element(s): ['C', 'H', 'N'] AFLOW prototype label: AB9C9_aP38_2_i_9i_9i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7873', '0.56333572', '1.0784997', '80.1212', '111.4538', '82.4749', '0.060186757', '0.75271246', '0.38907212', '0.383824', '0.15388708', '0.071319069', '0.62230921', '0.60323601', '0.15501901', '0.63067528', '0.44234229', '0.33787966', '0.43628217', '0.57564919', '0.17663087', '0.67754545', '0.87227111', '0.34320651', '0.48457377', '0.88492292', '0.33721166', '0.16940125', '0.68922574', '0.97192822', '0.17357637', '0.43617767', '0.11554702', '0.19388716', '0.21736449', '0.9300051', '0.96037543', '0.59619614', '0.43755568', '0.2253728', '0.74517366', '0.46380895', '0.26008243', '0.93490247', '0.36885047', '0.12131467', '0.053486864', '0.23995112', '0.99388522', '0.94398584', '0.25015123', '0.29182808', '0.30866118', '0.98264514', '0.24315203', '0.51531691', '0.057891567', '0.55650912', '0.87409101', '0.27225064', '0.56202091', '0.60125571', '0.23538819'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.06018676 0.75271246 0.38907212] [0.383824 0.15388708 0.07131907] [0.62230921 0.60323601 0.15501901] [0.63067528 0.44234229 0.33787966] [0.43628217 0.57564919 0.17663087] [0.67754545 0.87227111 0.34320651] [0.48457377 0.88492292 0.33721166] [0.16940125 0.68922574 0.97192822] [0.17357637 0.43617767 0.11554702] [0.19388716 0.21736449 0.9300051 ] [0.96037543 0.59619614 0.43755568] [0.2253728 0.74517366 0.46380895] [0.26008243 0.93490247 0.36885047] [0.12131467 0.05348686 0.23995112] [0.99388522 0.94398584 0.25015123] [0.29182808 0.30866118 0.98264514] [0.24315203 0.51531691 0.05789157] [0.55650912 0.87409101 0.27225064] [0.56202091 0.60125571 0.23538819]] spacegroup = 2 cell = [[8.7873, 0, 0], [0.64828071416986, 4.9075668264055, 0], [-3.4662575965111, 2.0979460020578, 8.567327778081]] ========================================= Step Time Energy fmax BFGS: 0 11:33:27 -274.625989 142.9677 BFGS: 1 11:33:27 -291.808498 52.9698 BFGS: 2 11:33:27 -302.402613 36.0617 BFGS: 3 11:33:27 -304.312625 35.4669 BFGS: 4 11:33:27 -298.885234 94.8585 BFGS: 5 11:33:27 -298.263019 56.0544 BFGS: 6 11:33:27 -306.982699 22.4142 BFGS: 7 11:33:27 -308.207879 38.5938 BFGS: 8 11:33:27 -306.987440 22.7523 BFGS: 9 11:33:28 -309.932594 31.7939 BFGS: 10 11:33:28 -314.181637 16.8843 BFGS: 11 11:33:29 -316.668945 23.7342 BFGS: 12 11:33:29 -318.440455 32.7655 BFGS: 13 11:33:29 -321.202086 38.4794 BFGS: 14 11:33:29 -326.078294 20.0750 BFGS: 15 11:33:29 -331.259981 17.8536 BFGS: 16 11:33:30 -335.254746 19.5595 BFGS: 17 11:33:30 -338.321756 20.8997 BFGS: 18 11:33:31 -341.116156 20.9170 BFGS: 19 11:33:31 -343.816901 20.9673 BFGS: 20 11:33:31 -346.366233 25.1578 BFGS: 21 11:33:31 -349.119008 25.5341 BFGS: 22 11:33:31 -352.095812 31.1311 BFGS: 23 11:33:32 -355.252732 33.8944 BFGS: 24 11:33:32 -358.426998 36.6548 BFGS: 25 11:33:32 -361.733950 38.5355 BFGS: 26 11:33:32 -364.935817 41.1279 BFGS: 27 11:33:33 -368.335140 47.5642 BFGS: 28 11:33:33 -371.685217 54.7211 BFGS: 29 11:33:34 -374.956268 75.1484 BFGS: 30 11:33:34 -378.407227 86.0123 BFGS: 31 11:33:35 -381.583827 104.6936 BFGS: 32 11:33:35 -385.193994 100.9786 BFGS: 33 11:33:35 -390.489450 81.2607 BFGS: 34 11:33:35 -394.961928 57.8992 BFGS: 35 11:33:35 -400.044538 48.2655 BFGS: 36 11:33:36 -404.949711 56.4224 BFGS: 37 11:33:36 -410.162503 59.7818 BFGS: 38 11:33:36 -415.303510 59.4245 BFGS: 39 11:33:37 -420.305366 63.6830 BFGS: 40 11:33:37 -425.306056 74.6570 BFGS: 41 11:33:37 -430.142431 83.1929 BFGS: 42 11:33:37 -434.784055 86.6431 BFGS: 43 11:33:38 -439.689413 86.6844 BFGS: 44 11:33:38 -444.115080 84.5846 BFGS: 45 11:33:39 -448.753950 80.3282 BFGS: 46 11:33:39 -453.483033 75.6321 BFGS: 47 11:33:40 -458.147834 68.8627 BFGS: 48 11:33:40 -462.847450 60.2418 BFGS: 49 11:33:40 -467.608534 54.6957 BFGS: 50 11:33:40 -471.968599 44.2877 BFGS: 51 11:33:40 -479.622997 43.6496 BFGS: 52 11:33:40 -486.253890 41.6807 BFGS: 53 11:33:40 -492.602179 41.0265 BFGS: 54 11:33:41 -497.448452 34.0445 BFGS: 55 11:33:41 -502.427791 31.8005 BFGS: 56 11:33:41 -506.982893 29.4722 BFGS: 57 11:33:42 -511.629927 29.1195 BFGS: 58 11:33:42 -516.054392 28.7450 BFGS: 59 11:33:42 -520.416294 28.4398 BFGS: 60 11:33:43 -524.713796 28.4334 BFGS: 61 