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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 09:29:59 880.542157 963.7974 BFGS: 1 09:29:59 209.498876 394.9250 BFGS: 2 09:29:59 -110.743194 270.3942 BFGS: 3 09:29:59 -172.346235 315.6510 BFGS: 4 09:29:59 -252.304928 180.1557 BFGS: 5 09:29:59 -306.850691 170.9498 BFGS: 6 09:29:59 -352.398649 119.6236 BFGS: 7 09:29:59 -388.642373 80.2267 BFGS: 8 09:30:00 -398.385940 78.9435 BFGS: 9 09:30:00 -419.742998 59.2059 BFGS: 10 09:30:01 -441.109135 39.9466 BFGS: 11 09:30:01 -457.089877 35.9004 BFGS: 12 09:30:01 -460.055154 40.8509 BFGS: 13 09:30:01 -454.945751 108.1630 BFGS: 14 09:30:02 -468.776399 31.7213 BFGS: 15 09:30:02 -471.576996 26.0991 BFGS: 16 09:30:02 -476.350030 14.8517 BFGS: 17 09:30:03 -477.441325 17.6621 BFGS: 18 09:30:03 -480.754767 15.9752 BFGS: 19 09:30:03 -483.075377 18.0881 BFGS: 20 09:30:04 -485.496153 19.9899 BFGS: 21 09:30:04 -489.071893 22.5343 BFGS: 22 09:30:04 -494.223300 25.5618 BFGS: 23 09:30:04 -500.977161 27.2117 BFGS: 24 09:30:04 -509.005441 26.0372 BFGS: 25 09:30:05 -516.791441 21.5105 BFGS: 26 09:30:05 -523.095579 17.0336 BFGS: 27 09:30:05 -527.532416 21.2693 BFGS: 28 09:30:06 -531.853207 21.5899 BFGS: 29 09:30:06 -535.888205 21.3788 BFGS: 30 09:30:06 -542.428239 17.0060 BFGS: 31 09:30:07 -548.296838 16.9664 BFGS: 32 09:30:07 -553.978781 17.0836 BFGS: 33 09:30:07 -558.903796 17.3364 BFGS: 34 09:30:07 -562.551127 18.8702 BFGS: 35 09:30:07 -565.350334 20.1587 BFGS: 36 09:30:08 -567.935069 20.8909 BFGS: 37 09:30:08 -570.537929 21.4002 BFGS: 38 09:30:08 -573.093595 22.0726 BFGS: 39 09:30:08 -576.121112 22.5828 BFGS: 40 09:30:08 -580.728273 21.9063 BFGS: 41 09:30:08 -586.950656 21.8790 BFGS: 42 09:30:09 -595.915597 22.1866 BFGS: 43 09:30:09 -608.800296 22.2234 BFGS: 44 09:30:09 -625.477799 22.3303 BFGS: 45 09:30:09 -642.551653 22.6563 BFGS: 46 09:30:09 -654.703797 22.4041 BFGS: 47 09:30:09 -663.853647 28.5044 BFGS: 48 09:30:09 -671.671992 26.7390 BFGS: 49 09:30:09 -678.856792 27.5067 BFGS: 50 09:30:09 -684.731927 26.2928 BFGS: 51 09:30:09 -691.114113 27.9267 BFGS: 52 09:30:10 -698.131923 32.4903 BFGS: 53 09:30:10 -704.918626 39.1682 BFGS: 54 09:30:10 -715.998235 38.1778 BFGS: 55 09:30:10 -725.666567 39.1195 BFGS: 56 09:30:10 -735.063764 38.7322 BFGS: 57 09:30:10 -743.193076 34.3138 BFGS: 58 09:30:10 -749.813493 29.1243 BFGS: 59 09:30:11 -756.668287 34.6091 BFGS: 60 09:30:11 -763.849717 41.7422 BFGS: 61 09:30:11 -772.556284 42.2012 BFGS: 62 09:30:11 -780.372353 42.7187 BFGS: 63 09:30:12 -788.983549 30.5782 BFGS: 64 09:30:12 -796.300183 28.4845 BFGS: 65 09:30:12 -803.009918 32.9165 BFGS: 66 09:30:12 -809.982831 37.5189 BFGS: 67 09:30:13 -817.024859 40.7293 BFGS: 68 09:30:13 -824.059374 43.1658 BFGS: 69 09:30:13 -831.185886 43.2730 BFGS: 