element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A5B14C2D2_mP92_14_5e_14e_2e_2e 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', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0763', '0.72082317', '0.85794147', '144.6157', '0.14240789', '0.16129437', '0.28680157', '0.16204588', '0.8276423', '0.75222475', '0.34436474', '0.65727097', '0.81249068', '0.30400891', '0.33217953', '0.56264379', '0.29072559', '0.081543045', '0.61474637', '0.36832592', '0.59768261', '0.91763452', '0.28549229', '0.86873054', '0.70477492', '0.427551', '0.84963363', '0.96007349', '0.40855506', '0.33865701', '0.72870777', '0.34991714', '0.38238245', '0.52331203', '0.18759629', '0.39230016', '0.48399116', '0.2280826', '0.61296579', '0.65715502', '0.45917181', '0.64965826', '0.86227289', '0.18861503', '0.7696338', '0.86031947', '0.14489427', '0.94099834', '0.75363863', '0.040687397', '0.78651996', '0.59628441', '0.023652137', '0.22882645', '0.18253252', '0.20779507', '0.19058407', '0.26453624', '0.1028791', '0.049726636', '0.2472256', '0.31188425', '0.80822567', '0.81102296', '0.26033214', '0.18470001', '0.49896877', '0.23505165', '0.9548618', '0.54098355', '0.37239904', '0.11862733', '0.78697867'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.85759211 0.16129437 0.85560632] [0.83795412 0.8276423 0.40982113] [0.65563526 0.65727097 0.53187406] [0.69599109 0.33217953 0.74136512] [0.70927441 0.08154304 0.67597922] [0.63167408 0.59768261 0.4506914 ] [0.71450771 0.86873054 0.58071737] [0.572449 0.84963363 0.46747751] [0.59144494 0.33865701 0.67984729] [0.65008286 0.38238245 0.82660511] [0.81240371 0.39230016 0.70360513] [0.7719174 0.61296579 0.57092758] [0.54082819 0.64965826 0.59689892] [0.81138497 0.7696338 0.32829556] [0.85510573 0.94099834 0.39125564] [0.9593126 0.78651996 0.44440299] [0.97634786 0.22882645 0.84111962] [0.79220493 0.19058407 0.94325883] [0.8971209 0.04972664 0.8556535 ] [0.68811575 0.80822567 0.50086129] [0.73966786 0.18470001 0.76136337] [0.76494835 0.9548618 0.6940681 ] [0.62760096 0.11862733 0.58542037]] spacegroup = 14 cell = [[7.5924, 0, 0], [0, 9.4257, 0], [0.82417594738798, 0, 11.18838521404]] ========================================= Step Time Energy fmax BFGS: 0 18:43:47 -512.654822 89.1024 BFGS: 1 18:43:49 -538.263709 34.8128 BFGS: 2 18:43:50 -548.717661 30.6038 BFGS: 3 18:43:51 -549.298680 25.6166 BFGS: 4 18:43:52 -547.542547 31.6487 BFGS: 5 18:43:54 -547.850617 22.1352 BFGS: 6 18:44:00 -554.574308 15.3962 BFGS: 7 18:44:04 -557.804753 12.8472 BFGS: 8 18:44:08 -556.518937 24.1993 BFGS: 9 18:44:11 -561.847780 16.5068 BFGS: 10 18:44:14 -566.086876 12.9325 BFGS: 11 18:44:16 -570.409945 13.0615 BFGS: 12 18:44:19 -574.868141 15.9901 BFGS: 13 18:44:23 -579.559508 15.1919 BFGS: 14 18:44:26 -584.623534 11.6302 BFGS: 15 18:44:29 -583.928459 43.9681 BFGS: 16 18:44:32 -591.976970 15.9034 BFGS: 17 18:44:34 -599.703643 11.4483 BFGS: 18 18:44:37 -606.523682 12.1129 BFGS: 19 18:44:41 -613.136005 15.6696 BFGS: 20 18:44:44 -619.384150 21.6837 BFGS: 21 18:44:49 -623.294854 25.5745 BFGS: 22 18:44:52 -627.665675 26.3424 BFGS: 23 18:44:53 -628.050050 30.6629 BFGS: 24 18:44:56 -631.286901 20.2345 BFGS: 25 18:44:59 -632.793332 23.6144 BFGS: 26 18:45:02 -635.509329 23.8747 BFGS: 27 18:45:04 -638.156278 27.9234 BFGS: 28 18:45:08 -643.518638 17.5593 BFGS: 29 18:45:13 -649.824288 14.0659 BFGS: 30 18:45:17 -657.023290 15.1275 BFGS: 31 18:45:22 -664.126753 17.6991 BFGS: 32 18:45:25 -675.760365 13.0109 BFGS: 33 18:45:30 -686.238288 18.6958 BFGS: 34 18:45:33 -695.643617 23.6303 BFGS: 35 18:45:37 -705.504846 28.4174 BFGS: 36 18:45:42 -714.358250 41.2989 BFGS: 37 18:45:45 -724.371774 32.9839 BFGS: 38 18:45:50 -733.146668 25.6066 BFGS: 39 18:45:53 -746.464975 24.2291 BFGS: 40 18:45:54 -757.651140 