', '0.64925885', '0.69357317', '0.99984197', '0.61815471', '0.5940562', '0.00069038498', '0.88122304', '0.99909497', '0.49602817', '0.72029309', '0.64045146', '0.51004211', '0.98671627', '0.76401028', '0.015240055', '0.69014696', '0.78180933', '0.99900015', '0.39550327', '0.077677499', '0.99400669', '0.9110048', '0.71641731', '0.51576918'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.1072665 0.33711167 0.71430255] [0.79884296 0.30232441 0.08682844] [0.93974406 0.52190497 0.86706013] [0.96988064 0.83398772 0.94127827] [0.21678415 0.21613395 0.9272036 ] [0.05851253 0.41501809 0.11323706] [0.69155806 0.42341191 0.87000061] [0.30684202 0.17362538 0.09850642] [0.85058312 0.94357317 0.70132427] [0.38253567 0.3440562 0.76438096] [0.11480513 0.24909497 0.73358209] [0.78974902 0.39045146 0.06945593] [0.02852378 0.51401028 0.04180752] [0.80885319 0.03180933 0.61870623] [0.09850342 0.3276775 0.20300015] [0.10476438 0.96641731 0.69375958]] spacegroup = 9 cell = [[13.76, 0, 0], [0, 11.7643, 0], [-4.7621327807513, 0, 5.491588551457]] ========================================= Step Time Energy fmax BFGS: 0 16:14:44 -174.368359 20.745223 BFGS: 1 16:14:44 -202.073859 19.189059 BFGS: 2 16:14:45 -209.005934 57.331065 BFGS: 3 16:14:45 -214.092250 36.569171 BFGS: 4 16:14:46 -217.358523 30.660435 BFGS: 5 16:14:46 -203.318244 51.476355 BFGS: 6 16:14:47 -212.639249 37.438193 BFGS: 7 16:14:47 -219.705240 29.534105 BFGS: 8 16:14:47 -228.099734 31.588874 BFGS: 9 16:14:48 -218.811688 42.040081 BFGS: 10 16:14:48 -229.864739 19.127019 BFGS: 11 16:14:49 -214.362360 46.137009 BFGS: 12 16:14:49 -228.954157 27.417930 BFGS: 13 16:14:49 -228.351893 36.696676 BFGS: 14 16:14:50 -231.216326 21.031419 BFGS: 15 16:14:50 -231.770525 8.791434 BFGS: 16 16:14:50 -231.738446 13.754162 BFGS: 17 16:14:51 -231.982533 2.843234 BFGS: 18 16:14:51 -232.009302 5.014298 BFGS: 19 16:14:51 -232.030386 4.069373 BFGS: 20 16:14:52 -232.052693 3.018655 BFGS: 21 16:14:52 -232.072822 0.592162 BFGS: 22 16:14:52 -232.078539 0.626991 BFGS: 23 16:14:53 -232.086248 0.971027 BFGS: 24 16:14:53 -232.097459 0.926619 BFGS: 25 16:14:53 -232.110020 0.527882 BFGS: 26 16:14:54 -232.112223 1.056602 BFGS: 27 16:14:54 -232.113181 0.718725 BFGS: 28 16:14:54 -232.123984 0.520904 BFGS: 29 16:14:55 -232.130683 0.723741 BFGS: 30 16:14:55 -232.132380 0.907512 BFGS: 31 16:14:55 -232.140139 0.872512 BFGS: 32 16:14:56 -232.153475 1.609777 BFGS: 33 16:14:56 -232.162004 0.540537 BFGS: 34 16:14:56 -232.168426 0.420406 BFGS: 35 16:14:57 -232.172823 0.264590 BFGS: 36 16:14:57 -232.176184 0.160479 BFGS: 37 16:14:57 -232.183042 0.471289 BFGS: 38 16:14:58 -232.189344 1.238424 BFGS: 39 16:14:58 -232.199532 1.453650 BFGS: 40 16:14:58 -232.217446 0.937857 BFGS: 41 16:14:59 -232.246636 0.800472 BFGS: 42 16:14:59 -232.275436 1.128547 BFGS: 43 16:14:59 -232.297440 1.526666 BFGS: 44 16:15:00 -232.302698 2.387416 BFGS: 45 16:15:00 -232.293547 0.429070 BFGS: 46 16:15:00 -232.313546 0.457800 BFGS: 47 16:15:01 -232.317450 0.586587 BFGS: 48 