11:33:43 -529.017059 28.6696 BFGS: 62 11:33:43 -533.280253 28.9502 BFGS: 63 11:33:43 -537.500046 29.3483 BFGS: 64 11:33:43 -541.667702 31.2123 BFGS: 65 11:33:43 -545.791141 35.3141 BFGS: 66 11:33:43 -549.895006 40.0476 BFGS: 67 11:33:44 -554.022636 44.3922 BFGS: 68 11:33:44 -558.210108 48.2954 BFGS: 69 11:33:44 -562.459008 53.5848 BFGS: 70 11:33:44 -566.829282 55.4868 BFGS: 71 11:33:45 -571.246738 59.1917 BFGS: 72 11:33:45 -575.759776 61.1548 BFGS: 73 11:33:45 -580.328311 63.8186 BFGS: 74 11:33:45 -585.179805 68.6674 BFGS: 75 11:33:46 -590.980161 69.6116 BFGS: 76 11:33:46 -596.989016 73.3435 BFGS: 77 11:33:46 -603.073703 75.5441 BFGS: 78 11:33:46 -609.130227 76.6533 BFGS: 79 11:33:47 -614.967204 68.6478 BFGS: 80 11:33:47 -620.057315 64.4115 BFGS: 81 11:33:47 -626.005876 63.2026 BFGS: 82 11:33:48 -631.721282 63.6108 BFGS: 83 11:33:48 -637.366857 62.2260 BFGS: 84 11:33:49 -642.937871 60.0401 BFGS: 85 11:33:49 -648.277537 58.1892 BFGS: 86 11:33:50 -653.673135 66.8869 BFGS: 87 11:33:50 -658.514125 79.6792 BFGS: 88 11:33:51 -662.198242 84.9037 BFGS: 89 11:33:52 -664.570739 87.7525 BFGS: 90 11:33:52 -669.606452 73.4011 BFGS: 91 11:33:53 -676.567471 71.5325 BFGS: 92 11:33:53 -682.815779 63.7047 BFGS: 93 11:33:54 -687.318805 50.9969 BFGS: 94 11:33:54 -692.952750 43.6957 BFGS: 95 11:33:55 -697.315153 38.3785 BFGS: 96 11:33:55 -701.866800 38.9967 BFGS: 97 11:33:56 -705.959236 33.6307 BFGS: 98 11:33:56 -710.244772 33.2835 BFGS: 99 11:33:57 -714.308155 33.6810 BFGS: 100 11:33:58 -718.493829 33.7014 BFGS: 101 11:33:58 -722.736451 33.8082 BFGS: 102 11:33:59 -726.604334 34.0100 BFGS: 103 11:34:00 -731.200677 33.8593 BFGS: 104 11:34:00 -735.885850 33.7551 BFGS: 105 11:34:01 -739.891088 33.8312 BFGS: 106 11:34:02 -743.253682 36.1983 BFGS: 107 11:34:02 -747.190863 35.3216 BFGS: 108 11:34:03 -751.110270 30.8279 BFGS: 109 11:34:04 -754.988981 34.8204 BFGS: 110 11:34:04 -758.329814 41.7401 BFGS: 111 11:34:05 -761.497031 32.9149 BFGS: 112 11:34:06 -764.226433 29.5397 BFGS: 113 11:34:06 -767.234237 28.6955 BFGS: 114 11:34:07 -769.515710 29.9314 BFGS: 115 11:34:07 -771.493686 30.6163 BFGS: 116 11:34:08 -773.422825 30.9375 BFGS: 117 11:34:09 -775.308490 30.9288 BFGS: 118 11:34:10 -777.221359 34.7499 BFGS: 119 11:34:10 -779.140883 38.0227 BFGS: 120 11:34:11 -781.077120 40.1063 BFGS: 121 11:34:12 -783.037561 41.2476 BFGS: 122 11:34:12 -785.038305 42.5977 BFGS: 123 11:34:13 -787.038689 44.1577 BFGS: 124 11:34:13 -789.091618 44.4723 BFGS: 125 11:34:13 -791.050798 44.1420 BFGS: 126 11:34:14 -792.889528 43.7690 BFGS: 127 11:34:14 -794.434842 47.9693 BFGS: 128 11:34:15 -796.455957 51.7723 BFGS: 129 11:34:15 -798.366917 54.0499 BFGS: 130 11:34:16 -800.351751 57.9641 BFGS: 131 11:34:17 -802.317360 59.4103 BFGS: 132 11:34:18 -804.321073 63.0858 BFGS: 133 11:34:18 -806.298741 64.0261 BFGS: 134 11:34:19 -808.300339 66.6109 BFGS: 135 11:34:19 -810.270571 67.6774 BFGS: 136 11:34:20 -812.287810 69.1717 BFGS: 137 11:34:20 -814.239962 70.1720 BFGS: 138 11:34:21 -816.289997 70.5411 BFGS: 139 11:34:21 -818.182092 71.6268 BFGS: 140 11:34:21 -820.223346 70.4046 BFGS: 141 11:34:22 -822.127502 71.7522 BFGS: 142 11:34:22 -824.048905 69.8180 BFGS: 143 11:34:22 -826.120413 70.6955 BFGS: 144 11:34:22 -827.966862 70.0841 BFGS: 145 11:34:22 -830.121468 69.1531 BFGS: 146 11:34:23 -832.217153 69.2663 BFGS: 147 11:34:23 -834.449762 67.7623 BFGS: 148 11:34:24 -836.896595 67.2079 BFGS: 149 11:34:25 -839.209622 65.7873 BFGS: 150 11:34:25 -841.758626 64.2757 BFGS: 151 11:34:26 -844.134422 62.9877 BFGS: 152 11:34:26 -846.572892 62.6531 BFGS: 153 11:34:27 -848.938622 62.0655 BFGS: 154 11:34:28 -851.442393 61.2010 BFGS: 155 11:34:28 -854.004190 59.1437 BFGS: 156 11:34:29 -856.926211 57.0914 BFGS: 157 11:34:29 -859.462278 54.9126 BFGS: 158 11:34:30 -862.162430 52.1023 BFGS: 159 11:34:31 -864.790397 50.3828 BFGS: 160 11:34:31 -867.208697 48.1493 BFGS: 161 11:34:32 -869.748548 45.8940 BFGS: 162 11:34:32 -872.114976 44.2522 BFGS: 163 11:34:33 -874.532244 42.0086 BFGS: 164 11:34:33 -876.843876 42.7748 BFGS: 165 11:34:34 -879.211649 44.9673 BFGS: 166 11:34:34 -881.519033 48.3672 BFGS: 167 11:34:35 -883.845401 51.4211 BFGS: 168 11:34:35 -886.158043 54.8402 BFGS: 169 11:34:35 -888.470918 58.2521 BFGS: 170 11:34:36 -890.774113 61.8951 BFGS: 171 11:34:36 -893.068955 65.3187 BFGS: 172 11:34:37 -895.340766 69.1226 BFGS: 173 11:34:37 -897.588098 71.9652 BFGS: 174 11:34:38 -899.789311 76.0966 BFGS: 175 11:34:39 -901.952790 76.7639 BFGS: 176 11:34:39 -904.080953 81.2832 BFGS: 177 11:34:40 -906.252739 79.6077 BFGS: 178 11:34:41 -908.466905 81.7232 BFGS: 179 11:34:41 -910.788718 79.8560 BFGS: 180 11:34:42 -913.156899 79.1078 BFGS: 181 11:34:42 -915.641273 77.4714 BFGS: 182 11:34:42 -918.119489 74.5848 BFGS: 183 11:34:43 -920.704352 72.8877 BFGS: 184 11:34:43 -923.200944 69.3052 BFGS: 185 11:34:44 -925.647224 66.3956 BFGS: 186 11:34:44 -927.951151 62.4515 BFGS: 187 11:34:45 -930.272307 58.8805 BFGS: 188 11:34:45 -932.440564 53.4195 BFGS: 189 11:34:46 -934.690290 49.5734 BFGS: 190 11:34:46 -936.882698 44.7193 BFGS: 191 11:34:47 -939.026604 41.6434 BFGS: 192 11:34:47 -941.074720 40.3562 BFGS: 193 11:34:48 -943.011826 40.2367 BFGS: 194 11:34:49 -944.850954 38.5984 BFGS: 195 11:34:49 -946.617790 38.1261 BFGS: 196 11:34:49 -948.283570 36.3419 BFGS: 197 11:34:50 -949.872543 34.8406 BFGS: 198 11:34:51 -951.384618 34.4320 BFGS: 199 11:34:52 -952.785437 34.6320 BFGS: 200 11:34:52 -954.173910 35.4115 BFGS: 201 11:34:53 -955.452287 35.4456 BFGS: 202 11:34:53 -956.738780 35.9253 BFGS: 203 11:34:53 -957.970393 36.0880 BFGS: 204 11:34:54 -959.198334 36.3835 BFGS: 205 11:34:54 -960.444045 36.4986 BFGS: 206 11:34:54 -961.754184 36.5357 BFGS: 207 11:34:55 -963.080105 36.3535 BFGS: 208 11:34:55 -964.389282 36.2257 BFGS: 209 11:34:56 -965.726467 35.6210 BFGS: 210 11:34:56 -967.029454 36.4094 BFGS: 211 11:34:57 -968.424688 36.6151 BFGS: 212 11:34:57 -969.828490 36.8001 BFGS: 213 11:34:58 -971.296230 36.4121 BFGS: 214 11:34:59 -972.827446 35.8572 BFGS: 215 11:34:59 -974.434220 35.1220 BFGS: 216 11:35:00 -976.083741 33.7830 BFGS: 217 11:35:00 -977.789890 33.0969 BFGS: 218 11:35:01 -979.474884 36.7789 BFGS: 219 11:35:01 -981.195196 39.8601 BFGS: 220 11:35:01 -982.851761 43.7288 BFGS: 221 11:35:02 -984.558358 44.3325 BFGS: 222 11:35:03 -986.223883 46.4833 BFGS: 223 11:35:03 -987.975449 45.9813 BFGS: 224 11:35:04 -989.760332 47.7997 BFGS: 225 11:35:05 -991.529817 47.8998 BFGS: 226 11:35:05 -993.287558 48.7551 BFGS: 227 11:35:06 -995.010373 49.3498 BFGS: 228 11:35:07 -996.766206 49.8968 BFGS: 229 11:35:07 -998.539005 51.7379 BFGS: 230 11:35:08 -1000.403452 52.9693 BFGS: 231 11:35:08 -1002.344246 48.4962 BFGS: 232 11:35:09 -1004.123969 49.8273 BFGS: 233 11:35:10 -1005.925050 50.2846 BFGS: 234 11:35:10 -1007.763953 51.5639 BFGS: 235 11:35:11 -1009.648245 52.7847 BFGS: 236 11:35:11 -1011.608302 54.1767 BFGS: 237 11:35:12 -1013.622503 55.6267 BFGS: 238 11:35:13 -1015.729413 56.9189 BFGS: 239 11:35:13 -1017.867304 58.1767 BFGS: 240 11:35:14 -1019.902477 59.1111 BFGS: 241 11:35:14 -1021.842948 59.8376 BFGS: 242 11:35:15 -1023.701481 60.4436 BFGS: 243 11:35:15 -1025.456705 61.0524 BFGS: 244 11:35:15 -1027.180720 61.4022 BFGS: 245 11:35:15 -1028.803369 61.5745 BFGS: 246 11:35:15 -1030.427300 61.6143 BFGS: 247 11:35:15 -1031.958502 61.6194 BFGS: 248 11:35:15 -1033.491830 61.3199 BFGS: 249 11:35:15 -1034.966592 61.2331 BFGS: 250 11:35:16 -1036.429223 60.6249 BFGS: 251 11:35:16 -1037.875672 60.0179 BFGS: 252 11:35:16 -1039.297505 59.4784 BFGS: 253 11:35:17 -1040.726494 58.8006 BFGS: 254 11:35:18 -1042.132096 58.0035 BFGS: 255 11:35:18 -1043.540442 57.3093 BFGS: 256 11:35:19 -1044.933216 56.2764 BFGS: 257 11:35:20 -1046.319390 55.4502 BFGS: 258 11:35:21 -1047.693446 54.3051 BFGS: 259 11:35:21 -1049.054341 53.3072 BFGS: 260 11:35:22 -1050.401960 52.1845 BFGS: 261 11:35:22 -1051.732895 51.2482 BFGS: 262 11:35:23 -1053.049084 50.4450 BFGS: 263 11:35:23 -1054.347020 49.6979 BFGS: 264 11:35:24 -1055.628031 48.8387 BFGS: 265 11:35:24 -1056.891339 48.2371 BFGS: 266 11:35:24 -1058.139492 47.3759 BFGS: 267 11:35:25 -1059.370904 46.8431 BFGS: 268 11:35:25 -1060.587310 46.0135 BFGS: 269 11:35:26 -1061.791412 45.4986 BFGS: 270 11:35:26 -1062.982383 44.6981 BFGS: 271 11:35:27 -1064.162254 44.8080 BFGS: 272 11:35:28 -1065.331557 44.7062 BFGS: 273 11:35:29 -1066.494873 44.7950 BFGS: 274 11:35:29 -1067.647428 44.6703 BFGS: 275 11:35:30 -1068.796352 44.7133 BFGS: 276 11:35:30 -1069.936415 44.5887 BFGS: 277 