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 18:51:29 880.542157 963.797356 BFGS: 1 18:51:29 209.498876 394.925033 BFGS: 2 18:51:29 -110.743194 270.394238 BFGS: 3 18:51:29 -172.346235 315.651027 BFGS: 4 18:51:29 -252.304928 180.155749 BFGS: 5 18:51:29 -306.850691 170.949758 BFGS: 6 18:51:29 -352.398649 119.623619 BFGS: 7 18:51:30 -388.642373 80.226664 BFGS: 8 18:51:30 -398.385940 78.943519 BFGS: 9 18:51:30 -419.742998 59.205905 BFGS: 10 18:51:30 -441.109135 39.946614 BFGS: 11 18:51:31 -457.089877 35.900359 BFGS: 12 18:51:31 -460.055154 40.850851 BFGS: 13 18:51:31 -454.945751 108.162997 BFGS: 14 18:51:32 -468.776399 31.721271 BFGS: 15 18:51:32 -471.576996 26.099068 BFGS: 16 18:51:32 -476.350030 14.851660 BFGS: 17 18:51:33 -477.441325 17.662111 BFGS: 18 18:51:33 -480.754767 15.975187 BFGS: 19 18:51:33 -483.075377 18.088129 BFGS: 20 18:51:34 -485.496153 19.989879 BFGS: 21 18:51:34 -489.071893 22.534266 BFGS: 22 18:51:34 -494.223300 25.561803 BFGS: 23 18:51:34 -500.977161 27.211670 BFGS: 24 18:51:34 -509.005441 26.037205 BFGS: 25 18:51:34 -516.791441 21.510535 BFGS: 26 18:51:35 -523.095579 17.033591 BFGS: 27 18:51:35 -527.532416 21.269287 BFGS: 28 18:51:35 -531.853207 21.589930 BFGS: 29 18:51:36 -535.888205 21.378757 BFGS: 30 18:51:36 -542.428239 17.006031 BFGS: 31 18:51:37 -548.296838 16.966434 BFGS: 32 18:51:37 -553.978781 17.083576 BFGS: 33 18:51:37 -558.903796 17.336445 BFGS: 34 18:51:38 -562.551127 18.870211 BFGS: 35 18:51:38 -565.350334 20.158749 BFGS: 36 18:51:38 -567.935069 20.890879 BFGS: 37 18:51:39 -570.537929 21.400178 BFGS: 38 18:51:39 -573.093595 22.072596 BFGS: 39 18:51:39 -576.121112 22.582848 BFGS: 40 18:51:40 -580.728272 21.906251 BFGS: 41 18:51:40 -586.950654 21.879015 BFGS: 42 18:51:40 -595.915594 22.186610 BFGS: 43 18:51:40 -608.800290 22.223439 BFGS: 44 18:51:41 -625.477802 22.330299 BFGS: 45 18:51:41 -642.551655 22.656315 BFGS: 46 18:51:41 -654.703789 22.404084 BFGS: 47 18:51:41 -663.853638 28.504414 BFGS: 48 18:51:42 -671.671987 26.739004 BFGS: 49 18:51:42 -678.856800 27.506700 BFGS: 50 18:51:42 -684.731938 26.292854 BFGS: 51 18:51:42 -691.114133 27.926773 BFGS: 52 18:51:43 -698.131957 32.490354 BFGS: 53 18:51:43 -704.918685 39.168209 BFGS: 54 18:51:43 -715.998221 38.176980 BFGS: 55 18:51:43 -725.666022 39.118828 BFGS: 56 18:51:43 -735.062726 38.731824 BFGS: 57 18:51:44 -743.191609 34.313501 BFGS: 58 18:51:44 -749.811843 29.125367 BFGS: 59 18:51:44 -756.666727 34.608409 BFGS: 60 18:51:45 -763.847987 41.739869 BFGS: 61 18:51:45 -772.553485 42.220359 BFGS: 62 18:51:45 -780.430484 42.817516 BFGS: 63 18:51:45 -789.004193 31.292914 BFGS: 64 18:51:45 -796.349071 27.978655 BFGS: 65 18:51:46 -803.194919 31.928905 BFGS: 66 18:51:46 -809.969852 36.696756 BFGS: 67 18:51:46 -816.754244 40.629246 BFGS: 68 18:51:46 -823.351819 43.673084 BFGS: 69 18:51:47 -829.695182 44.999781 BFGS: 70 18:51:47 -835.882288 43.476422 BFGS: 71 18:51:47 -841.901304 40.782746 BFGS: 72 18:51:47 -847.881390 41.734775 BFGS: 73 18:51:48 -853.435799 40.468411 BFGS: 74 18:51:48 -859.410319 40.760685 BFGS: 75 18:51:48 -865.039242 40.774003 BFGS: 76 18:51:48 -870.799094 40.791140 BFGS: 77 18:51:49 -876.342013 40.975648 BFGS: 78 18:51:49 -881.634444 40.882632 BFGS: 79 18:51:49 -886.535895 40.932701 BFGS: 80 18:51:50 -891.185175 40.833646 BFGS: 81 18:51:50 -895.478031 41.148099 BFGS: 82 18:51:50 -899.456670 41.342069 BFGS: 83 18:51:50 -902.923500 42.381130 BFGS: 84 18:51:50 -906.109909 42.585799 BFGS: 85 18:51:51 -908.965540 44.502150 BFGS: 86 18:51:51 -911.773049 44.721882 BFGS: 87 18:51:51 -914.490582 46.301690 BFGS: 88 18:51:52 -917.219701 47.167692 BFGS: 89 18:51:52 -919.937894 47.921174 BFGS: 90 18:51:52 -922.685657 49.020924 BFGS: 91 18:51:52 -925.429553 49.319212 BFGS: 92 18:51:52 -928.189281 49.908751 BFGS: 