16:15:01 -232.315091 1.572527 BFGS: 49 16:15:01 -232.326476 0.568904 BFGS: 50 16:15:02 -232.315578 0.896646 BFGS: 51 16:15:02 -232.329467 1.023878 BFGS: 52 16:15:02 -232.340121 0.383300 BFGS: 53 16:15:03 -232.344218 0.298256 BFGS: 54 16:15:03 -232.322644 0.400000 BFGS: 55 16:15:03 -232.326624 0.235078 BFGS: 56 16:15:04 -232.336606 0.232737 BFGS: 57 16:15:04 -232.339234 0.202708 BFGS: 58 16:15:04 -232.340134 0.479349 BFGS: 59 16:15:05 -232.352677 0.696092 BFGS: 60 16:15:05 -232.356268 0.503829 BFGS: 61 16:15:05 -232.360745 0.463422 BFGS: 62 16:15:06 -232.365963 0.506007 BFGS: 63 16:15:06 -232.377678 0.738867 BFGS: 64 16:15:06 -232.387842 0.602416 BFGS: 65 16:15:07 -232.390201 0.759406 BFGS: 66 16:15:07 -232.384572 0.530300 BFGS: 67 16:15:07 -232.390109 1.399439 BFGS: 68 16:15:08 -232.404392 0.788313 BFGS: 69 16:15:08 -232.409159 0.693783 BFGS: 70 16:15:08 -232.414019 0.289686 BFGS: 71 16:15:09 -232.422813 0.334510 BFGS: 72 16:15:09 -232.426498 0.365539 BFGS: 73 16:15:09 -232.421673 0.435122 BFGS: 74 16:15:10 -232.424728 0.406890 BFGS: 75 16:15:10 -232.435424 0.396748 BFGS: 76 16:15:10 -232.437711 0.499237 BFGS: 77 16:15:11 -232.440412 0.380986 BFGS: 78 16:15:11 -232.443775 0.492684 BFGS: 79 16:15:11 -232.448616 0.456885 BFGS: 80 16:15:12 -232.445096 0.712005 BFGS: 81 16:15:12 -232.451205 1.093841 BFGS: 82 16:15:13 -232.458594 1.101244 BFGS: 83 16:15:13 -232.465090 0.905924 BFGS: 84 16:15:13 -232.469756 0.683089 BFGS: 85 16:15:14 -232.473891 0.561251 BFGS: 86 16:15:14 -232.478424 0.458253 BFGS: 87 16:15:15 -232.481455 0.597267 BFGS: 88 16:15:15 -232.484867 0.501883 BFGS: 89 16:15:15 -232.487458 0.628276 BFGS: 90 16:15:16 -232.490254 0.567638 BFGS: 91 16:15:16 -232.493885 0.610641 BFGS: 92 16:15:16 -232.496616 0.349014 BFGS: 93 16:15:17 -232.499082 0.460232 BFGS: 94 16:15:17 -232.503439 0.182249 BFGS: 95 16:15:18 -232.513634 0.209865 BFGS: 96 16:15:18 -232.520737 0.383449 BFGS: 97 16:15:18 -232.524863 1.613058 BFGS: 98 16:15:19 -232.534477 0.723212 BFGS: 99 16:15:19 -232.547234 0.362395 BFGS: 100 16:15:20 -232.552950 0.352639 BFGS: 101 16:15:20 -232.549275 0.528494 BFGS: 102 16:15:21 -232.554431 0.666913 BFGS: 103 16:15:21 -232.559196 0.676679 BFGS: 104 16:15:22 -232.568166 0.683844 BFGS: 105 16:15:22 -232.568645 0.588222 BFGS: 106 16:15:22 -232.566281 0.694574 BFGS: 107 16:15:23 -232.570635 0.629871 BFGS: 108 16:15:23 -232.574848 0.550531 BFGS: 109 16:15:24 -232.578751 0.557435 BFGS: 110 16:15:24 -232.589364 0.548707 BFGS: 111 16:15:24 -232.589026 0.510046 BFGS: 112 16:15:25 -232.597212 0.528989 BFGS: 113 16:15:25 -232.586619 0.953323 BFGS: 114 16:15:26 -232.595883 0.816062 BFGS: 115 16:15:26 -232.620464 0.839049 BFGS: 116 16:15:27 -232.625136 1.035223 BFGS: 117 16:15:27 -232.633330 1.101000 BFGS: 118 16:15:27 -232.642803 0.838573 BFGS: 119 16:15:28 -232.649223 0.720954 BFGS: 120 16:15:28 -232.647723 0.809154 BFGS: 121 16:15:29 -232.654058 0.678189 BFGS: 122 16:15:29 -232.653281 0.381868 BFGS: 123 16:15:30 -232.667044 0.462664 BFGS: 124 