11:35:31 -1071.075124 44.5656 BFGS: 278 11:35:31 -1072.205564 44.4448 BFGS: 279 11:35:32 -1073.337148 44.3689 BFGS: 280 11:35:32 -1074.463584 44.2377 BFGS: 281 11:35:33 -1075.591681 44.1263 BFGS: 282 11:35:34 -1076.717141 43.9681 BFGS: 283 11:35:34 -1077.846094 43.8239 BFGS: 284 11:35:35 -1078.975368 43.6376 BFGS: 285 11:35:35 -1080.110022 43.4645 BFGS: 286 11:35:35 -1081.246112 43.2427 BFGS: 287 11:35:36 -1082.391392 43.0421 BFGS: 288 11:35:36 -1083.542121 42.7774 BFGS: 289 11:35:37 -1084.706328 42.5486 BFGS: 290 11:35:37 -1085.881177 42.2280 BFGS: 291 11:35:38 -1087.085761 41.9783 BFGS: 292 11:35:38 -1088.320659 41.5663 BFGS: 293 11:35:39 -1089.609510 41.2798 BFGS: 294 11:35:39 -1090.927418 40.9738 BFGS: 295 11:35:40 -1092.278318 40.4683 BFGS: 296 11:35:40 -1093.656146 39.9777 BFGS: 297 11:35:41 -1095.092343 39.2154 BFGS: 298 11:35:41 -1096.556322 38.5681 BFGS: 299 11:35:42 -1098.078803 37.7929 BFGS: 300 11:35:43 -1099.621499 36.9988 BFGS: 301 11:35:43 -1101.206233 36.2047 BFGS: 302 11:35:44 -1102.820198 35.4557 BFGS: 303 11:35:45 -1104.471843 34.5569 BFGS: 304 11:35:45 -1106.153645 33.8000 BFGS: 305 11:35:46 -1107.832665 32.9061 BFGS: 306 11:35:46 -1109.488210 33.1811 BFGS: 307 11:35:47 -1111.121079 33.1249 BFGS: 308 11:35:47 -1112.728321 33.5827 BFGS: 309 11:35:47 -1114.311902 33.3591 BFGS: 310 11:35:48 -1115.875447 33.6208 BFGS: 311 11:35:48 -1117.418613 33.2334 BFGS: 312 11:35:49 -1118.948630 33.3059 BFGS: 313 11:35:50 -1120.460670 32.8034 BFGS: 314 11:35:50 -1121.955349 32.6889 BFGS: 315 11:35:51 -1123.430613 32.1382 BFGS: 316 11:35:51 -1124.880167 31.9124 BFGS: 317 11:35:52 -1126.309382 31.3804 BFGS: 318 11:35:52 -1127.705766 31.1129 BFGS: 319 11:35:53 -1129.090756 30.6520 BFGS: 320 11:35:53 -1130.433873 30.3956 BFGS: 321 11:35:53 -1131.777522 30.0237 BFGS: 322 11:35:54 -1133.072271 29.8274 BFGS: 323 11:35:55 -1134.375212 29.5238 BFGS: 324 11:35:56 -1135.633381 29.4090 BFGS: 325 11:35:56 -1136.893231 29.1750 BFGS: 326 11:35:57 -1138.127525 29.1302 BFGS: 327 11:35:58 -1139.342560 28.9637 BFGS: 328 11:35:58 -1140.551959 28.9598 BFGS: 329 11:35:59 -1141.725626 28.8516 BFGS: 330 11:35:59 -1142.902954 28.8582 BFGS: 331 11:36:00 -1144.034665 28.7840 BFGS: 332 11:36:00 -1145.169323 28.7696 BFGS: 333 11:36:01 -1146.254815 28.7074 BFGS: 334 11:36:01 -1147.335499 28.6203 BFGS: 335 11:36:02 -1148.378360 28.5608 BFGS: 336 11:36:02 -1149.406758 28.7398 BFGS: 337 11:36:03 -1150.406673 28.8534 BFGS: 338 11:36:04 -1151.389536 28.9274 BFGS: 339 11:36:04 -1152.350074 28.9504 BFGS: 340 11:36:05 -1153.296613 28.9701 BFGS: 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BFGS: 690 11:40:15 -1589.828810 47.9942 BFGS: 691 11:40:15 -1591.017571 47.7561 BFGS: 692 11:40:16 -1592.202263 47.5032 BFGS: 693 11:40:17 -1593.389590 47.2025 BFGS: 694 11:40:18 -1594.586201 46.8451 BFGS: 695 11:40:19 -1595.770711 46.4848 BFGS: 696 11:40:20 -1596.977889 46.0359 BFGS: 697 11:40:21 -1598.153649 45.9184 BFGS: 698 11:40:22 -1599.365459 46.5746 BFGS: 699 11:40:23 -1600.530989 47.6762 BFGS: 700 11:40:23 -1601.739394 48.7354 BFGS: 701 11:40:24 -1602.898934 49.7745 BFGS: 702 11:40:25 -1604.097963 50.7320 BFGS: 703 11:40:26 -1605.252845 51.7090 BFGS: 704 11:40:27 -1606.426744 52.5835 BFGS: 705 11:40:28 -1607.578955 53.5127 BFGS: 706 11:40:28 -1608.745178 54.3031 BFGS: 707 11:40:29 -1609.891918 55.1595 BFGS: 708 11:40:31 -1611.046989 55.9035 BFGS: 709 11:40:32 -1612.187481 56.6813 BFGS: 710 11:40:32 -1613.335263 57.3936 BFGS: 711 11:40:33 -1614.467130 58.1083 BFGS: 712 11:40:34 -1615.608176 58.8013 BFGS: 713 11:40:35 -1616.727223 59.4617 BFGS: 714 11:40:36 -1617.858593 60.1357 BFGS: 715 11:40:36 -1618.968792 60.7550 BFGS: 716 11:40:37 -1620.090201 61.4065 BFGS: 717 11:40:39 -1621.191498 62.0081 BFGS: 718 11:40:39 -1622.297986 62.6355 BFGS: 719 11:40:39 -1623.393600 63.2191 BFGS: 720 11:40:41 -1624.488117 63.8220 BFGS: 721 11:40:41 -1625.574421 64.3941 BFGS: 722 11:40:42 -1626.653662 64.9759 BFGS: 723 11:40:42 -1627.729956 65.5369 BFGS: 724 11:40:44 -1628.799888 66.1057 BFGS: 725 11:40:45 -1629.864791 66.6510 BFGS: 726 11:40:46 -1630.922451 67.1984 BFGS: 727 11:40:47 -1631.976057 67.7275 BFGS: 728 11:40:48 -1633.025227 68.2565 BFGS: 729 11:40:49 -1634.067717 68.7671 BFGS: 730 