23.0591 BFGS: 41 18:45:57 -768.772443 23.4779 BFGS: 42 18:46:02 -778.618217 27.0545 BFGS: 43 18:46:06 -787.888816 29.0398 BFGS: 44 18:46:13 -796.728045 32.9459 BFGS: 45 18:46:16 -804.359471 33.1321 BFGS: 46 18:46:21 -811.711251 31.6694 BFGS: 47 18:46:26 -818.935903 31.2432 BFGS: 48 18:46:27 -826.764979 35.8399 BFGS: 49 18:46:31 -833.830103 37.0550 BFGS: 50 18:46:37 -840.594309 37.8311 BFGS: 51 18:46:44 -847.284698 40.5771 BFGS: 52 18:46:48 -853.972785 42.6224 BFGS: 53 18:46:51 -860.601746 45.5878 BFGS: 54 18:46:57 -867.489286 48.8138 BFGS: 55 18:47:01 -874.653143 51.4581 BFGS: 56 18:47:04 -882.468078 52.6623 BFGS: 57 18:47:06 -890.741972 53.1764 BFGS: 58 18:47:12 -899.043565 51.8518 BFGS: 59 18:47:18 -906.880016 59.2587 BFGS: 60 18:47:24 -917.214702 60.2831 BFGS: 61 18:47:32 -925.572211 62.6706 BFGS: 62 18:47:35 -937.754991 65.8758 BFGS: 63 18:47:38 -949.742707 66.3048 BFGS: 64 18:47:45 -961.577287 65.6372 BFGS: 65 18:47:51 -974.172124 62.1146 BFGS: 66 18:47:57 -987.584135 58.4779 BFGS: 67 18:48:01 -998.590097 59.0207 BFGS: 68 18:48:04 -1010.220605 51.0183 BFGS: 69 18:48:06 -1020.299946 47.7830 BFGS: 70 18:48:08 -1029.867065 40.9936 BFGS: 71 18:48:09 -1039.589856 38.0683 BFGS: 72 18:48:11 -1048.907424 37.6741 BFGS: 73 18:48:12 -1059.077747 35.6984 BFGS: 74 18:48:18 -1069.380884 33.5173 BFGS: 75 18:48:20 -1079.949410 35.4379 BFGS: 76 18:48:21 -1091.016900 35.7323 BFGS: 77 18:48:24 -1101.481376 39.4331 BFGS: 78 18:48:26 -1112.047021 41.1753 BFGS: 79 18:48:30 -1123.075909 47.8483 BFGS: 80 18:48:37 -1133.725279 59.9420 BFGS: 81 18:48:43 -1144.932817 54.4899 BFGS: 82 18:48:47 -1155.365341 54.7640 BFGS: 83 18:48:48 -1164.510882 51.2656 BFGS: 84 18:48:49 -1172.984510 49.3691 BFGS: 85 18:48:51 -1180.912146 44.3194 BFGS: 86 18:48:53 -1188.323336 42.9641 BFGS: 87 18:48:55 -1197.692743 44.6228 BFGS: 88 18:48:59 -1206.976172 46.1112 BFGS: 89 18:49:02 -1216.254337 47.3892 BFGS: 90 18:49:06 -1227.224130 45.3869 BFGS: 91 18:49:09 -1243.089694 44.7988 BFGS: 92 18:49:13 -1263.568090 39.0459 BFGS: 93 18:49:18 -1277.821030 36.8843 BFGS: 94 18:49:20 -1293.259121 36.4564 BFGS: 95 18:49:24 -1305.472002 33.2927 BFGS: 96 18:49:33 -1317.992738 35.8793 BFGS: 97 18:49:39 -1329.799494 35.3584 BFGS: 98 18:49:42 -1342.255363 39.2926 BFGS: 99 18:49:44 -1355.228593 44.7918 BFGS: 100 18:49:45 -1366.248309 43.5749 BFGS: 101 18:49:47 -1375.422067 45.2125 BFGS: 102 18:49:50 -1384.633921 45.9355 BFGS: 103 18:49:52 -1393.451829 46.7658 BFGS: 104 18:49:55 -1404.577630 47.5733 BFGS: 105 18:50:00 -1418.283754 47.8291 BFGS: 106 18:50:01 -1431.136869 46.2325 BFGS: 107 18:50:07 -1445.232502 43.0950 BFGS: 108 18:50:10 -1457.019882 29.5231 BFGS: 109 18:50:12 -1467.048135 22.7942 BFGS: 110 18:50:16 -1471.029740 64.0419 BFGS: 111 18:50:17 -1476.578677 34.0296 BFGS: 112 18:50:20 -1485.252898 39.2052 BFGS: 113 18:50:22 -1492.261163 30.2537 BFGS: 114 18:50:24 -1498.193180 29.3412 BFGS: 115 18:50:26 -1504.091584 26.0620 BFGS: 116 18:50:29 -1509.736619 24.4889 BFGS: 117 18:50:32 -1515.126438 26.0751 BFGS: 118 18:50:34 -1520.907304 29.7001 BFGS: 119 18:50:37 -1526.688479 33.5249 BFGS: 120 18:50:41 -1532.430142 38.4827 BFGS: 121 18:50:47 -1537.878763 43.8634 BFGS: 122 18:50:48 -1543.014760 50.2359 BFGS: 123 18:50:52 -1548.053525 56.0783 BFGS: 124 18:50:55 -1553.069657 62.7081 BFGS: 125 18:50:56 -1558.064295 69.5577 BFGS: 126 18:50:58 -1563.152547 76.0698 BFGS: 127 18:50:59 -1568.459484 81.1366 BFGS: 128 18:51:02 -1574.116768 82.0142 BFGS: 129 18:51:04 -1579.729673 85.7316 BFGS: 130 18:51:07 -1585.664597 92.7689 BFGS: 131 18:51:09 -1591.234890 92.5801 BFGS: 132 18:51:12 -1596.807651 94.1603 BFGS: 133 18:51:19 -1602.936570 95.8764 BFGS: 134 18:51:22 -1609.381205 95.3843 BFGS: 135 18:51:22 -1615.464340 95.8801 BFGS: 136 18:51:23 -1621.194941 