70 09:30:13 -837.912651 39.8054 BFGS: 71 09:30:13 -844.491401 41.1989 BFGS: 72 09:30:13 -851.464083 40.0867 BFGS: 73 09:30:13 -858.883533 38.6924 BFGS: 74 09:30:13 -866.531951 35.6866 BFGS: 75 09:30:13 -873.882875 33.0090 BFGS: 76 09:30:13 -880.168739 30.7691 BFGS: 77 09:30:13 -885.673472 30.2298 BFGS: 78 09:30:14 -890.925926 29.6255 BFGS: 79 09:30:14 -896.079284 30.0114 BFGS: 80 09:30:14 -901.509528 29.3990 BFGS: 81 09:30:14 -906.841913 30.4206 BFGS: 82 09:30:14 -912.285425 30.0451 BFGS: 83 09:30:14 -917.552391 30.9379 BFGS: 84 09:30:14 -923.161175 29.5609 BFGS: 85 09:30:14 -928.870160 31.3987 BFGS: 86 09:30:14 -934.858966 32.4693 BFGS: 87 09:30:14 -941.108576 35.3656 BFGS: 88 09:30:14 -947.561044 39.0575 BFGS: 89 09:30:14 -953.578768 38.6156 BFGS: 90 09:30:15 -958.797619 43.6463 BFGS: 91 09:30:15 -963.425431 37.6503 BFGS: 92 09:30:15 -967.760697 38.1983 BFGS: 93 09:30:15 -972.202743 37.0893 BFGS: 94 09:30:15 -976.566946 37.3316 BFGS: 95 09:30:15 -981.025101 35.4440 BFGS: 96 09:30:16 -985.399288 34.9478 BFGS: 97 09:30:16 -989.847245 33.4980 BFGS: 98 09:30:16 -994.370977 31.9649 BFGS: 99 09:30:16 -998.763189 30.7567 BFGS: 100 09:30:16 -1003.164920 29.4234 BFGS: 101 09:30:17 -1007.659191 27.7618 BFGS: 102 09:30:17 -1012.274347 26.4132 BFGS: 103 09:30:17 -1017.123225 27.1757 BFGS: 104 09:30:17 -1022.180837 29.0801 BFGS: 105 09:30:17 -1027.552530 32.1545 BFGS: 106 09:30:18 -1032.811604 35.5802 BFGS: 107 09:30:18 -1037.849944 37.6883 BFGS: 108 09:30:18 -1042.362922 38.7896 BFGS: 109 09:30:18 -1046.350233 37.7081 BFGS: 110 09:30:18 -1050.360910 37.4512 BFGS: 111 09:30:18 -1053.928784 35.1255 BFGS: 112 09:30:18 -1057.394612 35.6594 BFGS: 113 09:30:18 -1060.247358 33.8899 BFGS: 114 09:30:18 -1062.860114 33.5180 BFGS: 115 09:30:18 -1065.155228 32.9858 BFGS: 116 09:30:18 -1067.258100 32.4021 BFGS: 117 09:30:19 -1069.201010 32.1482 BFGS: 118 09:30:19 -1071.038057 31.7043 BFGS: 119 09:30:19 -1072.785311 31.4328 BFGS: 120 09:30:19 -1074.472092 31.1858 BFGS: 121 09:30:19 -1076.115173 30.8648 BFGS: 122 09:30:19 -1077.733105 30.6650 BFGS: 123 09:30:20 -1079.336130 30.3504 BFGS: 124 09:30:20 -1080.938588 30.0811 BFGS: 125 09:30:20 -1082.538496 29.8795 BFGS: 126 09:30:20 -1084.295375 29.3887 BFGS: 127 09:30:20 -1086.186280 28.9341 BFGS: 128 09:30:20 -1088.185390 28.3157 BFGS: 129 09:30:21 -1090.223910 27.7318 BFGS: 130 09:30:21 -1092.246094 27.1372 BFGS: 131 09:30:21 -1094.233248 26.5948 BFGS: 132 09:30:21 -1096.026454 26.1198 BFGS: 133 09:30:21 -1098.013522 25.7063 BFGS: 134 09:30:21 -1099.979550 25.3329 BFGS: 135 09:30:21 -1102.030071 26.8946 BFGS: 136 09:30:21 -1104.021742 28.9561 BFGS: 137 09:30:21 -1105.691111 31.5623 BFGS: 138 09:30:21 -1107.692335 33.8220 BFGS: 139 09:30:21 -1109.273015 36.0202 BFGS: 140 09:30:22 -1111.742891 