11:40:50 -1635.112033 69.2795 BFGS: 731 11:40:50 -1636.145574 69.7687 BFGS: 732 11:40:51 -1637.181581 70.2586 BFGS: 733 11:40:52 -1638.206581 70.7256 BFGS: 734 11:40:54 -1639.236794 71.1939 BFGS: 735 11:40:55 -1640.255757 71.6385 BFGS: 736 11:40:55 -1641.279116 72.0822 BFGS: 737 11:40:56 -1642.294291 72.5009 BFGS: 738 11:40:57 -1643.313337 72.9141 BFGS: 739 11:40:58 -1644.325387 73.3039 BFGS: 740 11:40:59 -1645.340897 73.6781 BFGS: 741 11:41:00 -1646.352475 74.0413 BFGS: 742 11:41:00 -1647.366695 74.3789 BFGS: 743 11:41:01 -1648.378513 74.7063 BFGS: 744 11:41:02 -1649.379978 75.0120 BFGS: 745 11:41:03 -1650.395219 75.3011 BFGS: 746 11:41:04 -1651.402800 75.5452 BFGS: 747 11:41:05 -1652.422108 75.7935 BFGS: 748 11:41:07 -1653.435477 75.9790 BFGS: 749 11:41:07 -1654.456604 76.1711 BFGS: 750 11:41:08 -1655.473021 76.3047 BFGS: 751 11:41:09 -1656.495034 76.4329 BFGS: 752 11:41:10 -1657.515954 76.5069 BFGS: 753 11:41:10 -1658.539796 76.5674 BFGS: 754 11:41:11 -1659.565399 76.5785 BFGS: 755 11:41:12 -1660.593859 76.5640 BFGS: 756 11:41:14 -1661.621837 76.5001 BFGS: 757 11:41:15 -1662.656668 76.4099 BFGS: 758 11:41:15 -1663.684845 76.2518 BFGS: 759 11:41:17 -1664.726703 76.0925 BFGS: 760 11:41:18 -1665.761767 75.8250 BFGS: 761 11:41:19 -1666.812310 75.5835 BFGS: 762 11:41:19 -1667.854884 75.2036 BFGS: 763 11:41:20 -1668.911660 74.8663 BFGS: 764 11:41:21 -1669.961930 74.3811 BFGS: 765 11:41:22 -1671.025018 73.9397 BFGS: 766 11:41:23 -1672.081716 73.3539 BFGS: 767 11:41:24 -1673.152631 72.8004 BFGS: 768 11:41:25 -1674.219353 72.1002 BFGS: 769 11:41:25 -1675.300897 71.4373 BFGS: 770 11:41:26 -1676.378257 70.6212 BFGS: 771 11:41:27 -1677.466714 69.8422 BFGS: 772 11:41:28 -1678.556584 68.9557 BFGS: 773 11:41:29 -1679.657404 68.4366 BFGS: 774 11:41:31 -1680.763645 67.9063 BFGS: 775 11:41:31 -1681.880312 67.3223 BFGS: 776 11:41:32 -1683.004689 66.7080 BFGS: 777 11:41:33 -1684.141657 66.0548 BFGS: 778 11:41:33 -1685.284890 65.3421 BFGS: 779 11:41:34 -1686.443222 64.6299 BFGS: 780 11:41:35 -1687.609464 63.8213 BFGS: 781 11:41:36 -1688.791236 63.0584 BFGS: 782 11:41:38 -1689.984623 62.1534 BFGS: 783 11:41:38 -1691.193190 61.3427 BFGS: 784 11:41:39 -1692.418988 60.3379 BFGS: 785 11:41:40 -1693.658732 59.4782 BFGS: 786 11:41:41 -1694.924266 58.3873 BFGS: 787 11:41:42 -1696.202137 57.4573 BFGS: 788 11:41:43 -1697.512702 56.3058 BFGS: 789 11:41:45 -1698.838434 55.2878 BFGS: 790 11:41:45 -1700.194730 54.0914 BFGS: 791 11:41:46 -1701.577223 52.9800 BFGS: 792 11:41:47 -1702.990097 51.7394 BFGS: 793 11:41:48 -1704.431846 50.5501 BFGS: 794 11:41:49 -1705.915221 49.2624 BFGS: 795 11:41:50 -1707.421705 48.0029 BFGS: 796 11:41:51 -1708.979595 47.0584 BFGS: 797 11:41:52 -1710.560472 47.0589 BFGS: 798 11:41:53 -1712.202515 47.1190 BFGS: 799 11:41:54 -1713.874618 47.0306 BFGS: 800 11:41:55 -1715.604733 47.0060 BFGS: 801 11:41:55 -1717.374826 46.8278 BFGS: 802 11:41:56 -1719.205131 46.7192 BFGS: 803 11:41:57 -1721.077939 46.4517 BFGS: 804 11:41:58 -1723.014470 46.2572 BFGS: 805 11:41:58 -1725.001427 45.8926 BFGS: 806 11:41:58 -1727.058241 45.6309 BFGS: 807 11:42:00 -1729.172425 45.1973 BFGS: 808 11:42:01 -1731.368867 44.8640 BFGS: 809 11:42:02 -1733.645989 44.3606 BFGS: 810 11:42:04 -1735.995494 44.0080 BFGS: 811 11:42:04 -1738.513657 43.5328 BFGS: 812 11:42:05 -1741.003751 43.2206 BFGS: 813 11:42:06 -1743.236165 44.8943 BFGS: 814 11:42:07 -1745.826776 51.4307 BFGS: 815 11:42:08 -1748.469961 54.0932 BFGS: 816 11:42:09 -1751.138617 55.8422 BFGS: 817 11:42:10 -1754.024015 56.3478 BFGS: 818 11:42:12 -1756.564736 56.1700 BFGS: 819 11:42:13 -1759.353762 55.7821 BFGS: 820 11:42:13 -1761.782172 54.2673 BFGS: 821 11:42:15 -1764.265780 53.5950 BFGS: 822 11:42:16 -1766.599284 50.9083 BFGS: 823 11:42:17 -1768.768233 50.2907 BFGS: 824 11:42:17 -1770.953420 46.9667 BFGS: 825 11:42:18 -1772.852065 45.9125 BFGS: 826 11:42:18 -1774.822107 43.3803 BFGS: 827 11:42:19 -1776.600416 40.8530 BFGS: 828 11:42:20 -1778.332921 39.3768 BFGS: 829 11:42:21 -1780.014552 36.5066 BFGS: 830 11:42:22 -1781.635436 34.8517 BFGS: 831 11:42:23 -1783.274376 35.9161 BFGS: 832 11:42:24 -1784.848601 37.0275 BFGS: 833 11:42:25 -1786.349775 38.1293 BFGS: 834 11:42:27 -1787.724672 37.5235 BFGS: 835 11:42:27 -1789.262667 