16:15:30 -232.670420 0.435790 BFGS: 125 16:15:30 -232.674611 0.387527 BFGS: 126 16:15:31 -232.677684 0.369509 BFGS: 127 16:15:31 -232.676273 0.398001 BFGS: 128 16:15:31 -232.682698 0.423142 BFGS: 129 16:15:32 -232.699957 0.481727 BFGS: 130 16:15:32 -232.695332 0.178430 BFGS: 131 16:15:33 -232.698101 0.594968 BFGS: 132 16:15:33 -232.697433 0.408150 BFGS: 133 16:15:33 -232.700094 0.520212 BFGS: 134 16:15:34 -232.708274 0.601331 BFGS: 135 16:15:34 -232.713023 0.594027 BFGS: 136 16:15:34 -232.727093 0.733180 BFGS: 137 16:15:35 -232.731517 0.679644 BFGS: 138 16:15:35 -232.721907 0.780503 BFGS: 139 16:15:35 -232.726845 0.705791 BFGS: 140 16:15:36 -232.728829 0.809545 BFGS: 141 16:15:36 -232.729724 0.378037 BFGS: 142 16:15:36 -232.723839 0.344136 BFGS: 143 16:15:37 -232.731797 0.132897 BFGS: 144 16:15:37 -232.726072 0.304270 BFGS: 145 16:15:38 -232.735810 0.301204 BFGS: 146 16:15:38 -232.733102 0.216972 BFGS: 147 16:15:38 -232.727643 0.252606 BFGS: 148 16:15:39 -232.732478 0.106790 BFGS: 149 16:15:39 -232.721482 0.464038 BFGS: 150 16:15:39 -232.731209 0.382366 BFGS: 151 16:15:40 -232.733101 0.242338 BFGS: 152 16:15:40 -232.740979 0.256905 BFGS: 153 16:15:40 -232.751585 0.332933 BFGS: 154 16:15:41 -232.747501 0.654684 BFGS: 155 16:15:41 -232.750780 0.804515 BFGS: 156 16:15:41 -232.761339 0.900157 BFGS: 157 16:15:42 -232.762142 0.804712 BFGS: 158 16:15:42 -232.758222 0.428563 BFGS: 159 16:15:43 -232.760626 0.253189 BFGS: 160 16:15:43 -232.770113 0.458327 BFGS: 161 16:15:43 -232.772406 0.565048 BFGS: 162 16:15:44 -232.774962 0.582098 BFGS: 163 16:15:44 -232.777416 0.496410 BFGS: 164 16:15:44 -232.779458 0.375011 BFGS: 165 16:15:45 -232.788192 0.544180 BFGS: 166 16:15:45 -232.782476 0.177320 BFGS: 167 16:15:45 -232.790770 0.182152 BFGS: 168 16:15:46 -232.785343 0.473583 BFGS: 169 16:15:46 -232.792514 0.653395 BFGS: 170 16:15:46 -232.787194 0.786239 BFGS: 171 16:15:47 -232.796250 0.839486 BFGS: 172 16:15:47 -232.798813 0.777903 BFGS: 173 16:15:47 -232.801721 0.687308 BFGS: 174 16:15:48 -232.798095 0.590755 BFGS: 175 16:15:48 -232.807382 0.536485 BFGS: 176 16:15:49 -232.802119 0.419540 BFGS: 177 16:15:49 -232.811367 0.343626 BFGS: 178 16:15:49 -232.799975 0.324814 BFGS: 179 16:15:50 -232.810443 0.309660 BFGS: 180 16:15:50 -232.812858 0.308737 BFGS: 181 16:15:50 -232.818353 0.264664 BFGS: 182 16:15:51 -232.816783 0.330295 BFGS: 183 16:15:51 -232.820113 0.399489 BFGS: 184 16:15:51 -232.815270 0.500370 BFGS: 185 16:15:52 -232.813911 0.461851 BFGS: 186 16:15:52 -232.824096 0.400153 BFGS: 187 16:15:53 -232.825832 0.515266 BFGS: 188 16:15:53 -232.827720 0.531312 BFGS: 189 16:15:54 -232.829755 0.517431 BFGS: 190 16:15:54 -232.827591 0.410597 BFGS: 191 16:15:54 -232.834099 0.464114 BFGS: 192 16:15:55 -232.843617 0.496957 BFGS: 193 16:15:55 -232.846742 0.432565 BFGS: 194 16:15:56 -232.847745 0.402248 BFGS: 195 16:15:56 -232.843934 0.306603 BFGS: 196 16:15:57 -232.846911 0.241506 BFGS: 197 16:15:57 -232.848915 0.228055 BFGS: 198 16:15:58 -232.850277 0.227024 BFGS: 