93 18:51:53 -930.956440 49.935443 BFGS: 94 18:51:53 -933.715929 49.799596 BFGS: 95 18:51:53 -936.493064 49.295206 BFGS: 96 18:51:53 -939.279520 48.303888 BFGS: 97 18:51:54 -942.144927 46.911526 BFGS: 98 18:51:54 -945.071546 44.970387 BFGS: 99 18:51:54 -948.003515 42.904100 BFGS: 100 18:51:54 -950.902213 40.733993 BFGS: 101 18:51:55 -953.794696 38.580753 BFGS: 102 18:51:55 -956.680596 36.433575 BFGS: 103 18:51:55 -959.583631 34.212616 BFGS: 104 18:51:56 -962.473080 32.841383 BFGS: 105 18:51:56 -965.346721 34.982204 BFGS: 106 18:51:57 -968.179872 38.153087 BFGS: 107 18:51:57 -970.945076 41.519818 BFGS: 108 18:51:57 -973.595295 44.789697 BFGS: 109 18:51:57 -976.141645 48.126407 BFGS: 110 18:51:58 -978.659146 51.141633 BFGS: 111 18:51:58 -981.149024 54.163009 BFGS: 112 18:51:58 -983.613902 56.882257 BFGS: 113 18:51:59 -986.070328 59.555239 BFGS: 114 18:51:59 -988.523557 62.188653 BFGS: 115 18:52:00 -991.017181 64.689530 BFGS: 116 18:52:00 -993.597602 66.864575 BFGS: 117 18:52:00 -996.288380 68.578965 BFGS: 118 18:52:01 -999.059841 69.555292 BFGS: 119 18:52:01 -1001.864838 70.000808 BFGS: 120 18:52:01 -1004.619742 69.787420 BFGS: 121 18:52:02 -1007.320184 69.387990 BFGS: 122 18:52:02 -1009.975946 68.562429 BFGS: 123 18:52:02 -1012.595669 67.793383 BFGS: 124 18:52:03 -1015.172321 66.727462 BFGS: 125 18:52:03 -1017.793594 65.536310 BFGS: 126 18:52:03 -1020.350896 64.512665 BFGS: 127 18:52:04 -1022.946263 63.098509 BFGS: 128 18:52:04 -1025.499365 62.113626 BFGS: 129 18:52:04 -1028.177553 59.869388 BFGS: 130 18:52:05 -1030.753302 58.365578 BFGS: 131 18:52:05 -1033.308544 57.069680 BFGS: 132 18:52:05 -1035.858431 57.464172 BFGS: 133 18:52:06 -1038.401505 57.802645 BFGS: 134 18:52:06 -1040.942401 58.077892 BFGS: 135 18:52:06 -1043.484655 58.296788 BFGS: 136 18:52:06 -1046.028249 58.431208 BFGS: 137 18:52:07 -1048.574362 58.473670 BFGS: 138 18:52:07 -1051.122387 58.423682 BFGS: 139 18:52:07 -1053.670907 58.283304 BFGS: 140 18:52:07 -1056.218688 58.064103 BFGS: 141 18:52:08 -1058.765304 57.744334 BFGS: 142 18:52:08 -1061.306614 57.346293 BFGS: 143 18:52:08 -1063.843942 56.878775 BFGS: 144 18:52:08 -1066.377186 56.334985 BFGS: 145 18:52:09 -1068.901949 55.746748 BFGS: 146 18:52:09 -1071.412206 55.092526 BFGS: 147 18:52:09 -1073.909092 54.432735 BFGS: 148 18:52:10 -1076.374586 53.738911 BFGS: 149 18:52:10 -1078.816034 53.093055 BFGS: 150 18:52:10 -1081.214587 52.449050 BFGS: 151 18:52:11 -1083.582045 51.882765 BFGS: 152 18:52:11 -1085.906812 51.375529 BFGS: 153 18:52:11 -1088.211699 50.939211 BFGS: 154 18:52:11 -1090.498542 50.560525 BFGS: 155 18:52:11 -1092.782760 50.185785 BFGS: 156 18:52:11 -1095.074202 49.858049 BFGS: 157 18:52:12 -1097.364655 49.475766 BFGS: 158 18:52:12 -1099.662963 49.087887 BFGS: 159 18:52:12 -1101.960362 48.646800 BFGS: 160 18:52:13 -1104.247467 48.171106 BFGS: 161 18:52:13 -1106.519601 47.679054 BFGS: 162 18:52:13 -1108.775259 47.164205 BFGS: 163 18:52:14 -1111.009558 46.630704 BFGS: 164 18:52:14 -1113.230069 46.090528 BFGS: 165 18:52:14 -1115.428490 45.510760 BFGS: 166 18:52:15 -1117.619322 44.929030 BFGS: 167 18:52:15 -1119.798766 44.292872 BFGS: 168 18:52:15 -1121.978817 43.629367 BFGS: 169 18:52:16 -1124.154485 42.923593 BFGS: 170 18:52:16 -1126.330982 42.175344 BFGS: 171 18:52:16 -1128.503406 41.409495 BFGS: 172 18:52:16 -1130.674003 40.619685 BFGS: 173 18:52:17 -1132.834872 39.868329 BFGS: 174 18:52:17 -1134.993374 39.980601 BFGS: 175 18:52:17 -1137.134506 41.445469 BFGS: 176 18:52:18 -1139.266138 42.780880 BFGS: 177 18:52:18 -1141.371038 44.341941 BFGS: 178 18:52:18 -1143.448791 45.737312 BFGS: 179 18:52:19 -1145.488066 47.376269 BFGS: 180 18:52:19 -1147.471794 48.737667 BFGS: 181 18:52:19 -1149.424833 50.383734 BFGS: 182 18:52:19 -1151.308487 51.766583 BFGS: 183 18:52:20 -1153.185107 