37.7332 BFGS: 836 11:42:28 -1790.516312 35.5051 BFGS: 837 11:42:28 -1791.807696 35.6660 BFGS: 838 11:42:29 -1793.019672 34.1719 BFGS: 839 11:42:30 -1794.026720 32.9812 BFGS: 840 11:42:31 -1794.991665 31.2453 BFGS: 841 11:42:31 -1795.846996 30.5366 BFGS: 842 11:42:32 -1796.666395 30.0640 BFGS: 843 11:42:33 -1797.421812 29.5753 BFGS: 844 11:42:34 -1798.147489 28.9166 BFGS: 845 11:42:35 -1798.835177 29.0365 BFGS: 846 11:42:35 -1799.500038 28.9670 BFGS: 847 11:42:37 -1800.141030 29.0922 BFGS: 848 11:42:38 -1800.765355 28.8202 BFGS: 849 11:42:39 -1801.371946 28.9890 BFGS: 850 11:42:39 -1801.965634 28.5400 BFGS: 851 11:42:41 -1802.542379 28.7236 BFGS: 852 11:42:42 -1803.108023 28.2232 BFGS: 853 11:42:44 -1803.658433 28.3198 BFGS: 854 11:42:44 -1804.197621 27.8903 BFGS: 855 11:42:45 -1804.722643 27.8749 BFGS: 856 11:42:46 -1805.235314 27.5245 BFGS: 857 11:42:47 -1805.734570 27.4435 BFGS: 858 11:42:48 -1806.220110 27.1495 BFGS: 859 11:42:49 -1806.692464 27.0469 BFGS: 860 11:42:50 -1807.150378 26.7953 BFGS: 861 11:42:50 -1807.595754 26.6867 BFGS: 862 11:42:52 -1808.026581 26.4786 BFGS: 863 11:42:52 -1808.445605 26.3684 BFGS: 864 11:42:53 -1808.850746 26.2070 BFGS: 865 11:42:54 -1809.244386 26.0947 BFGS: 866 11:42:55 -1809.625245 25.9797 BFGS: 867 11:42:56 -1809.996253 25.8703 BFGS: 868 11:42:57 -1810.355707 25.7942 BFGS: 869 11:42:58 -1810.706315 25.6854 BFGS: 870 11:42:59 -1811.046956 25.6362 BFGS: 871 11:43:00 -1811.380124 25.5358 BFGS: 872 11:43:02 -1811.705360 25.5014 BFGS: 873 11:43:03 -1812.025064 25.4095 BFGS: 874 11:43:04 -1812.339108 25.3857 BFGS: 875 11:43:04 -1812.649590 25.2925 BFGS: 876 11:43:05 -1812.957312 25.2766 BFGS: 877 11:43:07 -1813.264816 25.1760 BFGS: 878 11:43:08 -1813.573171 25.1532 BFGS: 879 11:43:09 -1813.885710 25.0395 BFGS: 880 11:43:10 -1814.204593 25.0009 BFGS: 881 11:43:12 -1814.534819 24.8428 BFGS: 882 11:43:12 -1814.880327 24.7783 BFGS: 883 11:43:14 -1815.249532 24.5402 BFGS: 884 11:43:14 -1815.650642 24.4473 BFGS: 885 11:43:15 -1816.105178 24.1011 BFGS: 886 11:43:16 -1816.640062 24.7811 BFGS: 887 11:43:18 -1817.353315 24.3197 BFGS: 888 11:43:19 -1818.021929 27.9360 BFGS: 889 11:43:20 -1818.831141 25.4947 BFGS: 890 11:43:22 -1819.467413 27.8689 BFGS: 891 11:43:22 -1820.131418 27.9068 BFGS: 892 11:43:23 -1820.900651 28.0356 BFGS: 893 11:43:24 -1821.830553 26.8236 BFGS: 894 11:43:25 -1823.017046 24.3129 BFGS: 895 11:43:26 -1824.533697 19.3037 BFGS: 896 11:43:27 -1825.587040 23.5739 BFGS: 897 11:43:28 -1826.224654 29.4017 BFGS: 898 11:43:29 -1826.818839 32.5584 BFGS: 899 11:43:29 -1827.382298 35.6528 BFGS: 900 11:43:30 -1827.936643 38.0496 BFGS: 901 11:43:31 -1828.475856 40.2210 BFGS: 902 11:43:32 -1829.007089 41.9683 BFGS: 903 11:43:33 -1829.527435 43.3594 BFGS: 904 11:43:34 -1830.042001 44.3167 BFGS: 905 11:43:35 -1830.549774 44.7864 BFGS: 906 11:43:36 -1831.054696 44.7092 BFGS: 907 11:43:37 -1831.558171 43.9437 BFGS: 908 11:43:38 -1832.065527 42.4157 BFGS: 909 11:43:39 -1832.555872 39.9583 BFGS: 910 11:43:40 -1833.010397 36.9480 BFGS: 911 11:43:42 -1833.450636 33.2234 BFGS: 912 11:43:42 -1833.913351 29.1475 BFGS: 913 11:43:43 -1834.413554 24.4387 BFGS: 914 11:43:44 -1834.980787 20.6153 BFGS: 915 11:43:45 -1835.393837 19.2616 BFGS: 916 11:43:46 -1835.732143 18.3627 BFGS: 917 11:43:47 -1836.049907 17.1432 BFGS: 918 11:43:47 -1836.382189 15.9419 BFGS: 919 11:43:48 -1836.663681 15.4650 BFGS: 920 11:43:49 -1837.090254 15.9574 BFGS: 921 11:43:49 -1837.379726 16.5447 BFGS: 922 11:43:50 -1837.640177 17.0020 BFGS: 923 11:43:51 -1837.881473 17.4321 BFGS: 924 11:43:52 -1838.116887 17.7385 BFGS: 925 11:43:53 -1838.337683 17.9962 BFGS: 926 11:43:54 -1838.553108 18.0330 BFGS: 927 11:43:55 -1838.743632 17.9790 BFGS: 928 11:43:55 -1838.943356 17.4358 BFGS: 929 11:43:55 -1839.142547 16.7425 BFGS: 930 11:43:56 -1839.347551 15.1353 BFGS: 931 11:43:56 -1839.521161 13.8693 BFGS: 932 11:43:57 -1839.676643 12.4500 BFGS: 933 11:43:57 -1839.825622 11.5606 BFGS: 934 11:43:58 -1839.954679 13.3733 BFGS: 935 11:43:58 -1840.149624 15.1587 BFGS: 936 11:43:58 -1840.304933 16.0482 BFGS: 937 11:43:59 -1840.452446 15.9735 BFGS: 938 11:44:01 -1840.596462 15.5855 BFGS: 939 11:44:01 -1840.741699 14.4825 BFGS: 940 11:44:02 -1840.888863 15.1223 BFGS: 