199 16:15:58 -232.852664 0.210268 BFGS: 200 16:15:58 -232.853925 0.208591 BFGS: 201 16:15:59 -232.856280 0.203212 BFGS: 202 16:15:59 -232.858088 0.198629 BFGS: 203 16:16:00 -232.859914 0.192924 BFGS: 204 16:16:00 -232.861167 0.186363 BFGS: 205 16:16:00 -232.863003 0.179962 BFGS: 206 16:16:01 -232.865412 0.205539 BFGS: 207 16:16:01 -232.866682 0.203357 BFGS: 208 16:16:02 -232.868562 0.211755 BFGS: 209 16:16:02 -232.870432 0.224248 BFGS: 210 16:16:02 -232.872339 0.231179 BFGS: 211 16:16:03 -232.874229 0.243384 BFGS: 212 16:16:03 -232.876174 0.246848 BFGS: 213 16:16:04 -232.878071 0.260791 BFGS: 214 16:16:04 -232.879086 0.259159 BFGS: 215 16:16:04 -232.881047 0.267311 BFGS: 216 16:16:05 -232.883109 0.258754 BFGS: 217 16:16:05 -232.885062 0.272249 BFGS: 218 16:16:05 -232.887095 0.271350 BFGS: 219 16:16:06 -232.889072 0.280372 BFGS: 220 16:16:06 -232.891112 0.276744 BFGS: 221 16:16:07 -232.885926 0.268413 BFGS: 222 16:16:07 -232.887934 0.267958 BFGS: 223 16:16:07 -232.889932 0.269772 BFGS: 224 16:16:08 -232.891995 0.253148 BFGS: 225 16:16:08 -232.893973 0.265472 BFGS: 226 16:16:08 -232.895997 0.258729 BFGS: 227 16:16:09 -232.897967 0.267414 BFGS: 228 16:16:09 -232.899974 0.261170 BFGS: 229 16:16:10 -232.901928 0.274511 BFGS: 230 16:16:10 -232.900691 0.266605 BFGS: 231 16:16:10 -232.902462 0.266123 BFGS: 232 16:16:11 -232.904205 0.272798 BFGS: 233 16:16:11 -232.906005 0.266621 BFGS: 234 16:16:12 -232.907729 0.277081 BFGS: 235 16:16:12 -232.915624 0.259764 BFGS: 236 16:16:13 -232.917157 0.251781 BFGS: 237 16:16:13 -232.918699 0.229922 BFGS: 238 16:16:13 -232.920183 0.232326 BFGS: 239 16:16:14 -232.921682 0.210426 BFGS: 240 16:16:14 -232.923110 0.211101 BFGS: 241 16:16:15 -232.924558 0.192998 BFGS: 242 16:16:15 -232.925947 0.192008 BFGS: 243 16:16:16 -232.927357 0.177904 BFGS: 244 16:16:16 -232.928717 0.175345 BFGS: 245 16:16:16 -232.930102 0.160031 BFGS: 246 16:16:17 -232.931447 0.160224 BFGS: 247 16:16:17 -232.932817 0.164277 BFGS: 248 16:16:18 -232.934164 0.171519 BFGS: 249 16:16:18 -232.935549 0.175667 BFGS: 250 16:16:19 -232.936905 0.178903 BFGS: 251 16:16:19 -232.938327 0.184311 BFGS: 252 16:16:20 -232.939717 0.188829 BFGS: 253 16:16:20 -232.941211 0.195136 BFGS: 254 16:16:20 -232.943177 0.198325 BFGS: 255 16:16:21 -232.944634 0.175763 BFGS: 256 16:16:21 -232.945553 0.183071 BFGS: 257 16:16:22 -232.947192 0.184587 BFGS: 258 16:16:22 -232.941508 0.184644 BFGS: 259 16:16:23 -232.943932 0.179147 BFGS: 260 16:16:23 -232.946644 0.161155 BFGS: 261 16:16:24 -232.949996 0.163296 BFGS: 262 16:16:24 -232.961197 0.168517 BFGS: 263 16:16:24 -232.965802 0.264722 BFGS: 264 16:16:25 -232.972340 0.486694 BFGS: 265 16:16:25 -232.982037 0.939430 BFGS: 266 16:16:26 -232.986751 0.354738 BFGS: 267 16:16:26 -232.989365 0.318573 BFGS: 268 16:16:27 -232.992928 0.277863 BFGS: 269 16:16:27 -232.995995 0.302301 BFGS: 270 16:16:27 -232.999304 0.276809 BFGS: 271 16:16:28 -233.001956 0.237075 BFGS: 272 16:16:28 -233.005711 0.253166 BFGS: 273 16:16:29 -233.015157 0.242086 