53.502624 BFGS: 184 18:52:20 -1155.036836 55.812859 BFGS: 185 18:52:20 -1156.896220 57.978162 BFGS: 186 18:52:21 -1158.755489 60.174485 BFGS: 187 18:52:21 -1160.613899 62.315580 BFGS: 188 18:52:21 -1162.469621 64.506007 BFGS: 189 18:52:22 -1164.322628 66.546274 BFGS: 190 18:52:22 -1166.171390 68.738935 BFGS: 191 18:52:22 -1168.018276 70.602100 BFGS: 192 18:52:22 -1169.862764 72.747390 BFGS: 193 18:52:23 -1171.707646 74.569988 BFGS: 194 18:52:23 -1173.558329 76.450909 BFGS: 195 18:52:24 -1175.414005 78.353971 BFGS: 196 18:52:24 -1177.284778 79.974390 BFGS: 197 18:52:25 -1179.165401 81.901384 BFGS: 198 18:52:25 -1181.060059 83.485677 BFGS: 199 18:52:25 -1182.964155 85.287618 BFGS: 200 18:52:25 -1184.874018 86.901755 BFGS: 201 18:52:26 -1186.782176 88.618819 BFGS: 202 18:52:26 -1188.686922 90.217305 BFGS: 203 18:52:26 -1190.583421 91.873079 BFGS: 204 18:52:27 -1192.469255 93.432330 BFGS: 205 18:52:27 -1194.343187 94.997101 BFGS: 206 18:52:28 -1196.202342 96.499569 BFGS: 207 18:52:28 -1198.049525 97.912543 BFGS: 208 18:52:28 -1199.877682 99.383751 BFGS: 209 18:52:29 -1201.697018 100.543836 BFGS: 210 18:52:29 -1203.495211 101.938905 BFGS: 211 18:52:30 -1205.284746 102.912747 BFGS: 212 18:52:30 -1207.056664 104.098363 BFGS: 213 18:52:30 -1208.817682 104.885139 BFGS: 214 18:52:31 -1210.567821 105.884809 BFGS: 215 18:52:31 -1212.308339 106.485066 BFGS: 216 18:52:31 -1214.042556 107.336830 BFGS: 217 18:52:32 -1215.770026 107.809821 BFGS: 218 18:52:32 -1217.494819 108.462641 BFGS: 219 18:52:33 -1219.214376 108.928723 BFGS: 220 18:52:33 -1220.932194 109.380742 BFGS: 221 18:52:33 -1222.645995 109.848657 BFGS: 222 18:52:34 -1224.356546 110.180275 BFGS: 223 18:52:34 -1226.063937 110.580142 BFGS: 224 18:52:34 -1227.766610 110.849514 BFGS: 225 18:52:35 -1229.467356 111.160660 BFGS: 226 18:52:35 -1231.161309 111.394019 BFGS: 227 18:52:35 -1232.851345 111.618286 BFGS: 228 18:52:36 -1234.534535 111.819887 BFGS: 229 18:52:36 -1236.216219 111.938123 BFGS: 230 18:52:36 -1237.890135 112.107538 BFGS: 231 18:52:36 -1239.561824 112.154991 BFGS: 232 18:52:37 -1241.228181 112.287606 BFGS: 233 18:52:37 -1242.892501 112.291778 BFGS: 234 18:52:37 -1244.555220 112.369953 BFGS: 235 18:52:38 -1246.217047 112.314033 BFGS: 236 18:52:38 -1247.879393 112.320528 BFGS: 237 18:52:38 -1249.542278 112.198769 BFGS: 238 18:52:39 -1251.207248 112.140877 BFGS: 239 18:52:39 -1252.873524 111.985085 BFGS: 240 18:52:40 -1254.541852 111.826658 BFGS: 241 18:52:40 -1256.225519 111.598408 BFGS: 242 18:52:40 -1257.907904 111.342541 BFGS: 243 18:52:41 -1259.593084 111.050011 BFGS: 244 18:52:41 -1261.300445 110.732405 BFGS: 245 18:52:41 -1263.053892 111.333738 BFGS: 246 18:52:42 -1264.890376 112.281557 BFGS: 247 18:52:42 -1266.867200 112.629909 BFGS: 248 18:52:43 -1268.800028 112.417475 BFGS: 249 18:52:43 -1271.164818 113.724405 BFGS: 250 18:52:43 -1274.114576 113.874293 BFGS: 251 18:52:44 -1277.992957 115.129571 BFGS: 252 18:52:44 -1282.695631 113.656433 BFGS: 253 18:52:44 -1288.231111 114.710172 BFGS: 254 18:52:45 -1292.688307 112.307226 BFGS: 255 18:52:45 -1297.226723 110.222344 BFGS: 256 18:52:46 -1301.697961 106.510062 BFGS: 257 18:52:46 -1305.566487 103.865859 BFGS: 258 18:52:46 -1309.192163 98.925763 BFGS: 259 18:52:47 -1312.280279 96.644023 BFGS: 260 18:52:47 -1315.185792 93.512202 BFGS: 261 18:52:47 -1317.983275 91.047534 BFGS: 262 18:52:48 -1320.766534 88.552623 BFGS: 263 18:52:48 -1323.564808 86.030911 BFGS: 264 18:52:48 -1326.590714 83.286553 BFGS: 265 18:52:49 -1329.983933 81.598055 BFGS: 266 18:52:49 -1333.364989 81.621981 BFGS: 267 18:52:49 -1336.620385 83.144359 BFGS: 268 18:52:50 -1340.324783 81.883062 BFGS: 269 18:52:50 -1343.795737 81.070330 BFGS: 270 18:52:50 -1346.927596 81.254985 BFGS: 271 18:52:50 -1350.031414 81.544705 BFGS: 