941 11:44:03 -1841.042854 16.2799 BFGS: 942 11:44:04 -1841.191248 16.2600 BFGS: 943 11:44:05 -1841.338545 15.3688 BFGS: 944 11:44:07 -1841.492596 13.4046 BFGS: 945 11:44:07 -1841.646084 11.5644 BFGS: 946 11:44:08 -1841.803407 11.6650 BFGS: 947 11:44:09 -1841.957692 12.1252 BFGS: 948 11:44:10 -1842.105792 12.5296 BFGS: 949 11:44:11 -1842.233547 12.7212 BFGS: 950 11:44:12 -1842.324168 12.1754 BFGS: 951 11:44:13 -1842.411353 11.2572 BFGS: 952 11:44:14 -1842.483300 9.6006 BFGS: 953 11:44:14 -1842.563596 7.9538 BFGS: 954 11:44:15 -1842.671437 8.7904 BFGS: 955 11:44:16 -1842.765870 8.4168 BFGS: 956 11:44:16 -1842.840867 7.9496 BFGS: 957 11:44:18 -1842.889149 7.6721 BFGS: 958 11:44:19 -1842.930140 7.8672 BFGS: 959 11:44:20 -1842.967808 8.1364 BFGS: 960 11:44:20 -1843.007055 8.8528 BFGS: 961 11:44:22 -1843.041382 9.0195 BFGS: 962 11:44:22 -1843.094766 8.7194 BFGS: 963 11:44:23 -1843.138511 8.3196 BFGS: 964 11:44:24 -1843.182341 7.5959 BFGS: 965 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BFGS: 1291 11:49:23 -1845.467763 3.3641 BFGS: 1292 11:49:24 -1845.473125 3.3175 BFGS: 1293 11:49:25 -1845.478186 3.2779 BFGS: 1294 11:49:26 -1845.483449 3.2374 BFGS: 1295 11:49:27 -1845.488440 3.1928 BFGS: 1296 11:49:28 -1845.493575 3.1504 BFGS: 1297 11:49:29 -1845.498481 3.1066 BFGS: 1298 11:49:30 -1845.503494 3.0629 BFGS: 1299 11:49:31 -1845.508308 3.0201 BFGS: 1300 11:49:31 -1845.513205 2.9749 BFGS: 1301 11:49:32 -1845.517917 2.9339 BFGS: 1302 11:49:32 -1845.522706 2.8862 BFGS: 1303 11:49:33 -1845.527300 2.8486 BFGS: 1304 11:49:34 -1845.531968 2.8058 BFGS: 1305 11:49:35 -1845.536469 2.7675 BFGS: 1306 11:49:36 -1845.541043 2.7123 BFGS: 1307 11:49:37 -1845.545434 2.6841 BFGS: 1308 11:49:38 -1845.549894 2.6290 BFGS: 1309 11:49:39 -1845.554147 2.5971 BFGS: 1310 11:49:41 -1845.558497 2.5445 BFGS: 1311 11:49:42 -1845.562625 2.5104 BFGS: 1312 11:49:43 -1845.566849 2.4623 BFGS: 1313 11:49:44 -1845.570859 2.4240 BFGS: 1314 11:49:45 -1845.574956 2.3797 BFGS: 1315 11:49:46 -1845.578841 2.3380 BFGS: 1316 11:49:47 -1845.582814 2.2960 BFGS: 1317 11:49:48 -1845.586567 2.2521 BFGS: 1318 11:49:49 -1845.590413 2.2108 BFGS: 1319 11:49:50 -1845.594039 2.1664 BFGS: 1320 11:49:51 -1845.597747 2.1241 BFGS: 1321 11:49:52 -1845.601255 2.0805 BFGS: 1322 11:49:53 -1845.604817 2.0365 BFGS: 1323 11:49:54 -1845.608209 1.9941 BFGS: 1324 11:49:55 -1845.611625 1.9485 BFGS: 1325 11:49:55 -1845.614894 1.9071 BFGS: 1326 11:49:57 -1845.618169 1.8602 BFGS: 1327 11:49:58 -1845.621302 1.8200 BFGS: 1328 11:50:00 -1845.624447 1.7713 BFGS: 1329 11:50:00 -1845.627420 1.7336 BFGS: 1330 11:50:01 -1845.630456 1.6814 BFGS: 1331 11:50:02 -1845.633236 1.6480 BFGS: 1332 11:50:03 -1845.636145 1.5954 BFGS: 1333 11:50:04 -1845.638792 1.5594 BFGS: 1334 11:50:05 -1845.641509 1.5128 BFGS: 1335 11:50:06 -1845.644059 1.4711 BFGS: 1336 11:50:07 -1845.646605 1.4273 BFGS: 1337 11:50:08 -1845.649027 1.3832 BFGS: 1338 11:50:08 -1845.651422 1.3400 BFGS: 1339 11:50:09 -1845.653712 1.2981 BFGS: 1340 11:50:09 -1845.655951 1.2533 BFGS: 1341 11:50:10 -1845.658086 1.2075 BFGS: 1342 11:50:11 -1845.660183 1.1632 BFGS: 1343 11:50:12 -1845.662152 1.1175 BFGS: 1344 11:50:13 -1845.664117 1.0720 BFGS: 1345 11:50:15 -1845.665894 1.0281 BFGS: 1346 11:50:15 -1845.667738 0.9790 BFGS: 1347 11:50:16 -1845.669326 0.9392 BFGS: 1348 11:50:17 -1845.670990 0.8880 BFGS: 1349 11:50:18 -1845.672459 0.8481 BFGS: 1350 11:50:19 -1845.673931 0.7974 BFGS: 1351 11:50:20 -1845.675272 0.7566 BFGS: 1352 11:50:21 -1845.676568 0.7141 BFGS: 1353 11:50:22 -1845.677785 0.6678 BFGS: 1354 11:50:23 -1845.678913 0.6188 BFGS: 1355 11:50:23 -1845.679969 0.5729 BFGS: 1356 11:50:25 -1845.680931 0.5243 BFGS: 1357 11:50:27 -1845.681826 0.4772 BFGS: 1358 11:50:27 -1845.682611 0.4302 BFGS: 1359 11:50:28 -1845.683358 0.3786 BFGS: 1360 11:50:29 -1845.683931 0.3398 BFGS: 1361 11:50:30 -1845.684528 0.2816 BFGS: 1362 11:50:31 -1845.684950 0.2431 BFGS: 1363 11:50:31 -1845.685340 0.1910 BFGS: 1364 11:50:32 -1845.685623 0.1449 BFGS: 1365 11:50:32 -1845.685840 0.0922 BFGS: 1366 11:50:33 -1845.685949 0.0534 BFGS: 1367 11:50:34 -1845.685988 0.0344 BFGS: 1368 11:50:35 -1845.685991 0.0185 BFGS: 1369 11:50:36 -1845.685993 0.0060 BFGS: 1370 11:50:37 -1845.685993 0.0042 BFGS: 1371 