BFGS: 274 16:16:29 -233.010110 0.251536 BFGS: 275 16:16:30 -233.013361 0.340400 BFGS: 276 16:16:30 -233.015193 0.335093 BFGS: 277 16:16:31 -233.017864 0.375302 BFGS: 278 16:16:31 -233.019594 0.336549 BFGS: 279 16:16:32 -233.015176 0.324535 BFGS: 280 16:16:32 -233.016934 0.280549 BFGS: 281 16:16:33 -233.018656 0.159218 BFGS: 282 16:16:33 -233.020589 0.092487 BFGS: 283 16:16:34 -233.021737 0.128257 BFGS: 284 16:16:34 -233.022830 0.199415 BFGS: 285 16:16:35 -233.024048 0.247989 BFGS: 286 16:16:35 -233.024939 0.266029 BFGS: 287 16:16:35 -233.025795 0.268978 BFGS: 288 16:16:36 -233.026559 0.249517 BFGS: 289 16:16:36 -233.027356 0.211578 BFGS: 290 16:16:37 -233.028213 0.177188 BFGS: 291 16:16:37 -233.022485 0.172941 BFGS: 292 16:16:38 -233.028029 0.499387 BFGS: 293 16:16:38 -233.022832 0.253315 BFGS: 294 16:16:38 -233.030403 0.256713 BFGS: 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0.147834 BFGS: 9877 17:22:33 -233.322927 0.105288 BFGS: 9878 17:22:34 -233.313122 0.040128 BFGS: 9879 17:22:34 -233.314569 0.032584 BFGS: 9880 17:22:34 -233.328826 0.141654 BFGS: 9881 17:22:35 -233.314656 0.032092 BFGS: 9882 17:22:35 -233.313150 0.071665 BFGS: 9883 17:22:35 -233.314681 0.032122 BFGS: 9884 17:22:36 -233.314694 0.032186 BFGS: 9885 17:22:36 -233.328491 0.147852 BFGS: 9886 17:22:36 -233.322927 0.105485 BFGS: 9887 17:22:37 -233.314447 0.034915 BFGS: 9888 17:22:37 -233.314569 0.032581 BFGS: 9889 17:22:37 -233.328827 0.141607 BFGS: 9890 17:22:38 -233.314655 0.032129 BFGS: 9891 17:22:38 -233.313150 0.071532 BFGS: 9892 17:22:38 -233.314681 0.032148 BFGS: 9893 17:22:39 -233.314694 0.032209 BFGS: 9894 17:22:39 -233.328491 0.147849 BFGS: 9895 17:22:40 -233.322928 0.105308 BFGS: 9896 17:22:40 -233.313121 0.040195 BFGS: 9897 17:22:40 -233.314569 0.032581 BFGS: 9898 17:22:41 -233.328826 0.141689 BFGS: 9899 17:22:41 -233.314655 0.032160 BFGS: 9900 17:22:41 -233.318836 0.044362 BFGS: 9901 17:22:42 -233.314682 0.032225 BFGS: 9902 17:22:42 -233.314695 0.032337 BFGS: 9903 17:22:42 -233.328489 0.148273 BFGS: 9904 17:22:43 -233.329095 0.116513 BFGS: 9905 17:22:43 -233.314449 0.034838 BFGS: 9906 17:22:43 -233.314560 0.032703 BFGS: 9907 17:22:44 -233.328851 0.141125 BFGS: 9908 17:22:44 -233.314648 0.032431 BFGS: 9909 17:22:44 -233.314704 0.032822 BFGS: 9910 17:22:45 -233.328465 0.149280 BFGS: 9911 17:22:45 -233.329077 0.124915 BFGS: 9912 17:22:45 -233.314458 0.034546 BFGS: 9913 17:22:46 -233.314566 0.032530 BFGS: 9914 17:22:46 -233.328837 0.141778 BFGS: 9915 17:22:46 -233.314653 0.032381 BFGS: 9916 17:22:47 -233.318839 0.041353 BFGS: 9917 17:22:47 -233.314681 0.032248 BFGS: 9918 17:22:48 -233.314694 0.032250 BFGS: 9919 17:22:48 -233.328498 0.148472 BFGS: 9920 17:22:49 -233.322929 0.103327 BFGS: 9921 17:22:49 -233.313123 0.041386 BFGS: 9922 17:22:49 -233.314570 0.032501 BFGS: 9923 17:22:50 -233.328829 0.141951 BFGS: 9924 17:22:50 -233.314656 0.032069 BFGS: 9925 17:22:50 -233.318836 0.044568 BFGS: 9926 17:22:51 -233.314682 0.032051 BFGS: 9927 17:22:51 -233.314696 