95.4475 BFGS: 137 18:51:27 -1626.827404 94.6262 BFGS: 138 18:51:29 -1632.117468 91.2870 BFGS: 139 18:51:33 -1638.603516 85.5318 BFGS: 140 18:51:35 -1645.552923 73.0972 BFGS: 141 18:51:37 -1652.957964 68.5206 BFGS: 142 18:51:41 -1661.131782 60.4020 BFGS: 143 18:51:46 -1669.232573 57.3295 BFGS: 144 18:51:49 -1678.729497 52.3365 BFGS: 145 18:51:51 -1688.552576 48.7288 BFGS: 146 18:51:53 -1697.327903 44.9361 BFGS: 147 18:51:54 -1706.983126 45.4768 BFGS: 148 18:51:58 -1716.510569 44.7739 BFGS: 149 18:52:01 -1727.103292 43.8222 BFGS: 150 18:52:04 -1737.222992 42.8685 BFGS: 151 18:52:07 -1747.895458 40.3274 BFGS: 152 18:52:10 -1758.634893 39.8866 BFGS: 153 18:52:14 -1767.470439 45.4604 BFGS: 154 18:52:16 -1775.896397 48.8029 BFGS: 155 18:52:21 -1783.188340 35.9088 BFGS: 156 18:52:24 -1794.066213 32.4457 BFGS: 157 18:52:26 -1802.917930 36.1705 BFGS: 158 18:52:27 -1810.329108 40.6026 BFGS: 159 18:52:29 -1816.607740 36.1592 BFGS: 160 18:52:30 -1822.727754 36.1038 BFGS: 161 18:52:35 -1828.166595 31.3171 BFGS: 162 18:52:38 -1833.929004 24.8754 BFGS: 163 18:52:43 -1838.993566 20.0278 BFGS: 164 18:52:48 -1843.827914 27.9501 BFGS: 165 18:52:50 -1848.808245 29.5620 BFGS: 166 18:52:53 -1854.005407 34.0026 BFGS: 167 18:52:57 -1858.808370 35.0750 BFGS: 168 18:53:00 -1863.581325 32.0533 BFGS: 169 18:53:03 -1868.858355 31.2389 BFGS: 170 18:53:06 -1873.729280 27.4014 BFGS: 171 18:53:08 -1878.323503 23.5687 BFGS: 172 18:53:08 -1882.347046 21.4303 BFGS: 173 18:53:10 -1885.947697 21.1921 BFGS: 174 18:53:12 -1889.189698 21.1361 BFGS: 175 18:53:16 -1891.972397 20.2497 BFGS: 176 18:53:18 -1894.445672 19.3190 BFGS: 177 18:53:23 -1896.404055 18.9467 BFGS: 178 18:53:29 -1898.398273 17.7696 BFGS: 179 18:53:33 -1900.034989 16.5056 BFGS: 180 18:53:39 -1901.670317 15.6494 BFGS: 181 18:53:40 -1903.210170 14.4594 BFGS: 182 18:53:47 -1904.721829 14.0548 BFGS: 183 18:53:51 -1906.210793 14.1819 BFGS: 184 18:53:54 -1907.697398 14.4780 BFGS: 185 18:53:56 -1909.189870 14.8828 BFGS: 186 18:53:58 -1910.696516 15.7953 BFGS: 187 18:54:04 -1912.167191 17.5885 BFGS: 188 18:54:07 -1913.538391 19.3131 BFGS: 189 18:54:09 -1914.782776 20.7827 BFGS: 190 18:54:13 -1915.959672 22.1344 BFGS: 191 18:54:15 -1917.110490 23.1944 BFGS: 192 18:54:17 -1918.295525 24.1727 BFGS: 193 18:54:18 -1919.587397 24.9690 BFGS: 194 18:54:20 -1921.056108 25.6703 BFGS: 195 18:54:22 -1922.858121 26.3507 BFGS: 196 18:54:23 -1924.830495 26.9869 BFGS: 197 18:54:26 -1926.789516 27.5795 BFGS: 198 18:54:28 -1928.638202 27.4225 BFGS: 199 18:54:32 -1930.604993 25.6057 BFGS: 200 18:54:33 -1932.449453 23.8058 BFGS: 201 18:54:34 -1934.771527 22.1700 BFGS: 202 18:54:35 -1937.087009 21.0447 BFGS: 203 18:54:40 -1939.798068 21.4317 BFGS: 204 18:54:43 -1942.789657 19.6868 BFGS: 205 18:54:44 -1945.806450 20.5670 BFGS: 206 18:54:47 -1948.639506 20.0820 BFGS: 207 18:54:49 -1951.562255 18.2341 BFGS: 208 18:54:50 -1952.393927 20.8368 BFGS: 209 18:54:53 -1953.518014 24.3906 BFGS: 210 18:54:54 -1954.521857 19.3894 BFGS: 211 18:54:54 -1955.937717 19.6521 BFGS: 212 18:54:55 -1956.791453 14.8151 BFGS: 213 18:54:56 -1957.908374 16.9067 BFGS: 214 18:54:58 -1958.993267 17.7540 BFGS: 215 18:55:02 -1960.046051 18.1853 BFGS: 216 18:55:03 -1961.124852 18.0560 BFGS: 217 18:55:03 -1962.195765 17.7577 BFGS: 218 18:55:05 -1963.299875 17.1700 BFGS: 219 18:55:07 -1964.413746 16.5768 BFGS: 220 18:55:08 -1965.566668 16.1954 BFGS: 221 18:55:09 -1966.724889 16.4293 BFGS: 222 18:55:09 -1967.913917 16.6211 BFGS: 223 18:55:10 -1969.096229 16.5279 BFGS: 224 18:55:12 -1970.299665 16.4100 BFGS: 225 18:55:15 -1971.479221 16.0925 BFGS: 226 18:55:18 -1972.674294 15.7463 BFGS: 227 18:55:20 -1973.826157 15.2729 BFGS: 228 18:55:24 -1974.999722 15.2559 BFGS: 229 18:55:27 -1976.107617 15.2387 BFGS: 230 18:55:30 -1977.249255 15.2006 BFGS: 231 18:55:31 -1978.314132 14.9956 BFGS: 232 18:55:32 -1979.406566 14.8088 BFGS: 233 18:55:34 -1980.437410 14.4643 BFGS: 234 18:55:39 -1981.478230 14.1470 BFGS: 235 18:55:41 -1982.472304 13.7150 BFGS: 236 18:55:45 -1983.466397 13.6630 BFGS: 237 18:55:46 -1984.417430 13.8068 BFGS: 238 18:55:49 -1985.365478 14.0202 BFGS: 239 18:55:52 -1986.271093 14.0207 BFGS: 240 18:55:55 -1987.172724 14.1192 BFGS: 241 18:55:58 -1988.034188 14.0134 BFGS: 242 18:56:00 -1988.889592 14.0113 BFGS: 243 18:56:01 -1989.711090 13.8471 BFGS: 244 18:56:03 -1990.524048 13.7386 BFGS: 245 18:56:04 -1991.311811 13.5448 BFGS: 246 18:56:05 -1992.086996 13.3559 BFGS: 247 18:56:07 -1992.844899 13.1519 BFGS: 248 18:56:09 -1993.586948 12.8955 BFGS: 249 18:56:10 -1994.319396 12.7024 BFGS: 250 18:56:11 -1995.031139 12.3897 BFGS: 251 18:56:13 -1995.741129 12.2290 BFGS: 252 18:56:16 -1996.425963 11.8714 BFGS: 253 18:56:21 -1997.114043 11.7122 BFGS: 254 18:56:24 -1997.776997 11.3723 BFGS: 255 18:56:26 -1998.442905 11.1676 BFGS: 256 18:56:28 -1999.087552 11.1133 BFGS: 257 18:56:29 -1999.732920 11.0405 BFGS: 258 18:56:31 -2000.362173 11.0368 BFGS: 259 18:56:32 -2000.989804 10.9201 BFGS: 260 18:56:33 -2001.603999 10.8860 BFGS: 261 18:56:35 -2002.214942 10.7343 BFGS: 262 18:56:36 -2002.814054 10.6586 BFGS: 263 18:56:38 -2003.408328 10.4957 BFGS: 264 18:56:38 -2003.993135 10.3506 BFGS: 265 18:56:40 -2004.569357 10.2145 BFGS: 266 18:56:41 -2005.139239 9.9600 BFGS: 267 18:56:42 -2005.695902 9.8792 BFGS: 268 18:56:43 -2006.248414 9.5277 BFGS: 269 18:56:45 -2006.785018 9.4530 BFGS: 270 18:56:46 -2007.316351 9.0894 BFGS: 271 18:56:48 -2007.832698 8.9485 BFGS: 272 18:56:50 -2008.338831 8.8055 BFGS: 273 18:56:52 -2008.832278 8.7861 BFGS: 274 18:56:53 -2009.309460 8.7680 BFGS: 275 18:56:56 -2009.777307 8.6837 BFGS: 276 18:56:58 -2010.220809 8.6246 BFGS: 277 18:57:00 -2010.661257 8.4662 BFGS: 278 18:57:02 -2011.067949 8.3645 BFGS: 279 18:57:05 -2011.480219 8.1230 BFGS: 280 18:57:06 -2011.855722 7.9375 BFGS: 281 18:57:08 -2012.244679 7.5924 BFGS: 282 18:57:13 -2012.607466 7.2234 BFGS: 283 18:57:17 -2012.997951 7.1684 BFGS: 284 18:57:19 -2013.393887 8.1812 BFGS: 285 18:57:21 -2013.868459 8.2697 BFGS: 286 18:57:24 -2014.429757 9.3936 BFGS: 287 18:57:25 -2015.140621 9.8341 BFGS: 288 18:57:26 -2015.707913 11.0884 BFGS: 289 18:57:28 -2016.402173 10.0759 BFGS: 290 18:57:32 -2017.169926 8.8671 BFGS: 291 18:57:33 -2018.232924 8.8907 BFGS: 292 18:57:34 -2018.911160 8.7108 BFGS: 293 18:57:37 -2019.509848 10.5944 BFGS: 294 18:57:38 -2020.086099 11.0450 BFGS: 295 18:57:39 -2020.655692 12.7123 BFGS: 296 18:57:41 -2021.285120 13.8870 BFGS: 297 18:57:44 -2021.907759 11.9728 BFGS: 298 18:57:47 -2022.332041 11.1384 BFGS: 299 18:57:48 -2023.075594 10.1044 BFGS: 300 18:57:49 -2023.859381 9.1549 BFGS: 301 18:57:51 -2024.549253 7.4851 BFGS: 302 18:57:54 -2025.129623 7.1600 BFGS: 303 18:57:56 -2025.609887 7.4577 BFGS: 304 18:57:58 -2026.075572 6.8094 BFGS: 305 18:58:00 -2026.254022 6.8533 BFGS: 306 18:58:02 -2026.508991 5.5868 BFGS: 307 18:58:03 -2026.664842 4.8964 BFGS: 308 18:58:04 -2026.792305 4.3249 BFGS: 309 18:58:05 -2026.900940 3.5790 BFGS: 310 18:58:05 -2026.999018 3.1553 BFGS: 311 18:58:06 -2027.091802 2.6733 BFGS: 312 18:58:07 -2027.126003 2.3319 BFGS: 313 18:58:08 -2027.146603 1.8002 BFGS: 314 18:58:09 -2027.163538 1.9263 BFGS: 315 18:58:11 -2027.184437 1.8896 BFGS: 316 18:58:12 -2027.218033 1.8847 BFGS: 317 18:58:12 -2027.233498 1.8964 BFGS: 318 18:58:14 -2027.247959 1.6444 BFGS: 319 18:58:15 -2027.262060 1.7670 BFGS: 320 18:58:16 -2027.281850 1.7526 BFGS: 321 18:58:18 -2027.304464 1.9945 BFGS: 322 18:58:23 -2027.326393 1.8843 BFGS: 323 18:58:28 -2027.349473 1.7467 BFGS: 324 18:58:31 -2027.368797 1.8821 BFGS: 325 18:58:33 -2027.381861 1.9519 BFGS: 326 18:58:35 -2027.389237 1.9101 BFGS: 327 18:58:38 -2027.395702 1.7129 BFGS: 328 18:58:40 -2027.403792 1.7158 BFGS: 329 18:58:43 -2027.417939 1.7224 BFGS: 330 18:58:44 -2027.432251 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-3547.743627 6.8745 BFGS: 3343 20:39:57 -3547.976440 6.3751 BFGS: 3344 20:39:59 -3548.226598 6.8104 BFGS: 3345 20:39:59 -3548.470097 4.5591 BFGS: 3346 20:40:00 -3548.727767 4.3712 BFGS: 3347 20:40:02 -3549.058102 5.3188 BFGS: 3348 20:40:03 -3549.145761 17.7482 BFGS: 3349 20:40:03 -3549.514794 13.4926 BFGS: 3350 20:40:04 -3549.819514 11.9478 BFGS: 3351 20:40:07 -3550.096137 10.7190 BFGS: 3352 20:40:08 -3550.359440 10.0325 BFGS: 3353 20:40:09 -3550.609322 9.3507 BFGS: 3354 20:40:10 -3550.850088 9.2743 BFGS: 3355 20:40:11 -3551.079796 9.2750 BFGS: 3356 20:40:12 -3551.301385 9.1476 BFGS: 3357 20:40:12 -3551.513521 9.0571 BFGS: 3358 20:40:14 -3551.718004 8.9002 BFGS: 3359 20:40:15 -3551.915283 8.7672 BFGS: 3360 20:40:16 -3552.105127 8.5947 BFGS: 3361 20:40:18 -3552.289292 8.4167 BFGS: 3362 20:40:20 -3552.466587 8.2660 BFGS: 3363 20:40:22 -3552.639805 8.0694 BFGS: 3364 20:40:23 -3552.807118 7.9402 BFGS: 3365 20:40:24 -3552.971164 7.7313 BFGS: 3366 20:40:25 -3553.129717 7.6101 BFGS: 3367 20:40:27 -3553.285802 7.4274 BFGS: 3368 20:40:29 -3553.437006 7.3005 BFGS: 3369 20:40:32 -3553.585850 7.1199 BFGS: 3370 20:40:33 -3553.730627 7.0354 BFGS: 3371 20:40:33 -3553.873417 6.8353 BFGS: 3372 20:40:34 -3554.012427 6.7783 BFGS: 3373 20:40:36 -3554.149590 6.5875 BFGS: 3374 20:40:37 -3554.283084 6.5491 BFGS: 3375 20:40:38 -3554.414734 6.3580 BFGS: 3376 20:40:39 -3554.541623 6.3337 BFGS: 3377 20:40:40 -3554.666603 6.2555 BFGS: 3378 20:40:41 -3554.787032 6.2133 BFGS: 3379 20:40:43 -3554.904688 6.1978 BFGS: 3380 20:40:44 -3555.017674 6.1486 BFGS: 3381 20:40:46 -3555.127517 6.1300 BFGS: 3382 20:40:48 -3555.232422 6.0718 BFGS: 3383 20:40:50 -3555.333550 6.0479 BFGS: 3384 20:40:51 -3555.429609 5.9840 BFGS: 3385 20:40:53 -3555.521473 5.9508 BFGS: 3386 20:40:55 -3555.608251 5.8851 BFGS: 3387 20:40:56 -3555.690561 5.8454 BFGS: 3388 20:40:57 -3555.767520 5.7724 BFGS: 3389 20:40:59 -3555.839889 5.7250 BFGS: 3390 20:40:59 -3555.906997 5.6479 BFGS: 3391 20:41:01 -3555.969475 5.5973 BFGS: 3392 20:41:03 -3556.026828 5.5836 BFGS: 3393 20:41:04 -3556.079762 5.5985 BFGS: 3394 20:41:06 -3556.127508 5.6616 BFGS: 3395 20:41:08 -3556.171192 5.6666 BFGS: 3396 20:41:09 -3556.209956 5.7271 BFGS: 3397 20:41:13 -3556.245021 5.7343 BFGS: 3398 20:41:15 -3556.275636 5.7818 BFGS: 3399 20:41:16 -3556.303212 5.7991 BFGS: 3400 20:41:17 -3556.327204 5.8171 BFGS: 3401 20:41:21 -3556.350244 5.8647 BFGS: 3402 20:41:24 -3556.372645 5.8492 BFGS: 3403 20:41:27 -3556.397958 5.8641 BFGS: 3404 20:41:29 -3556.429529 5.8188 BFGS: 3405 20:41:31 -3556.448272 5.7428 BFGS: 3406 20:41:33 -3556.462657 5.7179 BFGS: 3407 20:41:34 -3556.476314 5.6005 BFGS: 3408 20:41:35 -3556.503562 5.5343 BFGS: 3409 20:41:36 -3556.531598 5.4297 BFGS: 3410 20:41:37 -3556.562178 5.4414 BFGS: 3411 20:41:39 -3556.608578 5.3854 BFGS: 3412 20:41:41 -3556.679172 5.3837 BFGS: 3413 20:41:43 -3556.781135 5.2522 BFGS: 3414 20:41:43 -3556.923343 5.1853 BFGS: 3415 20:41:46 -3557.109136 4.9087 BFGS: 3416 20:41:47 -3557.349880 5.1542 BFGS: 3417 20:41:49 -3557.637911 6.0900 BFGS: 3418 20:41:50 -3558.002938 6.9448 BFGS: 3419 20:41:51 -3558.414946 7.9327 BFGS: 3420 20:41:52 -3558.909615 8.8301 BFGS: 3421 20:41:52 -3559.444190 9.2276 BFGS: 3422 20:41:53 -3560.043964 9.8067 BFGS: 3423 20:41:53 -3560.691683 8.9284 BFGS: 3424 20:41:54 -3561.295065 8.7130 BFGS: 3425 20:41:56 -3561.875623 7.5334 BFGS: 3426 20:41:57 -3562.221070 7.9176 BFGS: 3427 20:41:58 -3562.488045 7.6447 BFGS: 3428 20:41:59 -3562.690924 6.9101 BFGS: 3429 20:42:01 -3562.856894 