39.2559 BFGS: 141 09:30:22 -1113.416970 42.3495 BFGS: 142 09:30:22 -1116.462885 44.9902 BFGS: 143 09:30:22 -1118.425749 47.3655 BFGS: 144 09:30:22 -1120.127098 49.6862 BFGS: 145 09:30:22 -1121.771182 51.7221 BFGS: 146 09:30:23 -1123.454583 53.7800 BFGS: 147 09:30:23 -1125.179112 55.8853 BFGS: 148 09:30:23 -1126.964783 58.1238 BFGS: 149 09:30:23 -1128.808224 60.4162 BFGS: 150 09:30:23 -1130.659222 62.5259 BFGS: 151 09:30:23 -1132.470601 64.3077 BFGS: 152 09:30:23 -1134.210620 65.5872 BFGS: 153 09:30:24 -1135.892388 66.5528 BFGS: 154 09:30:24 -1137.514414 67.0585 BFGS: 155 09:30:24 -1139.118359 67.3810 BFGS: 156 09:30:24 -1140.718890 67.5984 BFGS: 157 09:30:24 -1142.330998 68.0279 BFGS: 158 09:30:24 -1143.978626 68.4948 BFGS: 159 09:30:24 -1145.694963 69.1303 BFGS: 160 09:30:24 -1147.531502 70.0458 BFGS: 161 09:30:24 -1149.590290 71.5389 BFGS: 162 09:30:24 -1152.172070 74.4215 BFGS: 163 09:30:25 -1154.335241 73.3565 BFGS: 164 09:30:25 -1157.592079 70.2817 BFGS: 165 09:30:25 -1161.084810 67.4721 BFGS: 166 09:30:25 -1164.562958 64.9929 BFGS: 167 09:30:25 -1168.124873 61.3918 BFGS: 168 09:30:25 -1171.416739 58.5895 BFGS: 169 09:30:26 -1174.759793 55.2994 BFGS: 170 09:30:26 -1177.935136 52.8648 BFGS: 171 09:30:26 -1181.171770 50.5582 BFGS: 172 09:30:26 -1184.303005 48.0151 BFGS: 173 09:30:27 -1187.531739 45.4958 BFGS: 174 09:30:27 -1190.685156 42.8017 BFGS: 175 09:30:27 -1193.948601 41.5417 BFGS: 176 09:30:27 -1197.175201 40.8561 BFGS: 177 09:30:27 -1200.511174 40.1555 BFGS: 178 09:30:27 -1203.805345 39.6364 BFGS: 179 09:30:28 -1207.225580 38.9757 BFGS: 180 09:30:28 -1210.557218 38.6732 BFGS: 181 09:30:28 -1214.017590 38.1202 BFGS: 182 09:30:28 -1217.386987 37.9199 BFGS: 183 09:30:28 -1220.831993 37.5751 BFGS: 184 09:30:29 -1224.200345 37.3619 BFGS: 185 09:30:29 -1227.585662 37.1601 BFGS: 186 09:30:29 -1230.816411 36.8529 BFGS: 187 09:30:29 -1233.961524 36.6644 BFGS: 188 09:30:29 -1237.007800 36.2282 BFGS: 189 09:30:29 -1239.991249 35.9231 BFGS: 190 09:30:29 -1242.944547 35.3041 BFGS: 191 09:30:30 -1245.874637 34.7472 BFGS: 192 09:30:30 -1248.807071 34.0219 BFGS: 193 09:30:30 -1251.732697 33.2018 BFGS: 194 09:30:30 -1254.646900 32.2589 BFGS: 195 09:30:30 -1257.538812 31.4252 BFGS: 196 09:30:31 -1260.399167 31.7476 BFGS: 197 09:30:31 -1263.207056 32.0276 BFGS: 198 09:30:31 -1265.947560 32.2539 BFGS: 199 09:30:31 -1268.595449 32.4231 BFGS: 200 09:30:31 -1271.149993 32.5255 BFGS: 201 09:30:31 -1273.606298 32.5658 BFGS: 202 09:30:31 -1275.986937 32.5355 BFGS: 203 09:30:31 -1278.303464 32.4730 BFGS: 204 09:30:31 -1280.581225 32.3459 BFGS: 205 09:30:31 -1282.826206 32.2379 BFGS: 206 09:30:32 -1285.061404 32.0501 BFGS: 207 09:30:32 -1287.286078 31.9370 BFGS: 208 09:30:32 -1289.515536 31.7007 BFGS: 209 09:30:32 -1291.745981 