0.032141 BFGS: 9928 17:22:51 -233.328495 0.148459 BFGS: 9929 17:22:52 -233.329096 0.113625 BFGS: 9930 17:22:52 -233.313127 0.041403 BFGS: 9931 17:22:52 -233.314563 0.032629 BFGS: 9932 17:22:53 -233.328852 0.141283 BFGS: 9933 17:22:53 -233.314649 0.032232 BFGS: 9934 17:22:53 -233.314704 0.032522 BFGS: 9935 17:22:54 -233.328469 0.149453 BFGS: 9936 17:22:54 -233.329077 0.124806 BFGS: 9937 17:22:55 -233.314461 0.034419 BFGS: 9938 17:22:55 -233.314568 0.032474 BFGS: 9939 17:22:55 -233.328839 0.141825 BFGS: 9940 17:22:56 -233.314654 0.032169 BFGS: 9941 17:22:56 -233.318839 0.041776 BFGS: 9942 17:22:57 -233.314681 0.032052 BFGS: 9943 17:22:57 -233.314694 0.032056 BFGS: 9944 17:22:58 -233.328504 0.148479 BFGS: 9945 17:22:58 -233.322929 0.100667 BFGS: 9946 17:22:58 -233.313126 0.041403 BFGS: 9947 17:22:59 -233.314572 0.032459 BFGS: 9948 17:22:59 -233.328832 0.141920 BFGS: 9949 17:22:59 -233.314657 0.031894 BFGS: 9950 17:23:00 -233.313150 0.071727 BFGS: 9951 17:23:00 -233.314682 0.031861 BFGS: 9952 17:23:00 -233.314695 0.031900 BFGS: 9953 17:23:01 -233.328502 0.148076 BFGS: 9954 17:23:01 -233.322929 0.102647 BFGS: 9955 17:23:01 -233.313126 0.040744 BFGS: 9956 17:23:02 -233.314572 0.032471 BFGS: 9957 17:23:02 -233.328831 0.141729 BFGS: 9958 17:23:02 -233.314657 0.031858 BFGS: 9959 17:23:03 -233.313150 0.071671 BFGS: 9960 17:23:03 -233.314681 0.031889 BFGS: 9961 17:23:03 -233.314695 0.031948 BFGS: 9962 17:23:04 -233.328501 0.147970 BFGS: 9963 17:23:04 -233.322928 0.102992 BFGS: 9964 17:23:04 -233.313126 0.040322 BFGS: 9965 17:23:05 -233.314572 0.032490 BFGS: 9966 17:23:05 -233.328831 0.141680 BFGS: 9967 17:23:05 -233.314656 0.031902 BFGS: 9968 17:23:06 -233.316580 0.071630 BFGS: 9969 17:23:06 -233.314679 0.031994 BFGS: 9970 17:23:06 -233.314692 0.032057 BFGS: 9971 17:23:07 -233.328504 0.147543 BFGS: 9972 17:23:07 -233.316499 0.077387 BFGS: 9973 17:23:07 -233.313124 0.040008 BFGS: 9974 17:23:08 -233.314581 0.032305 BFGS: 9975 17:23:08 -233.328809 0.142083 BFGS: 9976 17:23:08 -233.314664 0.031908 BFGS: 9977 17:23:09 -233.316570 0.073496 BFGS: 9978 17:23:09 -233.314684 0.031992 BFGS: 9979 17:23:09 -233.314697 0.032099 BFGS: 9980 17:23:10 -233.328499 0.147717 BFGS: 9981 17:23:10 -233.329094 0.115721 BFGS: 9982 17:23:10 -233.314457 0.034576 BFGS: 9983 17:23:11 -233.314565 0.032577 BFGS: 9984 17:23:11 -233.328855 0.140707 BFGS: 9985 17:23:11 -233.314650 0.032184 BFGS: 9986 17:23:12 -233.314704 0.032451 BFGS: 9987 17:23:12 -233.328476 0.148800 BFGS: 9988 17:23:13 -233.329078 0.124342 BFGS: 9989 17:23:13 -233.314464 0.034352 BFGS: 9990 17:23:13 -233.314570 0.032432 BFGS: 9991 17:23:14 -233.328842 0.141407 BFGS: 9992 17:23:14 -233.314654 0.032193 BFGS: 9993 17:23:14 -233.318839 0.041819 BFGS: 9994 17:23:15 -233.314681 0.032131 BFGS: 9995 17:23:15 -233.314694 0.032151 BFGS: 9996 17:23:15 -233.328509 0.148176 BFGS: 9997 17:23:16 -233.322930 0.097767 BFGS: 9998 17:23:16 -233.313128 0.041102 BFGS: 9999 17:23:16 -233.314574 0.032415 BFGS: 10000 17:23:17 -233.328834 