5.9190 BFGS: 3430 20:42:04 -3562.990114 4.0310 BFGS: 3431 20:42:05 -3563.075864 2.6523 BFGS: 3432 20:42:07 -3563.101736 2.2211 BFGS: 3433 20:42:11 -3563.145277 2.2873 BFGS: 3434 20:42:12 -3563.163859 1.9617 BFGS: 3435 20:42:13 -3563.173932 1.9218 BFGS: 3436 20:42:17 -3563.181067 2.3373 BFGS: 3437 20:42:19 -3563.188234 2.2420 BFGS: 3438 20:42:22 -3563.193291 2.3158 BFGS: 3439 20:42:23 -3563.196774 2.2031 BFGS: 3440 20:42:24 -3563.198591 2.1993 BFGS: 3441 20:42:26 -3563.199724 2.2468 BFGS: 3442 20:42:27 -3563.200670 2.1620 BFGS: 3443 20:42:29 -3563.202081 2.1442 BFGS: 3444 20:42:31 -3563.204397 2.3497 BFGS: 3445 20:42:32 -3563.208519 2.7353 BFGS: 3446 20:42:34 -3563.217973 3.2407 BFGS: 3447 20:42:35 -3563.239537 3.8274 BFGS: 3448 20:42:37 -3563.288272 4.6690 BFGS: 3449 20:42:38 -3563.387325 4.8945 BFGS: 3450 20:42:39 -3563.551284 4.9049 BFGS: 3451 20:42:41 -3563.754209 2.6775 BFGS: 3452 20:42:43 -3563.930683 3.7010 BFGS: 3453 20:42:44 -3564.039278 3.7761 BFGS: 3454 20:42:45 -3564.097103 2.3587 BFGS: 3455 20:42:46 -3564.133007 0.9142 BFGS: 3456 20:42:49 -3564.146493 0.5601 BFGS: 3457 20:42:50 -3564.149717 0.3546 BFGS: 3458 20:42:51 -3564.150706 0.3160 BFGS: 3459 20:42:52 -3564.151038 0.2680 BFGS: 3460 20:42:52 -3564.151145 0.2646 BFGS: 3461 20:42:54 -3564.151181 0.2585 BFGS: 3462 20:42:58 -3564.151202 0.2562 BFGS: 3463 20:43:00 -3564.151215 0.2519 BFGS: 3464 20:43:02 -3564.151222 0.2522 BFGS: 3465 20:43:03 -3564.151226 0.2525 BFGS: 3466 20:43:05 -3564.151229 0.2532 BFGS: 3467 20:43:07 -3564.151234 0.2542 BFGS: 3468 20:43:07 -3564.151241 0.2548 BFGS: 3469 20:43:09 -3564.151250 0.2594 BFGS: 3470 20:43:10 -3564.151272 0.2564 BFGS: 3471 20:43:11 -3564.151327 0.2473 BFGS: 3472 20:43:13 -3564.151455 0.2330 BFGS: 3473 20:43:14 -3564.151760 0.1994 BFGS: 3474 20:43:15 -3564.152367 0.1871 BFGS: 3475 20:43:16 -3564.154378 0.2692 BFGS: 3476 20:43:18 -3564.157407 0.3429 BFGS: 3477 20:43:19 -3564.163701 0.3465 BFGS: 3478 20:43:21 -3564.169252 0.3217 BFGS: 3479 20:43:22 -3564.171136 0.1524 BFGS: 3480 20:43:24 -3564.171555 0.0419 BFGS: 3481 20:43:26 -3564.171617 0.0435 BFGS: 3482 20:43:29 -3564.171634 0.0096 BFGS: 3483 20:43:30 -3564.171638 0.0035 BFGS: 3484 20:43:31 -3564.171638 0.0016 BFGS: 3485 20:43:34 -3564.171638 0.0007 BFGS: 3486 20:43:36 -3564.171638 0.0003 BFGS: 3487 20:43:37 -3564.171638 0.0001 BFGS: 3488 20:43:38 -3564.171638 0.0000 BFGS: 3489 20:43:39 -3564.171638 0.0000 BFGS: 3490 20:43:41 -3564.171638 0.0000 BFGS: 3491 20:43:42 -3564.171638 0.0000 BFGS: 3492 20:43:44 -3564.171638 0.0000 BFGS: 3493 20:43:45 -3564.171638 0.0000 BFGS: 3494 20:43:47 -3564.171638 0.0000 BFGS: 3495 20:43:47 -3564.171638 0.0000 BFGS: 3496 20:43:49 -3564.171638 0.0000 BFGS: 3497 20:43:50 -3564.171638 0.0000 BFGS: 3498 20:43:50 -3564.171638 0.0000 BFGS: 3499 20:43:52 -3564.171638 0.0000 BFGS: 3500 20:43:53 -3564.171638 0.0000 BFGS: 3501 20:43:55 -3564.171638 0.0000 BFGS: 3502 20:43:55 -3564.171638 0.0000 Minimization converged after 3502 steps. Maximum force component: 6.1342421118788115e-09 eV/Angstrom Maximum stress component: 1.1631786667803442e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.29583211 0.84610043 0.6135574 ] [0.70416789 0.34610043 0.8864426 ] [0.70416789 0.15389957 0.3864426 ] [0.29583211 0.65389957 0.1135574 ] [0.4309778 0.83211068 0.40251795] [0.5690222 0.33211068 0.09748205] [0.5690222 0.16788932 0.59748205] [0.4309778 0.66788932 0.90251795] [0.31194347 0.13035749 0.26167836] [0.68805653 0.63035749 0.23832164] [0.68805653 0.86964251 0.73832164] [0.31194347 0.36964251 0.76167836] [0.51335323 0.88292306 0.762437 ] [0.48664677 0.38292306 0.737563 ] [0.48664677 0.11707694 0.237563 ] [0.51335323 0.61707694 0.262437 ] [0.31293506 0.65230151 0.37529017] [0.68706494 0.15230151 0.12470983] [0.68706494 