31.5644 BFGS: 210 09:30:32 -1293.977275 31.4104 BFGS: 211 09:30:33 -1296.208194 31.2510 BFGS: 212 09:30:33 -1298.445822 31.0849 BFGS: 213 09:30:33 -1300.695039 30.8733 BFGS: 214 09:30:33 -1302.958292 30.6574 BFGS: 215 09:30:33 -1305.245803 30.3636 BFGS: 216 09:30:33 -1307.568475 30.0831 BFGS: 217 09:30:33 -1309.940771 29.6651 BFGS: 218 09:30:34 -1312.376629 29.3003 BFGS: 219 09:30:34 -1314.899460 28.6897 BFGS: 220 09:30:34 -1317.516512 28.2520 BFGS: 221 09:30:34 -1320.237789 27.3727 BFGS: 222 09:30:34 -1323.013425 28.8641 BFGS: 223 09:30:34 -1325.780890 30.7776 BFGS: 224 09:30:34 -1328.645735 32.0589 BFGS: 225 09:30:34 -1331.338392 33.2196 BFGS: 226 09:30:34 -1333.839230 34.2751 BFGS: 227 09:30:35 -1336.131383 35.1203 BFGS: 228 09:30:35 -1338.267089 35.9495 BFGS: 229 09:30:35 -1340.251499 36.5633 BFGS: 230 09:30:35 -1342.158504 37.3014 BFGS: 231 09:30:35 -1343.956409 37.7754 BFGS: 232 09:30:35 -1345.715815 38.4588 BFGS: 233 09:30:35 -1347.398358 38.9064 BFGS: 234 09:30:35 -1349.046016 39.4983 BFGS: 235 09:30:35 -1350.653032 39.9564 BFGS: 236 09:30:35 -1352.221489 40.4800 BFGS: 237 09:30:35 -1353.775876 40.9397 BFGS: 238 09:30:35 -1355.296692 41.4109 BFGS: 239 09:30:36 -1356.812301 41.8681 BFGS: 240 09:30:36 -1358.308767 42.3101 BFGS: 241 09:30:36 -1359.806639 42.7676 BFGS: 242 09:30:36 -1361.296991 43.1888 BFGS: 243 09:30:36 -1362.794943 43.6597 BFGS: 244 09:30:37 -1364.293188 44.0562 BFGS: 245 09:30:37 -1365.805027 44.5441 BFGS: 246 09:30:37 -1367.323248 44.9413 BFGS: 247 09:30:37 -1368.857810 45.4097 BFGS: 248 09:30:37 -1370.309694 45.8113 BFGS: 249 09:30:37 -1371.725571 46.2224 BFGS: 250 09:30:38 -1373.074928 46.6001 BFGS: 251 09:30:38 -1374.388300 46.9716 BFGS: 252 09:30:38 -1375.643847 47.3199 BFGS: 253 09:30:38 -1376.864043 47.6575 BFGS: 254 09:30:38 -1378.032003 47.9756 BFGS: 255 09:30:38 -1379.169990 48.2827 BFGS: 256 09:30:39 -1380.254509 48.5729 BFGS: 257 09:30:39 -1381.311530 48.8533 BFGS: 258 09:30:39 -1382.317964 49.1187 BFGS: 259 09:30:39 -1383.297186 49.3716 BFGS: 260 09:30:39 -1384.220197 49.6134 BFGS: 261 09:30:40 -1385.113791 49.8396 BFGS: 262 09:30:40 -1385.949419 50.0585 BFGS: 263 09:30:40 -1386.753142 50.2616 BFGS: 264 09:30:40 -1387.505222 50.4555 BFGS: 265 09:30:40 -1388.229377 50.6347 BFGS: 266 09:30:41 -1388.917441 50.8031 BFGS: 267 09:30:41 -1389.585213 50.9585 BFGS: 268 09:30:41 -1390.220708 51.1007 BFGS: 269 09:30:41 -1390.836668 51.2401 BFGS: 270 09:30:41 -1391.391529 51.3494 BFGS: 271 09:30:41 -1391.955359 51.4564 BFGS: 272 09:30:41 -1392.560871 51.5650 BFGS: 273 09:30:41 -1393.235885 51.6773 BFGS: 274 09:30:41 -1393.982246 51.7929 BFGS: 275 09:30:41 -1394.800571 51.9107 BFGS: 276 09:30:41 -1395.668718 52.0274 BFGS: 277 09:30:41 -1396.654941 52.1567 BFGS: 278 09:30:41 -1397.763915 