0.141738 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.14636138495549378 eV/Angstrom Maximum stress component: 0.0014498339408721885 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.07964082 0.30789276 0.79874851] [0.07964082 0.69210724 0.29874851] [0.57964082 0.80789276 0.79874851] [0.57964082 0.19210724 0.29874851] [0.77022616 0.28305523 0.14178069] [0.77022616 0.71694477 0.64178069] [0.27022616 0.78305523 0.14178069] [0.27022616 0.21694477 0.64178069] [0.96239211 0.54854753 0.82810103] [0.96239211 0.45145247 0.32810103] [0.46239211 0.04854753 0.82810103] [0.46239211 0.95145247 0.32810103] [0.01668398 0.89665438 0.87508508] [0.01668398 0.10334562 0.37508508] [0.51668398 0.39665438 0.87508508] [0.51668398 0.60334562 0.37508508] [0.24185245 0.25032713 0.96237112] [0.24185245 0.74967287 0.46237112] [0.74185245 0.75032713 0.96237112] [0.74185245 0.24967287 0.46237112] [0.01668338 0.41280638 0.04472195] [0.01668338 0.58719362 0.54472195] [0.51668338 0.91280638 0.04472195] [0.51668338 0.08719362 0.54472195] [0.70341375 0.40673855 0.89694639] [0.70341375 0.59326145 0.39694639] [0.20341375 0.90673855 0.89694639] [0.20341375 0.09326145 0.39694639] [0.34406541 0.2223234 0.1133133 ] [0.34406541 0.7776766 0.6133133 ] [0.84406541 0.7223234 0.1133133 ] [0.84406541 0.2776766 0.6133133 ] [0.84790952 0.92992726 0.69216022] [0.84790952 0.07007274 0.19216022] [0.34790952 0.42992726 0.69216022] [0.34790952 0.57007274 0.19216022] [0.4461685 0.36772927 0.85666769] [0.4461685 0.63227073 0.35666769] [0.9461685 0.86772927 0.85666769] [0.9461685 0.13227073 0.35666769] [0.13399734 0.27377027 0.76237978] [0.13399734 0.72622973 0.26237978] [0.63399734 0.77377027 0.76237978] [0.63399734 0.22622973 0.26237978] [0.7923127 0.33305861 0.05559469] [0.7923127 0.66694139 0.55559469] [0.2923127 0.83305861 0.05559469] [0.2923127 0.16694139 0.55559469] [0.9721008 0.52682964 0.97606194] [0.9721008 0.47317036 0.47606194] [0.4721008 0.02682964 0.97606194] [0.4721008 0.97317036 0.47606194] [0.74916943 0.97229863 0.55387901] [0.74916943 0.02770137 0.05387901] [0.24916943 0.47229863 0.55387901] [0.24916943 0.52770137 0.05387901] [0.05462329 0.31468135 0.14184462] [0.05462329 0.68531865 0.64184462] [0.55462329 0.81468135 0.14184462] [0.55462329 0.18531865 0.64184462] [0.13650899 0.97971998 0.74477779] [0.13650899 0.02028002 0.24477779] [0.63650899 0.47971998 0.74477779] [0.63650899 0.52028002 0.24477779]] cellpar = Cell([[12.31167239675415, -1.2796024240163535e-16, 1.7222187779947353], [9.755564998554352e-16, 10.843146913488805, 2.1254952386349862e-15], [-3.6423194456773667, 2.6877570511550704e-17, 4.918892674115087]]) forces = [[ 1.48701919e-04 3.21461169e-05 -7.63111857e-04] [ 1.48701919e-04 -3.21461169e-05 -7.63111857e-04] [ 1.48701919e-04 3.21461169e-05 -7.63111857e-04] [ 1.48701919e-04 -3.21461169e-05 -7.63111857e-04] [-2.21831632e-02 -7.35156611e-03 2.37401499e-02] [-2.21831632e-02 7.35156611e-03 2.37401499e-02] [-2.21831632e-02 -7.35156611e-03 2.37401499e-02] [-2.21831632e-02 