0.34769849 0.62470983] [0.31293506 0.84769849 0.87529017] [0.39967237 0.15063049 0.33865058] [0.60032763 0.65063049 0.16134942] [0.60032763 0.84936951 0.66134942] [0.39967237 0.34936951 0.83865058] [0.53593774 0.22122362 0.40777332] [0.46406226 0.72122362 0.09222668] [0.46406226 0.77877638 0.59222668] [0.53593774 0.27877638 0.90777332] [0.40465565 0.33904333 0.29368006] [0.59534435 0.83904333 0.20631994] [0.59534435 0.66095667 0.70631994] [0.40465565 0.16095667 0.79368006] [0.48847263 0.9735984 0.555658 ] [0.51152737 0.4735984 0.944342 ] [0.51152737 0.0264016 0.444342 ] [0.48847263 0.5264016 0.055658 ] [0.432377 0.97878621 0.79939894] [0.567623 0.47878621 0.70060106] [0.567623 0.02121379 0.20060106] [0.432377 0.52121379 0.29939894] [0.38454275 0.87060151 0.76148846] [0.61545725 0.37060151 0.73851154] [0.61545725 0.12939849 0.23851154] [0.38454275 0.62939849 0.26148846] [0.29371025 0.98943607 0.43225152] [0.70628975 0.48943607 0.06774848] [0.70628975 0.01056393 0.56774848] [0.29371025 0.51056393 0.93225152] [0.37236955 0.32158605 0.38048114] [0.62763045 0.82158605 0.11951886] [0.62763045 0.67841395 0.61951886] [0.37236955 0.17841395 0.88048114] [0.38010766 0.13478147 0.43778984] [0.61989234 0.63478147 0.06221016] [0.61989234 0.86521853 0.56221016] [0.38010766 0.36521853 0.93778984] [0.36267123 0.82490334 0.2458078 ] [0.63732877 0.32490334 0.2541922 ] [0.63732877 0.17509666 0.7541922 ] [0.36267123 0.67509666 0.7458078 ] [0.34843729 0.97030799 0.46258031] [0.65156271 0.47030799 0.03741969] [0.65156271 0.02969201 0.53741969] [0.34843729 0.52969201 0.96258031] [0.35894173 0.05777724 0.76265164] [0.64105827 0.55777724 0.73734836] [0.64105827 0.94222276 0.23734836] [0.35894173 0.44222276 0.26265164] [0.39237414 0.99238985 0.85773387] [0.60762586 0.49238985 0.64226613] [0.60762586 0.00761015 0.14226613] [0.39237414 0.50761015 0.35773387] [0.39679464 0.33669501 0.72447187] [0.60320536 0.83669501 0.77552813] [0.60320536 0.66330499 0.27552813] [0.39679464 0.16330499 0.22447187] [0.45895127 0.32865403 0.45853503] [0.54104873 0.82865403 0.04146497] [0.54104873 0.67134597 0.54146497] [0.45895127 0.17134597 0.95853503] [0.40842348 0.04898104 0.62012758] [0.59157652 0.54898104 0.87987242] [0.59157652 0.95101896 0.37987242] [0.40842348 0.45101896 0.12012758] [0.31719841 0.27384134 0.51337721] [0.68280159 0.77384134 0.98662279] [0.68280159 0.72615866 0.48662279] [0.31719841 0.22615866 0.01337721] [0.39427356 0.5812441 0.59913015] [0.60572644 0.0812441 0.90086985] [0.60572644 0.4187559 0.40086985] [0.39427356 0.9187559 0.09913015]] cellpar = Cell([[11.336689339076411, -8.067535505229673e-17, -1.374324543075896], [2.776071035915725e-17, 2.8045570607986745, -2.6154666231373103e-18], [-0.14351317574353029, -2.9969615010552642e-18, 5.352177409857394]]) forces = [[-5.10900002e-10 5.05365125e-11 -1.43998346e-09] [ 5.10900002e-10 5.05365125e-11 1.43998346e-09] [ 5.10900002e-10 -5.05365125e-11 1.43998346e-09] [-5.10900002e-10 -5.05365125e-11 -1.43998346e-09] [-2.05462532e-10 -1.92250970e-09 -3.58875617e-09] [ 2.05462532e-10 -1.92250970e-09 3.58875617e-09] [ 2.05462532e-10 1.92250970e-09 3.58875617e-09] [-2.05462532e-10 1.92250970e-09 -3.58875617e-09] [-3.54196877e-10 -8.18628131e-10 1.49100787e-09] [ 3.54196877e-10 -8.18628131e-10 -1.49100787e-09] [ 3.54196877e-10 8.18628131e-10 -1.49100787e-09] [-3.54196877e-10 8.18628131e-10 1.49100787e-09] [ 1.29128179e-09 -2.04458665e-09 1.56255907e-09] [-1.29128179e-09 -2.04458665e-09 -1.56255907e-09] [-1.29128179e-09 2.04458665e-09 -1.56255907e-09] [ 1.29128179e-09 2.04458665e-09 1.56255907e-09] [ 1.04530278e-09 2.05298767e-09 -9.06655003e-12] [-1.04530278e-09 2.05298767e-09 9.06655003e-12] [-1.04530278e-09 -2.05298767e-09 9.06655003e-12] [ 1.04530278e-09 -2.05298767e-09 -9.06655003e-12] [-1.76561597e-09 -4.28776553e-09 1.56127663e-09] [ 1.76561597e-09 -4.28776553e-09 -1.56127663e-09] [ 1.76561597e-09 4.28776553e-09 -1.56127663e-09] [-1.76561597e-09 4.28776553e-09 1.56127663e-09] [-1.88136547e-09 1.95149325e-09 2.72740302e-10] [ 1.88136547e-09 1.95149325e-09 -2.72740302e-10] [ 1.88136547e-09 -1.95149325e-09 -2.72740302e-10] [-1.88136547e-09 -1.95149325e-09 2.72740302e-10] [ 1.29685564e-09 1.46545535e-09 4.46773992e-09] [-1.29685564e-09 1.46545535e-09 -4.46773992e-09] [-1.29685564e-09 -1.46545535e-09 -4.46773992e-09] [ 1.29685564e-09 -1.46545535e-09 4.46773992e-09] [ 7.97056292e-10 -1.26962399e-10 -9.55937930e-10] [-7.97056292e-10 -1.26962399e-10 9.55937930e-10] [-7.97056292e-10 1.26962399e-10 9.55937930e-10] [ 7.97056292e-10 1.26962399e-10 -9.55937930e-10] [-1.53635488e-09 -2.51396310e-09 -4.94208650e-11] [ 1.53635488e-09 -2.51396310e-09 4.94208650e-11] [ 1.53635488e-09 2.51396310e-09 4.94208650e-11] [-1.53635488e-09 2.51396310e-09 -4.94208650e-11] [-1.54624020e-10 -1.63899854e-09 4.87270411e-10] [ 1.54624020e-10 -1.63899854e-09 -4.87270411e-10] [ 1.54624020e-10 1.63899854e-09 -4.87270411e-10] [-1.54624020e-10 1.63899854e-09 4.87270411e-10] [-1.20102486e-09 -3.80442589e-10 -9.16099156e-11] [ 1.20102486e-09 -3.80442589e-10 9.16099156e-11] [ 1.20102486e-09 3.80442589e-10 9.16099156e-11] [-1.20102486e-09 3.80442589e-10 -9.16099156e-11] [ 3.28735959e-09 2.52105317e-09 2.11285361e-09] [-3.28735959e-09 2.52105317e-09 -2.11285361e-09] [-3.28735959e-09 -2.52105317e-09 -2.11285361e-09] [ 3.28735959e-09 -2.52105317e-09 2.11285361e-09] [ 9.56799700e-10 9.11338421e-10 -1.69332373e-09] [-9.56799700e-10 9.11338421e-10 1.69332373e-09] [-9.56799700e-10 -9.11338421e-10 1.69332373e-09] [ 9.56799700e-10 -9.11338421e-10 -1.69332373e-09] [ 4.76088968e-10 -3.07434352e-10 5.08072665e-10] [-4.76088968e-10 -3.07434352e-10 -5.08072665e-10] [-4.76088968e-10 3.07434352e-10 -5.08072665e-10] [ 4.76088968e-10 3.07434352e-10 5.08072665e-10] [ 7.00257265e-11 -2.23614163e-09 -4.74421674e-10] [-7.00257265e-11 -2.23614163e-09 4.74421674e-10] [-7.00257265e-11 2.23614163e-09 4.74421674e-10] [ 7.00257265e-11 2.23614163e-09 -4.74421674e-10] [-7.33388613e-10 1.02252451e-09 2.86725360e-09] [ 7.33388613e-10 1.02252451e-09 -2.86725360e-09] [ 7.33388613e-10 -1.02252451e-09 -2.86725360e-09] [-7.33388613e-10 -1.02252451e-09 2.86725360e-09] [ 2.10669656e-10 1.43171348e-09 -2.68876463e-09] [-2.10669656e-10 1.43171348e-09 2.68876463e-09] [-2.10669656e-10 -1.43171348e-09 2.68876463e-09] [ 2.10669656e-10 -1.43171348e-09 -2.68876463e-09] [ 3.94561346e-10 2.89016938e-09 4.10374162e-10] [-3.94561346e-10 2.89016938e-09 -4.10374162e-10] [-3.94561346e-10 -2.89016938e-09 -4.10374162e-10] [ 3.94561346e-10 -2.89016938e-09 4.10374162e-10] [-4.26807495e-09 -6.13424211e-09 -3.68600242e-09] [ 4.26807495e-09 -6.13424211e-09 3.68600242e-09] [ 4.26807495e-09 6.13424211e-09 3.68600242e-09] [-4.26807495e-09 6.13424211e-09 -3.68600242e-09] [-2.90690630e-10 -5.84886599e-11 -2.73079657e-09] [ 2.90690630e-10 -5.84886599e-11 2.73079657e-09] [ 2.90690630e-10 5.84886599e-11 2.73079657e-09] [-2.90690630e-10 5.84886599e-11 -2.73079657e-09] [-6.53897969e-11 9.36422320e-10 -1.07403974e-09] [ 6.53897969e-11 9.36422320e-10 1.07403974e-09] [ 6.53897969e-11 -9.36422320e-10 1.07403974e-09] [-6.53897969e-11 -9.36422320e-10 -1.07403974e-09] [ 5.29460567e-10 3.82378020e-10 1.15633374e-09] [-5.29460567e-10 3.82378020e-10 -1.15633374e-09] [-5.29460567e-10 -3.82378020e-10 -1.15633374e-09] [ 5.29460567e-10 -3.82378020e-10 1.15633374e-09]] stress = [ 1.54665553e-11 -1.16317867e-10 7.01242773e-11 2.57775666e-26 1.36844341e-11 -2.06843819e-28] energy per atom = -38.74099606929156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0