52.2993 BFGS: 279 09:30:41 -1398.965361 52.4546 BFGS: 280 09:30:41 -1400.243995 52.5955 BFGS: 281 09:30:41 -1401.561685 52.7431 BFGS: 282 09:30:41 -1402.943826 52.8885 BFGS: 283 09:30:42 -1404.369417 53.0296 BFGS: 284 09:30:42 -1405.772186 53.1573 BFGS: 285 09:30:42 -1407.105032 53.2691 BFGS: 286 09:30:42 -1408.450650 53.3681 BFGS: 287 09:30:42 -1409.772341 53.4550 BFGS: 288 09:30:42 -1411.148788 53.5296 BFGS: 289 09:30:42 -1412.554554 53.5932 BFGS: 290 09:30:42 -1413.934500 53.6392 BFGS: 291 09:30:42 -1415.291912 53.6702 BFGS: 292 09:30:42 -1416.611077 53.6841 BFGS: 293 09:30:42 -1417.883918 53.6763 BFGS: 294 09:30:42 -1419.123181 53.6588 BFGS: 295 09:30:43 -1420.325075 53.6337 BFGS: 296 09:30:43 -1421.495269 53.5849 BFGS: 297 09:30:43 -1422.580046 53.5320 BFGS: 298 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09:45:10 -4294.832381 2.4603 BFGS: 2733 09:45:10 -4294.848886 2.4182 BFGS: 2734 09:45:11 -4294.865091 2.3762 BFGS: 2735 09:45:11 -4294.880969 2.3345 BFGS: 2736 09:45:11 -4294.896508 2.2930 BFGS: 2737 09:45:12 -4294.911703 2.2519 BFGS: 2738 09:45:12 -4294.926551 2.2111 BFGS: 2739 09:45:13 -4294.941048 2.1707 BFGS: 2740 09:45:13 -4294.955194 2.1307 BFGS: 2741 09:45:13 -4294.968987 2.0912 BFGS: 2742 09:45:14 -4294.982426 2.0521 BFGS: 2743 09:45:14 -4294.995509 2.0135 BFGS: 2744 09:45:14 -4295.008237 1.9754 BFGS: 2745 09:45:15 -4295.020607 1.9379 BFGS: 2746 09:45:15 -4295.032622 1.9010 BFGS: 2747 09:45:15 -4295.043122 1.8697 BFGS: 2748 09:45:16 -4295.053992 1.8358 BFGS: 2749 09:45:16 -4295.064774 1.8014 BFGS: 2750 09:45:17 -4295.075334 1.7674 BFGS: 2751 09:45:17 -4295.085588 1.7395 BFGS: 2752 09:45:17 -4295.095506 1.7219 BFGS: 2753 09:45:18 -4295.105073 1.7045 BFGS: 2754 09:45:18 -4295.114282 1.6874 BFGS: 2755 09:45:18 -4295.123132 1.6705 BFGS: 2756 09:45:19 -4295.131622 1.6539 BFGS: 2757 09:45:19 -4295.139750 1.6375 BFGS: 2758 09:45:19 -4295.147518 1.6214 BFGS: 2759 09:45:20 -4295.154928 1.6059 BFGS: 2760 09:45:20 -4295.161980 1.5970 BFGS: 2761 09:45:21 -4295.168678 1.6012 BFGS: 2762 09:45:21 -4295.175021 1.6054 BFGS: 2763 09:45:21 -4295.181006 1.6096 BFGS: 2764 09:45:22 -4295.186636 1.6136 BFGS: 2765 09:45:22 -4295.191914 1.6177 BFGS: 2766 09:45:22 -4295.196852 1.6218 BFGS: 2767 09:45:23 -4295.201434 1.6257 BFGS: 2768 09:45:23 -4295.205664 1.6295 BFGS: 2769 09:45:24 -4295.209518 1.6325 BFGS: 2770 09:45:24 -4295.213040 1.6359 BFGS: 2771 09:45:24 -4295.216244 1.6395 BFGS: 2772 09:45:25 -4295.219116 1.6429 BFGS: 2773 09:45:25 -4295.221579 1.6454 BFGS: 2774 09:45:25 -4295.223792 1.6492 BFGS: 2775 09:45:26 -4295.225754 1.6527 BFGS: 2776 09:45:26 -4295.227400 1.6561 BFGS: 2777 09:45:26 -4295.228730 1.6584 BFGS: 2778 09:45:27 -4295.229786 1.6607 BFGS: 2779 09:45:27 -4295.230589 1.6626 BFGS: 2780 09:45:28 -4295.231172 1.6644 BFGS: 2781 09:45:28 -4295.231553 1.6660 BFGS: 2782 09:45:28 -4295.231703 1.6672 BFGS: 2783 09:45:29 -4295.231761 1.6684 BFGS: 2784 09:45:29 -4295.231772 1.6685 BFGS: 2785 09:45:29 -4295.231850 1.6675 BFGS: 2786 09:45:30 -4295.231919 1.6661 BFGS: 2787 09:45:30 -4295.232064 1.6626 BFGS: 2788 09:45:30 -4295.232211 1.6594 BFGS: 2789 09:45:31 -4295.232364 1.6570 BFGS: 2790 09:45:31 -4295.232527 1.6560 BFGS: 2791 09:45:32 -4295.232804 1.6559 BFGS: 2792 09:45:32 -4295.233403 1.6564 BFGS: 2793 09:45:32 -4295.234842 1.6564 BFGS: 2794 09:45:33 -4295.238377 1.6518 BFGS: 2795 09:45:33 -4295.247069 1.6303 BFGS: 2796 09:45:33 -4295.267721 1.7393 BFGS: 2797 09:45:34 -4295.305572 2.0667 BFGS: 2798 09:45:34 -4295.371000 2.2039 BFGS: 2799 09:45:34 -4295.466101 1.7658 BFGS: 2800 09:45:35 -4295.495866 1.2840 BFGS: 2801 09:45:35 -4295.517973 0.7366 BFGS: 2802 09:45:36 -4295.529302 0.2916 BFGS: 2803 09:45:36 -4295.530067 0.2935 BFGS: 2804 09:45:36 -4295.530138 0.2953 BFGS: 2805 09:45:37 -4295.530166 0.2968 BFGS: 2806 09:45:37 -4295.530171 0.2956 BFGS: 2807 09:45:37 -4295.530174 0.2943 BFGS: 2808 09:45:38 -4295.530174 0.2939 BFGS: 2809 09:45:38 -4295.530175 0.2934 BFGS: 2810 09:45:39 -4295.530177 0.2930 BFGS: 2811 09:45:39 -4295.530183 0.2924 BFGS: 2812 09:45:39 -4295.530197 0.2918 BFGS: 2813 09:45:40 -4295.530228 0.2918 BFGS: 2814 09:45:40 -4295.530276 0.2903 BFGS: 2815 09:45:40 -4295.531956 0.2664 BFGS: 2816 09:45:41 -4295.533901 0.2901 BFGS: 2817 09:45:41 -4295.536119 0.2974 BFGS: 2818 09:45:41 -4295.538608 0.2874 BFGS: 2819 09:45:42 -4295.541359 0.2607 BFGS: 2820 09:45:42 -4295.543941 0.2257 BFGS: 2821 09:45:43 -4295.546522 0.1678 BFGS: 2822 09:45:43 -4295.548424 0.0843 BFGS: 2823 09:45:43 -4295.548912 0.0240 BFGS: 2824 09:45:44 -4295.548927 0.0097 BFGS: 2825 09:45:44 -4295.548932 0.0011 BFGS: 2826 09:45:44 -4295.548932 0.0005 BFGS: 2827 09:45:45 -4295.548932 0.0002 BFGS: 2828 09:45:45 -4295.548933 0.0001 BFGS: 2829 09:45:46 -4295.548933 0.0000 BFGS: 2830 09:45:46 -4295.548933 0.0000 BFGS: 2831 09:45:46 -4295.548933 0.0000 BFGS: 2832 09:45:47 -4295.548933 0.0000 BFGS: 2833 09:45:47 -4295.548933 0.0000 BFGS: 2834 09:45:47 -4295.548933 0.0000 BFGS: 2835 09:45:48 -4295.548933 0.0000 BFGS: 2836 09:45:48 -4295.548933 0.0000 BFGS: 2837 09:45:48 -4295.548933 0.0000 Minimization converged after 2837 steps. Maximum force component: 7.569648613275309e-09 eV/Angstrom Maximum stress component: 1.6741516298469967e-09 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 = [[0.3310745 0.18645137 0.38086605] [0.3310745 0.81354863 0.88086605] [0.8310745 0.68645137 0.38086605] [0.8310745 0.31354863 0.88086605] [0.98723364 0.28438059 0.21959455] [0.98723364 0.71561941 0.71959455] [0.48723364 0.78438059 0.21959455] [0.48723364 