7.35156611e-03 2.37401499e-02] [ 1.39478073e-04 -3.67399447e-05 -2.49535036e-05] [ 1.39478073e-04 3.67399447e-05 -2.49535036e-05] [ 1.39478073e-04 -3.67399447e-05 -2.49535036e-05] [ 1.39478073e-04 3.67399447e-05 -2.49535036e-05] [-1.85155162e-03 -5.95812245e-04 -2.87551958e-04] [-1.85155162e-03 5.95812245e-04 -2.87551958e-04] [-1.85155162e-03 -5.95812245e-04 -2.87551958e-04] [-1.85155162e-03 5.95812245e-04 -2.87551958e-04] [ 9.73367072e-03 3.55249908e-04 -4.42291696e-02] [ 9.73367072e-03 -3.55249908e-04 -4.42291696e-02] [ 9.73367072e-03 3.55249908e-04 -4.42291696e-02] [ 9.73367072e-03 -3.55249908e-04 -4.42291696e-02] [-2.95056816e-04 -1.46739556e-04 2.47805355e-04] [-2.95056816e-04 1.46739556e-04 2.47805355e-04] [-2.95056816e-04 -1.46739556e-04 2.47805355e-04] [-2.95056816e-04 1.46739556e-04 2.47805355e-04] [ 1.93536122e-03 1.27976648e-03 -1.89733572e-04] [ 1.93536122e-03 -1.27976648e-03 -1.89733572e-04] [ 1.93536122e-03 1.27976648e-03 -1.89733572e-04] [ 1.93536122e-03 -1.27976648e-03 -1.89733572e-04] [-1.87861977e-02 -1.92224133e-02 1.74507821e-02] [-1.87861977e-02 1.92224133e-02 1.74507821e-02] [-1.87861977e-02 -1.92224133e-02 1.74507821e-02] [-1.87861977e-02 1.92224133e-02 1.74507821e-02] [ 1.81347748e-02 -1.83413080e-02 2.73481618e-02] [ 1.81347748e-02 1.83413080e-02 2.73481618e-02] [ 1.81347748e-02 -1.83413080e-02 2.73481618e-02] [ 1.81347748e-02 1.83413080e-02 2.73481618e-02] [ 1.19135805e-02 1.46361385e-01 -4.43403310e-02] [ 1.19135805e-02 -1.46361385e-01 -4.43403310e-02] [ 1.19135805e-02 1.46361385e-01 -4.43403310e-02] [ 1.19135805e-02 -1.46361385e-01 -4.43403310e-02] [ 4.81530682e-02 -1.13720707e-03 1.11901063e-01] [ 4.81530682e-02 1.13720707e-03 1.11901063e-01] [ 4.81530682e-02 -1.13720707e-03 1.11901063e-01] [ 4.81530682e-02 1.13720707e-03 1.11901063e-01] [-2.01626659e-02 1.04386826e-01 -3.12916334e-02] [-2.01626659e-02 -1.04386826e-01 -3.12916334e-02] [-2.01626659e-02 1.04386826e-01 -3.12916334e-02] [-2.01626659e-02 -1.04386826e-01 -3.12916334e-02] [-2.81564344e-02 -1.65973858e-02 -6.84263593e-02] [-2.81564344e-02 1.65973858e-02 -6.84263593e-02] [-2.81564344e-02 -1.65973858e-02 -6.84263593e-02] [-2.81564344e-02 1.65973858e-02 -6.84263593e-02] [-2.23082123e-03 6.44676810e-04 -2.57679295e-03] [-2.23082123e-03 -6.44676810e-04 -2.57679295e-03] [-2.23082123e-03 6.44676810e-04 -2.57679295e-03] [-2.23082123e-03 -6.44676810e-04 -2.57679295e-03] [-6.38726998e-04 6.69151493e-04 -3.03520675e-04] [-6.38726998e-04 -6.69151493e-04 -3.03520675e-04] [-6.38726998e-04 6.69151493e-04 -3.03520675e-04] [-6.38726998e-04 -6.69151493e-04 -3.03520675e-04] [ 4.14598246e-03 -1.08449248e-02 1.17451954e-02] [ 4.14598246e-03 1.08449248e-02 1.17451954e-02] [ 4.14598246e-03 -1.08449248e-02 1.17451954e-02] [ 4.14598246e-03 1.08449248e-02 1.17451954e-02]] stress = [-2.94385708e-04 -1.44983394e-03 -7.07984018e-04 -1.34859632e-17 -4.41808779e-04 3.32582724e-19] energy per atom = -3.5796893092893978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0