272 18:52:51 -1353.137495 81.879738 BFGS: 273 18:52:51 -1356.257975 82.107111 BFGS: 274 18:52:51 -1359.375364 82.382523 BFGS: 275 18:52:51 -1362.495905 82.506183 BFGS: 276 18:52:52 -1365.603234 82.675263 BFGS: 277 18:52:52 -1368.708019 82.697082 BFGS: 278 18:52:53 -1371.794984 82.742002 BFGS: 279 18:52:53 -1374.874098 82.667523 BFGS: 280 18:52:53 -1377.935037 82.589417 BFGS: 281 18:52:54 -1380.985899 82.407827 BFGS: 282 18:52:54 -1384.019731 82.205730 BFGS: 283 18:52:54 -1387.046285 81.912758 BFGS: 284 18:52:54 -1390.059744 81.599466 BFGS: 285 18:52:55 -1393.069152 81.184432 BFGS: 286 18:52:55 -1396.072280 80.723325 BFGS: 287 18:52:56 -1399.079059 80.161782 BFGS: 288 18:52:56 -1402.083807 79.556252 BFGS: 289 18:52:56 -1405.100844 78.826578 BFGS: 290 18:52:57 -1408.128096 78.033898 BFGS: 291 18:52:57 -1411.173547 77.114158 BFGS: 292 18:52:58 -1414.233160 76.112262 BFGS: 293 18:52:58 -1417.314722 74.963791 BFGS: 294 18:52:58 -1420.417354 73.736278 BFGS: 295 18:52:59 -1423.546946 72.340867 BFGS: 296 18:52:59 -1426.689832 70.866170 BFGS: 297 18:53:00 -1429.849780 69.213814 BFGS: 298 18:53:00 -1432.995308 67.510355 BFGS: 299 18:53:00 -1436.122910 65.649892 BFGS: 300 18:53:01 -1439.186290 63.810938 BFGS: 301 18:53:01 -1442.179014 61.872487 BFGS: 302 18:53:02 -1445.045083 60.077755 BFGS: 303 18:53:02 -1447.793927 58.253179 BFGS: 304 18:53:03 -1450.384600 56.698663 BFGS: 305 18:53:03 -1452.860110 55.140670 BFGS: 306 18:53:03 -1455.201472 53.866027 BFGS: 307 18:53:03 -1457.465466 52.572595 BFGS: 308 18:53:04 -1459.645593 51.449806 BFGS: 309 18:53:05 -1461.782938 50.303342 BFGS: 310 18:53:05 -1463.884217 49.191775 BFGS: 311 18:53:05 -1465.965664 48.042843 BFGS: 312 18:53:05 -1468.028985 46.862785 BFGS: 313 18:53:06 -1470.074615 45.639758 BFGS: 314 18:53:07 -1472.092312 44.364790 BFGS: 315 18:53:07 -1474.066915 43.055050 BFGS: 316 18:53:08 -1475.984465 42.251178 BFGS: 317 18:53:08 -1477.843727 42.127914 BFGS: 318 18:53:09 -1479.658183 42.024218 BFGS: 319 18:53:09 -1481.462249 41.947285 BFGS: 320 18:53:10 -1483.279257 42.051023 BFGS: 321 18:53:10 -1485.111267 42.145989 BFGS: 322 18:53:11 -1486.946012 42.227907 BFGS: 323 18:53:11 -1488.781013 42.296124 BFGS: 324 18:53:12 -1490.614817 42.355452 BFGS: 325 18:53:12 -1492.452532 42.399731 BFGS: 326 18:53:12 -1494.307543 42.431695 BFGS: 327 18:53:13 -1496.182388 42.454061 BFGS: 328 18:53:13 -1498.072228 42.467276 BFGS: 329 18:53:14 -1499.981336 42.468207 BFGS: 330 18:53:14 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-4294.102337 3.084835 BFGS: 6489 20:07:24 -4294.123205 3.084747 BFGS: 6490 20:07:24 -4294.143960 3.084114 BFGS: 6491 20:07:24 -4294.163977 3.082755 BFGS: 6492 20:07:25 -4294.184541 3.076052 BFGS: 6493 20:07:25 -4294.205316 3.079672 BFGS: 6494 20:07:25 -4294.226002 3.081241 BFGS: 6495 20:07:26 -4294.246765 3.081859 BFGS: 6496 20:07:26 -4294.267588 3.082252 BFGS: 6497 20:07:27 -4294.288448 3.082326 BFGS: 6498 20:07:27 -4294.309366 3.082342 BFGS: 6499 20:07:27 -4294.330167 3.081982 BFGS: 6500 20:07:28 -4294.351084 3.082255 BFGS: 6501 20:07:28 -4294.372148 3.081920 BFGS: 6502 20:07:28 -4294.393219 3.081857 BFGS: 6503 20:07:29 -4294.414435 3.081417 BFGS: 6504 20:07:29 -4294.435635 3.081069 BFGS: 6505 20:07:29 -4294.456973 3.080493 BFGS: 6506 20:07:30 -4294.478291 3.079892 BFGS: 6507 20:07:30 -4294.499740 3.079132 BFGS: 6508 20:07:30 -4294.521173 3.078272 BFGS: 6509 20:07:31 -4294.542731 3.077280 BFGS: 6510 20:07:31 -4294.564276 3.076137 BFGS: 6511 20:07:31 -4294.585937 3.074867 BFGS: 6512 20:07:32 -4294.607591 3.073409 BFGS: 6513 20:07:32 -4294.629353 3.071817 BFGS: 6514 20:07:32 -4294.651109 3.070008 BFGS: 6515 20:07:32 -4294.672969 3.068055 BFGS: 6516 20:07:33 -4294.695177 3.066292 BFGS: 6517 20:07:33 -4294.717401 3.065120 BFGS: 6518 20:07:34 -4294.740330 3.063835 BFGS: 6519 20:07:34 -4294.762398 3.054477 BFGS: 6520 20:07:34 -4294.784178 3.056216 BFGS: 6521 20:07:35 -4294.806713 3.053593 BFGS: 6522 20:07:35 -4294.829567 3.052847 BFGS: 6523 20:07:35 -4294.852345 3.049595 BFGS: 6524 20:07:36 -4294.874761 3.045723 BFGS: 6525 20:07:36 -4294.897340 3.041395 BFGS: 6526 20:07:36 -4294.919690 3.036739 BFGS: 6527 20:07:37 -4294.942121 3.031797 BFGS: 6528 20:07:37 -4294.964384 3.026493 BFGS: 6529 20:07:37 -4294.986672 3.020942 BFGS: 6530 20:07:37 -4295.008821 3.014985 BFGS: 6531 20:07:38 -4295.030962 3.008790 BFGS: 6532 20:07:38 -4295.053006 3.002163 BFGS: 6533 20:07:38 -4295.074550 2.994955 BFGS: 6534 20:07:39 -4295.096784 2.990554 BFGS: 6535 20:07:39 -4295.118768 2.986920 BFGS: 6536 20:07:39 -4295.140506 2.979932 BFGS: 6537 20:07:40 -4295.162155 2.974222 BFGS: 6538 20:07:40 -4295.184477 2.968786 BFGS: 6539 20:07:40 -4295.205956 2.959092 BFGS: 6540 20:07:41 -4295.227884 2.951174 BFGS: 6541 20:07:41 -4295.249184 2.940516 BFGS: 6542 20:07:41 -4295.270779 2.931332 BFGS: 6543 20:07:41 -4295.291853 2.920014 BFGS: 6544 20:07:42 -4295.313110 2.909817 BFGS: 6545 20:07:42 -4295.333923 2.897890 BFGS: 6546 20:07:42 -4295.354835 2.886789 BFGS: 6547 20:07:43 -4295.375354 2.874252 BFGS: 6548 20:07:43 -4295.395909 2.862309 BFGS: 6549 20:07:43 -4295.416108 2.849151 BFGS: 6550 20:07:43 -4295.436293 2.836415 BFGS: 6551 20:07:44 -4295.456147 2.822630 BFGS: 6552 20:07:44 -4295.475949 2.809140 BFGS: 6553 20:07:45 -4295.495435 2.794729 BFGS: 6554 20:07:45 -4295.514838 2.780523 BFGS: 6555 20:07:45 -4295.533940 2.769242 BFGS: 6556 20:07:45 -4295.556020 2.750816 BFGS: 6557 20:07:46 -4295.575308 2.735396 BFGS: 6558 20:07:46 -4295.594181 2.718575 BFGS: 6559 20:07:46 -4295.612646 2.702271 BFGS: 6560 20:07:47 -4295.630883 2.685356 BFGS: 6561 20:07:47 -4295.648828 2.668502 BFGS: 6562 20:07:47 -4295.666543 2.651275 BFGS: 6563 20:07:48 -4295.683989 2.633923 BFGS: 6564 20:07:48 -4295.701199 2.616296 BFGS: 6565 20:07:48 -4295.718151 2.598474 BFGS: 6566 20:07:49 -4295.734863 2.580423 BFGS: 6567 20:07:49 -4295.751322 2.569322 BFGS: 6568 20:07:50 -4295.766663 2.548082 BFGS: 6569 20:07:50 -4295.782685 2.528649 BFGS: 6570 20:07:50 -4295.798324 2.516635 BFGS: 6571 20:07:51 -4295.813394 2.497431 BFGS: 6572 20:07:51 -4295.828512 2.476044 BFGS: 6573 20:07:51 -4295.843653 2.457342 BFGS: 6574 20:07:52 -4295.858263 2.436356 BFGS: 6575 20:07:52 -4295.872946 2.417476 BFGS: 6576 20:07:52 -4295.887824 2.395126 BFGS: 6577 20:07:53 -4295.902333 2.376726 BFGS: 6578 20:07:53 -4295.915899 2.354779 BFGS: 6579 20:07:53 -4295.929806 2.335894 BFGS: 6580 20:07:54 -4295.942937 2.314106 BFGS: 6581 20:07:54 -4295.956315 2.294673 BFGS: 6582 20:07:54 -4295.969046 2.272929 BFGS: 6583 20:07:55 -4295.981913 2.253013 BFGS: 6584 20:07:55 -4295.994242 2.231270 BFGS: 6585 20:07:56 -4296.006619 2.210954 BFGS: 6586 20:07:56 -4296.018542 2.189193 BFGS: 6587 20:07:56 -4296.030447 2.168551 BFGS: 6588 20:07:57 -4296.041988 2.146762 BFGS: 6589 20:07:57 -4296.053150 2.130499 BFGS: 6590 20:07:57 -4296.064272 2.108741 BFGS: 6591 20:07:58 -4296.075411 2.089187 BFGS: 6592 20:07:58 -4296.086133 2.066846 BFGS: 6593 20:07:58 -4296.096856 2.046294 BFGS: 6594 20:07:59 -4296.107194 2.023983 BFGS: 6595 20:07:59 -4296.117488 2.002887 BFGS: 6596 20:07:59 -4296.127449 1.980667 BFGS: 6597 20:07:59 -4296.137326 1.959259 BFGS: 6598 20:08:00 -4296.146913 1.937115 BFGS: 6599 20:08:00 -4296.156390 1.915523 BFGS: 6600 20:08:00 -4296.165609 1.893436 BFGS: 6601 20:08:01 -4296.174700 1.871736 BFGS: 6602 20:08:01 -4296.183558 1.849698 BFGS: 6603 20:08:01 -4296.192277 1.827938 BFGS: 6604 20:08:02 -4296.200783 1.805946 BFGS: 6605 20:08:02 -4296.209143 1.784161 BFGS: 6606 20:08:02 -4296.217306 1.762216 BFGS: 6607 20:08:03 -4296.225320 1.740432 BFGS: 6608 