0.21561941 0.71959455] [0.84555131 0.67744396 0.0935372 ] [0.84555131 0.32255604 0.5935372 ] [0.34555131 0.17744396 0.0935372 ] [0.34555131 0.82255604 0.5935372 ] [0.00492478 0.91562173 0.43970909] [0.00492478 0.08437827 0.93970909] [0.50492478 0.41562173 0.43970909] [0.50492478 0.58437827 0.93970909] [0.69929467 0.10929648 0.05282196] [0.69929467 0.89070352 0.55282196] [0.19929467 0.60929648 0.05282196] [0.19929467 0.39070352 0.55282196] [0.02362622 0.81370729 0.28617199] [0.02362622 0.18629271 0.78617199] [0.52362622 0.31370729 0.28617199] [0.52362622 0.68629271 0.78617199] [0.85840314 0.4310353 0.78601173] [0.85840314 0.5689647 0.28601173] [0.35840314 0.9310353 0.78601173] [0.35840314 0.0689647 0.28601173] [0.73754608 0.30985925 0.12821288] [0.73754608 0.69014075 0.62821288] [0.23754608 0.80985925 0.12821288] [0.23754608 0.19014075 0.62821288] [0.08826343 0.07550129 0.58200018] [0.08826343 0.92449871 0.08200018] [0.58826343 0.57550129 0.58200018] [0.58826343 0.42449871 0.08200018] [0.40785732 0.28201634 0.36638158] [0.40785732 0.71798366 0.86638158] [0.90785732 0.78201634 0.36638158] [0.90785732 0.21798366 0.86638158] [0.31572825 0.09349817 0.51458108] [0.31572825 0.90650183 0.01458108] [0.81572825 0.59349817 0.51458108] [0.81572825 0.40650183 0.01458108] [0.02977832 0.41583913 0.79550578] [0.02977832 0.58416087 0.29550578] [0.52977832 0.91583913 0.79550578] [0.52977832 0.08416087 0.29550578] [0.2659491 0.69059373 0.90082978] [0.2659491 0.30940627 0.40082978] [0.7659491 0.19059373 0.90082978] [0.7659491 0.80940627 0.40082978] [0.101567 0.72431436 0.13550052] [0.101567 0.27568564 0.63550052] [0.601567 0.22431436 0.13550052] [0.601567 0.77568564 0.63550052] [0.47416363 0.53685552 0.10434801] [0.47416363 0.46314448 0.60434801] [0.97416363 0.03685552 0.10434801] [0.97416363 0.96314448 0.60434801] [0.7264886 0.96739863 0.88392755] [0.7264886 0.03260137 0.38392755] [0.2264886 0.46739863 0.88392755] [0.2264886 0.53260137 0.38392755]] cellpar = Cell([[7.257648964586481, 3.1178542248778362e-15, -4.661894431689669], [9.40385646126824e-16, 6.554853896842936, 2.1353789662746282e-15], [-2.686736255311793, -4.4023418233515913e-16, 3.7132242245436284]]) forces = [[ 9.09832148e-10 -3.56048949e-09 9.26482888e-10] [ 9.09832148e-10 3.56048949e-09 9.26482888e-10] [ 9.09832148e-10 -3.56048949e-09 9.26482888e-10] [ 9.09832148e-10 3.56048949e-09 9.26482888e-10] [ 6.31833790e-09 2.76880949e-09 -3.90145777e-09] [ 6.31833790e-09 -2.76880949e-09 -3.90145777e-09] [ 6.31833790e-09 2.76880949e-09 -3.90145777e-09] [ 6.31833790e-09 -2.76880949e-09 -3.90145777e-09] [-5.54997948e-10 1.21695255e-09 1.35516191e-09] [-5.54997948e-10 -1.21695255e-09 1.35516191e-09] [-5.54997948e-10 1.21695255e-09 1.35516191e-09] [-5.54997948e-10 -1.21695255e-09 