20:08:03 -4296.233148 1.718539 BFGS: 6609 20:08:03 -4296.240828 1.696774 BFGS: 6610 20:08:03 -4296.248332 1.674939 BFGS: 6611 20:08:04 -4296.255693 1.653211 BFGS: 6612 20:08:04 -4296.263446 1.630185 BFGS: 6613 20:08:04 -4296.270856 1.610440 BFGS: 6614 20:08:05 -4296.277546 1.587953 BFGS: 6615 20:08:05 -4296.284386 1.566940 BFGS: 6616 20:08:05 -4296.290846 1.545076 BFGS: 6617 20:08:05 -4296.298466 1.519709 BFGS: 6618 20:08:06 -4296.304758 1.499846 BFGS: 6619 20:08:06 -4296.310883 1.478103 BFGS: 6620 20:08:06 -4296.316917 1.457375 BFGS: 6621 20:08:07 -4296.322751 1.435986 BFGS: 6622 20:08:07 -4296.328804 1.413900 BFGS: 6623 20:08:08 -4296.334399 1.392584 BFGS: 6624 20:08:08 -4296.339887 1.371446 BFGS: 6625 20:08:08 -4296.345232 1.350363 BFGS: 6626 20:08:09 -4296.350463 1.329462 BFGS: 6627 20:08:09 -4296.355570 1.308497 BFGS: 6628 20:08:09 -4296.360917 1.287363 BFGS: 6629 20:08:09 -4296.365734 1.267832 BFGS: 6630 20:08:10 -4296.370443 1.246616 BFGS: 6631 20:08:10 -4296.375050 1.226705 BFGS: 6632 20:08:10 -4296.379516 1.205927 BFGS: 6633 20:08:11 -4296.383903 1.185899 BFGS: 6634 20:08:11 -4296.388157 1.165368 BFGS: 6635 20:08:11 -4296.392334 1.145322 BFGS: 6636 20:08:12 -4296.396387 1.124972 BFGS: 6637 20:08:12 -4296.400362 1.104966 BFGS: 6638 20:08:13 -4296.404222 1.084774 BFGS: 6639 20:08:13 -4296.408002 1.064843 BFGS: 6640 20:08:13 -4296.411674 1.044800 BFGS: 6641 20:08:14 -4296.415266 1.024966 BFGS: 6642 20:08:14 -4296.418756 1.005069 BFGS: 6643 20:08:14 -4296.422165 0.985347 BFGS: 6644 20:08:14 -4296.425478 0.965595 BFGS: 6645 20:08:15 -4296.428711 0.945994 BFGS: 6646 20:08:15 -4296.431851 0.926389 BFGS: 6647 20:08:16 -4296.434913 0.906916 BFGS: 6648 20:08:16 -4296.437887 0.887457 BFGS: 6649 20:08:16 -4296.440784 0.868120 BFGS: 6650 20:08:17 -4296.443596 0.848810 BFGS: 6651 20:08:17 -4296.446333 0.829612 BFGS: 6652 20:08:17 -4296.448988 0.810453 BFGS: 6653 20:08:18 -4296.451569 0.791400 BFGS: 6654 20:08:18 -4296.454072 0.772395 BFGS: 6655 20:08:18 -4296.456503 0.753491 BFGS: 6656 20:08:18 -4296.458858 0.734641 BFGS: 6657 20:08:19 -4296.461143 0.715890 BFGS: 6658 20:08:19 -4296.463355 0.697200 BFGS: 6659 20:08:19 -4296.465498 0.678607 BFGS: 6660 20:08:20 -4296.467572 0.660079 BFGS: 6661 20:08:20 -4296.469578 0.641648 BFGS: 6662 20:08:20 -4296.471517 0.623287 BFGS: 6663 20:08:21 -4296.473390 0.605023 BFGS: 6664 20:08:21 -4296.475198 0.586834 BFGS: 6665 20:08:21 -4296.476946 0.568742 BFGS: 6666 20:08:21 -4296.478676 0.550671 BFGS: 6667 20:08:22 -4296.480324 0.533465 BFGS: 6668 20:08:22 -4296.481895 0.515364 BFGS: 6669 20:08:22 -4296.483417 0.497705 BFGS: 6670 20:08:22 -4296.484863 0.479847 BFGS: 6671 20:08:23 -4296.486261 0.462310 BFGS: 6672 20:08:23 -4296.487589 0.444697 BFGS: 6673 20:08:23 -4296.488869 0.427354 BFGS: 6674 20:08:23 -4296.490084 0.409976 BFGS: 6675 20:08:24 -4296.491251 0.392846 BFGS: 6676 20:08:24 -4296.492357 0.375704 BFGS: 6677 20:08:24 -4296.493415 0.358798 BFGS: 6678 20:08:24 -4296.494416 0.341900 BFGS: 6679 20:08:25 -4296.495370 0.325231 BFGS: 6680 20:08:25 -4296.496268 0.308588 BFGS: 6681 20:08:25 -4296.497126 0.292171 BFGS: 6682 20:08:25 -4296.497971 0.274873 BFGS: 6683 20:08:25 -4296.498724 0.260165 BFGS: 6684 20:08:26 -4296.499442 0.244032 BFGS: 6685 20:08:26 -4296.500109 0.228727 BFGS: 6686 20:08:26 -4296.500733 0.212932 BFGS: 6687 20:08:27 -4296.501311 0.197617 BFGS: 6688 20:08:27 -4296.501847 0.182174 BFGS: 6689 20:08:27 -4296.502340 0.167072 BFGS: 6690 20:08:28 -4296.502791 0.152019 BFGS: 6691 20:08:28 -4296.503203 0.143514 BFGS: 6692 20:08:28 -4296.503575 0.135867 BFGS: 6693 20:08:29 -4296.503909 0.128187 BFGS: 6694 20:08:29 -4296.504206 0.120430 BFGS: 6695 20:08:29 -4296.504467 0.112635 BFGS: 6696 20:08:30 -4296.504693 0.104761 BFGS: 6697 20:08:30 -4296.504886 0.096844 BFGS: 6698 20:08:30 -4296.505048 0.088841 BFGS: 6699 20:08:30 -4296.505179 0.080789 BFGS: 6700 20:08:31 -4296.505283 0.072633 BFGS: 6701 20:08:31 -4296.505360 0.064421 BFGS: 6702 20:08:31 -4296.505414 0.056058 BFGS: 6703 20:08:32 -4296.505448 0.047622 BFGS: 6704 20:08:32 -4296.505469 0.043320 BFGS: 6705 20:08:32 -4296.505483 0.043741 BFGS: 6706 20:08:33 -4296.505506 0.034739 BFGS: 6707 20:08:33 -4296.505535 0.031381 BFGS: 6708 20:08:33 -4296.505571 0.019475 BFGS: 6709 20:08:33 -4296.505591 0.007279 BFGS: 6710 20:08:34 -4296.505594 0.004668 BFGS: 6711 20:08:34 -4296.505595 0.000972 BFGS: 6712 20:08:34 -4296.505595 0.000676 BFGS: 6713 20:08:35 -4296.505595 0.000561 BFGS: 6714 20:08:35 -4296.505595 0.000441 BFGS: 6715 20:08:35 -4296.505595 0.000253 BFGS: 6716 20:08:36 -4296.505595 0.000127 BFGS: 6717 20:08:36 -4296.505595 0.000098 BFGS: 6718 20:08:36 -4296.505595 0.000060 BFGS: 6719 20:08:37 -4296.505595 0.000063 BFGS: 6720 20:08:37 -4296.505595 0.000030 BFGS: 6721 20:08:37 -4296.505595 0.000013 BFGS: 6722 20:08:37 -4296.505595 0.000007 BFGS: 6723 20:08:38 -4296.505595 0.000003 BFGS: 6724 20:08:38 -4296.505595 0.000002 BFGS: 6725 20:08:38 -4296.505595 0.000001 BFGS: 6726 20:08:39 -4296.505595 0.000000 BFGS: 6727 20:08:39 -4296.505595 0.000000 BFGS: 6728 20:08:39 -4296.505595 0.000000 BFGS: 6729 20:08:39 -4296.505595 0.000000 BFGS: 6730 20:08:40 -4296.505595 0.000000 BFGS: 6731 20:08:40 -4296.505595 0.000000 BFGS: 6732 20:08:40 -4296.505595 0.000000 BFGS: 6733 20:08:40 -4296.505595 0.000000 BFGS: 6734 20:08:41 -4296.505595 0.000000 Minimization converged after 6734 steps. Maximum force component: 1.2398504745830038e-08 eV/Angstrom Maximum stress component: 7.804193900581992e-10 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 = [[0.90061962 0.53081864 0.19554843] [0.90061962 0.46918136 0.69554843] [0.40061962 0.03081864 0.19554843] [0.40061962 0.96918136 0.69554843] [0.837993 0.58678544 0.0216277 ] [0.837993 0.41321456 0.5216277 ] [0.337993 0.08678544 0.0216277 ] [0.337993 0.91321456 0.5216277 ] [0.12875454 0.46226525 0.17064362] [0.12875454 0.53773475 0.67064362] [0.62875454 0.96226525 0.17064362] [0.62875454 0.03773475 0.67064362] [0.87656492 0.70027024 0.16056968] [0.87656492 0.29972976 0.66056968] [0.37656492 0.20027024 0.16056968] [0.37656492 0.79972976 0.66056968] [0.07797585 0.30023801 0.51112662] [0.07797585 0.69976199 0.01112662] [0.57797585 0.80023801 0.51112662] [0.57797585 0.19976199 0.01112662] [0.94689944 0.37431126 0.92121216] [0.94689944 0.62568874 0.42121216] [0.44689944 0.87431126 0.92121216] [0.44689944 0.12568874 0.42121216] [0.97499254 0.95027962 0.31531333] [0.97499254 0.04972038 0.81531333] [0.47499254 0.45027962 0.31531333] [0.47499254 0.54972038 0.81531333] [0.48179374 0.50211542 0.07080973] [0.48179374 0.49788458 0.57080973] [0.98179374 0.00211542 0.07080973] [0.98179374 0.99788458 0.57080973] [0.8902963 0.71312988 0.59528564] [0.8902963 0.28687012 0.09528564] [0.3902963 0.21312988 0.59528564] [0.3902963 0.78687012 0.09528564] [0.20901461 0.94107377 0.48982988] [0.20901461 0.05892623 0.98982988] [0.70901461 0.44107377 0.48982988] [0.70901461 0.55892623 0.98982988] [0.83155927 0.26112946 0.26605169] [0.83155927 0.73887054 0.76605169] [0.33155927 0.76112946 0.26605169] [0.33155927 0.23887054 0.76605169] [0.70682757 0.53485651 0.23805486] [0.70682757 0.46514349 0.73805486] [0.20682757 0.03485651 0.23805486] [0.20682757 0.96514349 0.73805486] [0.26539395 0.63321812 0.4159129 ] [0.26539395 0.36678188 0.9159129 ] [0.76539395 0.13321812 0.4159129 ] [0.76539395 0.86678188 0.9159129 ] [0.6450955 0.8063028 0.34645476] [0.6450955 0.1936972 0.84645476] [0.1450955 0.3063028 0.34645476] [0.1450955 0.6936972 0.84645476] [0.0165916 0.64183026 0.20656544] [0.0165916 0.35816974 0.70656544] [0.5165916 