1.35516191e-09] [-8.09182051e-10 -5.29101045e-09 -3.55509019e-09] [-8.09182051e-10 5.29101045e-09 -3.55509019e-09] [-8.09182051e-10 -5.29101045e-09 -3.55509019e-09] [-8.09182051e-10 5.29101045e-09 -3.55509019e-09] [-6.64974420e-09 3.31521321e-09 5.24689444e-09] [-6.64974420e-09 -3.31521321e-09 5.24689444e-09] [-6.64974420e-09 3.31521321e-09 5.24689444e-09] [-6.64974420e-09 -3.31521321e-09 5.24689444e-09] [-6.23006943e-09 1.88429766e-10 3.52150107e-09] [-6.23006943e-09 -1.88429766e-10 3.52150107e-09] [-6.23006943e-09 1.88429766e-10 3.52150107e-09] [-6.23006943e-09 -1.88429766e-10 3.52150107e-09] [ 2.00617420e-10 7.06315036e-09 -1.78517467e-09] [ 2.00617420e-10 -7.06315036e-09 -1.78517467e-09] [ 2.00617420e-10 7.06315036e-09 -1.78517467e-09] [ 2.00617420e-10 -7.06315036e-09 -1.78517467e-09] [-4.61298417e-09 -4.58777768e-10 6.43649485e-09] [-4.61298417e-09 4.58777768e-10 6.43649485e-09] [-4.61298417e-09 -4.58777768e-10 6.43649485e-09] [-4.61298417e-09 4.58777768e-10 6.43649485e-09] [-4.43602854e-10 -7.56964861e-09 -1.99025347e-09] [-4.43602854e-10 7.56964861e-09 -1.99025347e-09] [-4.43602854e-10 -7.56964861e-09 -1.99025347e-09] [-4.43602854e-10 7.56964861e-09 -1.99025347e-09] [ 2.55251508e-09 4.78935316e-09 -5.42372279e-09] [ 2.55251508e-09 -4.78935316e-09 -5.42372279e-09] [ 2.55251508e-09 4.78935316e-09 -5.42372279e-09] [ 2.55251508e-09 -4.78935316e-09 -5.42372279e-09] [ 4.82916533e-09 -6.44949085e-09 -4.21629162e-09] [ 4.82916533e-09 6.44949085e-09 -4.21629162e-09] [ 4.82916533e-09 -6.44949085e-09 -4.21629162e-09] [ 4.82916533e-09 6.44949085e-09 -4.21629162e-09] [ 5.50228070e-09 2.01576548e-09 -1.74642398e-09] [ 5.50228070e-09 -2.01576548e-09 -1.74642398e-09] [ 5.50228070e-09 2.01576548e-09 -1.74642398e-09] [ 5.50228070e-09 -2.01576548e-09 -1.74642398e-09] [-5.25743868e-09 2.21555138e-10 -8.76106546e-10] [-5.25743868e-09 -2.21555138e-10 -8.76106546e-10] [-5.25743868e-09 2.21555138e-10 -8.76106546e-10] [-5.25743868e-09 -2.21555138e-10 -8.76106546e-10] [-1.21662838e-09 -3.15156446e-09 1.45502990e-09] [-1.21662838e-09 3.15156446e-09 1.45502990e-09] [-1.21662838e-09 -3.15156446e-09 1.45502990e-09] [-1.21662838e-09 3.15156446e-09 1.45502990e-09] [ 5.33422396e-09 -2.80628845e-09 3.31020738e-10] [ 5.33422396e-09 2.80628845e-09 3.31020738e-10] [ 5.33422396e-09 -2.80628845e-09 3.31020738e-10] [ 5.33422396e-09 2.80628845e-09 3.31020738e-10] [ 1.27734271e-10 -3.82051414e-09 4.22189141e-09] [ 1.27734271e-10 3.82051414e-09 4.22189141e-09] [ 1.27734271e-10 -3.82051414e-09 4.22189141e-09] [ 1.27734271e-10 3.82051414e-09 4.22189141e-09]] stress = [-8.67715083e-10 -1.67415163e-09 -7.64612810e-10 4.39672692e-24 2.60386561e-10 3.62420885e-24] energy per atom = -67.11795207033056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0