0.14183026 0.20656544] [0.5165916 0.85816974 0.70656544] [0.23649179 0.39120267 0.15663338] [0.23649179 0.60879733 0.65663338] [0.73649179 0.89120267 0.15663338] [0.73649179 0.10879733 0.65663338]] cellpar = Cell([[7.397606867766805, 3.6382411489007266e-15, -4.195255531173541], [1.6712886783987907e-15, 3.442033888097058, 2.585389661112274e-15], [-2.078623029059145, -2.0486695101819665e-15, 4.905608316849132]]) forces = [[ 1.73416716e-09 -6.59895540e-10 -2.77377898e-09] [ 1.73416716e-09 6.59895540e-10 -2.77377898e-09] [ 1.73416716e-09 -6.59895540e-10 -2.77377898e-09] [ 1.73416716e-09 6.59895540e-10 -2.77377898e-09] [-6.54532193e-09 -5.74487317e-09 -6.09151289e-09] [-6.54532193e-09 5.74487317e-09 -6.09151289e-09] [-6.54532193e-09 -5.74487317e-09 -6.09151289e-09] [-6.54532193e-09 5.74487317e-09 -6.09151289e-09] [ 7.13968100e-10 8.87097322e-09 -7.86943596e-10] [ 7.13968100e-10 -8.87097322e-09 -7.86943596e-10] [ 7.13968100e-10 8.87097322e-09 -7.86943596e-10] [ 7.13968100e-10 -8.87097322e-09 -7.86943596e-10] [-3.34360434e-09 4.83364884e-09 4.56390651e-09] [-3.34360434e-09 -4.83364884e-09 4.56390651e-09] [-3.34360434e-09 4.83364884e-09 4.56390651e-09] [-3.34360434e-09 -4.83364884e-09 4.56390651e-09] [ 1.63784639e-09 -4.19009524e-09 -6.56487253e-09] [ 1.63784639e-09 4.19009524e-09 -6.56487253e-09] [ 1.63784639e-09 -4.19009524e-09 -6.56487253e-09] [ 1.63784639e-09 4.19009524e-09 -6.56487253e-09] [-2.91405415e-09 -9.21487015e-09 -1.75078316e-09] [-2.91405415e-09 9.21487015e-09 -1.75078316e-09] [-2.91405415e-09 -9.21487015e-09 -1.75078316e-09] [-2.91405415e-09 9.21487015e-09 -1.75078316e-09] [-4.54399025e-09 -5.58433055e-09 -6.28102188e-10] [-4.54399025e-09 5.58433055e-09 -6.28102188e-10] [-4.54399025e-09 -5.58433055e-09 -6.28102188e-10] [-4.54399025e-09 5.58433055e-09 -6.28102188e-10] [ 4.07996251e-09 -6.92099526e-09 2.74873160e-10] [ 4.07996251e-09 6.92099526e-09 2.74873160e-10] [ 4.07996251e-09 -6.92099526e-09 2.74873160e-10] [ 4.07996251e-09 6.92099526e-09 2.74873160e-10] [ 2.07180548e-09 -1.23985047e-08 9.71073499e-09] [ 2.07180548e-09 1.23985047e-08 9.71073499e-09] [ 2.07180548e-09 -1.23985047e-08 9.71073499e-09] [ 2.07180548e-09 1.23985047e-08 9.71073499e-09] [ 1.07961575e-08 7.29946609e-09 1.15074086e-08] [ 1.07961575e-08 -7.29946609e-09 1.15074086e-08] [ 1.07961575e-08 7.29946609e-09 1.15074086e-08] [ 1.07961575e-08 -7.29946609e-09 1.15074086e-08] [-2.02251683e-09 -2.10283331e-09 -6.96799977e-09] [-2.02251683e-09 2.10283331e-09 -6.96799977e-09] [-2.02251683e-09 -2.10283331e-09 -6.96799977e-09] [-2.02251683e-09 2.10283331e-09 -6.96799977e-09] [-2.43449777e-09 1.04483460e-08 3.77787335e-09] [-2.43449777e-09 -1.04483460e-08 3.77787335e-09] [-2.43449777e-09 1.04483460e-08 3.77787335e-09] [-2.43449777e-09 -1.04483460e-08 3.77787335e-09] [-2.05793110e-09 -1.05933902e-09 9.30359167e-10] [-2.05793110e-09 1.05933902e-09 9.30359167e-10] [-2.05793110e-09 -1.05933902e-09 9.30359167e-10] [-2.05793110e-09 1.05933902e-09 9.30359167e-10] [-1.04255766e-09 -9.22325070e-09 -4.05713526e-09] [-1.04255766e-09 9.22325070e-09 -4.05713526e-09] [-1.04255766e-09 -9.22325070e-09 -4.05713526e-09] [-1.04255766e-09 9.22325070e-09 -4.05713526e-09] [ 2.15086340e-09 1.11755645e-10 2.84513808e-09] [ 2.15086340e-09 -1.11755645e-10 2.84513808e-09] [ 2.15086340e-09 1.11755645e-10 2.84513808e-09] [ 2.15086340e-09 -1.11755645e-10 2.84513808e-09] [ 1.71971851e-09 1.07371886e-09 -3.98913195e-09] [ 1.71971851e-09 -1.07371886e-09 -3.98913195e-09] [ 1.71971851e-09 1.07371886e-09 -3.98913195e-09] [ 1.71971851e-09 -1.07371886e-09 -3.98913195e-09]] stress = [-6.71005645e-10 1.73573904e-10 7.80419390e-10 -3.34706599e-25 -2.96035655e-11 3.84981478e-25] energy per atom = -67.1328999159316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0