11:50:38 -1845.685993 0.0020 BFGS: 1372 11:50:39 -1845.685993 0.0014 BFGS: 1373 11:50:40 -1845.685993 0.0013 BFGS: 1374 11:50:41 -1845.685993 0.0006 BFGS: 1375 11:50:42 -1845.685993 0.0002 BFGS: 1376 11:50:43 -1845.685993 0.0002 BFGS: 1377 11:50:44 -1845.685993 0.0001 BFGS: 1378 11:50:45 -1845.685993 0.0001 BFGS: 1379 11:50:46 -1845.685993 0.0000 BFGS: 1380 11:50:46 -1845.685993 0.0000 BFGS: 1381 11:50:47 -1845.685993 0.0000 BFGS: 1382 11:50:48 -1845.685993 0.0000 BFGS: 1383 11:50:49 -1845.685993 0.0000 BFGS: 1384 11:50:50 -1845.685993 0.0000 BFGS: 1385 11:50:50 -1845.685993 0.0000 BFGS: 1386 11:50:51 -1845.685993 0.0000 BFGS: 1387 11:50:51 -1845.685993 0.0000 BFGS: 1388 11:50:52 -1845.685993 0.0000 BFGS: 1389 11:50:53 -1845.685993 0.0000 BFGS: 1390 11:50:54 -1845.685993 0.0000 BFGS: 1391 11:50:55 -1845.685993 0.0000 BFGS: 1392 11:50:55 -1845.685993 0.0000 BFGS: 1393 11:50:57 -1845.685993 0.0000 BFGS: 1394 11:50:58 -1845.685993 0.0000 BFGS: 1395 11:51:00 -1845.685993 0.0000 BFGS: 1396 11:51:00 -1845.685993 0.0000 BFGS: 1397 11:51:02 -1845.685993 0.0000 BFGS: 1398 11:51:03 -1845.685993 0.0000 BFGS: 1399 11:51:04 -1845.685993 0.0000 Minimization converged after 1399 steps. Maximum force component: 8.362313993169612e-09 eV/Angstrom Maximum stress component: 2.1161745862554415e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.88210024 0.43049348 0.16842789] [0.11789976 0.56950652 0.83157211] [0.57521887 0.5048287 0.12232079] [0.42478113 0.4951713 0.87767921] [0.51141213 0.61977683 0.01089871] [0.48858787 0.38022317 0.98910129] [0.69463877 0.43065999 0.28300743] [0.30536123 0.56934001 0.71699257] [0.65311619 0.67971916 0.22497023] [0.34688381 0.32028084 0.77502977] [0.65871124 0.96139036 0.28522643] [0.34128876 0.03860964 0.71477357] [0.65732977 0.70173198 0.28843981] [0.34267023 0.29826802 0.71156019] [0.35939455 0.44671891 0.95192792] [0.64060545 0.55328109 0.04807208] [0.42049596 0.25344347 0.96459588] [0.57950404 0.74655653 0.03540412] [0.46768494 0.47469658 0.0306313 ] [0.53231506 0.52530342 0.9693687 ] [0.84754658 0.67541752 0.27909591] [0.15245342 0.32458248 0.72090409] [0.13250343 0.37935998 0.52083554] [0.86749657 0.62064002 0.47916446] [0.11438102 0.7790695 0.43047495] [0.88561898 0.2209305 0.56952505] [0.77740163 0.12135582 0.1289523 ] [0.22259837 0.87864418 0.8710477 ] [0.96486949 0.94963755 0.51945793] [0.03513051 0.05036245 0.48054207] [0.4440859 0.95356605 0.04041734] [0.5559141 0.04643395 0.95958266] [0.5551507 0.46119274 0.2111953 ] [0.4448493 0.53880726 0.7888047 ] [0.64846506 0.02672825 0.18541623] [0.35153494 0.97327175 0.81458377] [0.73989536 0.36983555 0.2272275 ] [0.26010464 0.63016445 0.7727725 ]] cellpar = Cell([[10.558800237291234, 0.6255128887265436, -6.836220388530974], [1.3785916139919316, 1.8096097395578918, 0.4092347760299657], [-6.336985216902667, -1.7917148917395782, 8.433259883338899]]) forces = [[ 2.95650973e-11 -7.06160942e-10 -2.65354673e-09] [-2.95650973e-11 7.06160942e-10 2.65354673e-09] [ 4.33737810e-09 1.84986322e-09 -2.37778451e-09] [-4.33737810e-09 -1.84986322e-09 2.37778451e-09] [ 3.21310587e-10 -2.16364444e-09 -3.78486082e-09] [-3.21310587e-10 2.16364444e-09 3.78486082e-09] [ 1.13397959e-09 -3.60445414e-10 6.29334286e-10] [-1.13397959e-09 3.60445414e-10 -6.29334286e-10] [-1.86919536e-09 -5.00236318e-09 -3.39730535e-09] [ 1.86919536e-09 5.00236318e-09 3.39730535e-09] [ 4.72154648e-09 -1.86470141e-09 3.65635885e-09] [-4.72154648e-09 1.86470141e-09 -3.65635885e-09] [ 1.35939885e-09 -2.30663394e-09 4.62066535e-10] [-1.35939885e-09 2.30663394e-09 -4.62066535e-10] [ 4.27862224e-09 -1.65545392e-09 8.36231399e-09] [-4.27862224e-09 1.65545392e-09 -8.36231399e-09] [-2.88532568e-09 -4.39783728e-09 -5.16102584e-09] [ 2.88532568e-09 4.39783728e-09 5.16102584e-09] [-3.11212477e-09 3.92496646e-10 -1.08856147e-09] [ 3.11212477e-09 -3.92496646e-10 1.08856147e-09] [-2.81969643e-09 3.86984601e-09 9.93844377e-10] [ 2.81969643e-09 -3.86984601e-09 -9.93844377e-10] [ 5.40970951e-09 -2.75739134e-09 1.41247993e-10] [-5.40970951e-09 2.75739134e-09 -1.41247993e-10] [ 3.27027335e-09 -1.11807960e-09 2.72131553e-09] [-3.27027335e-09 1.11807960e-09 -2.72131553e-09] [ 1.93492953e-09 -5.03077099e-09 -1.31545574e-09] [-1.93492953e-09 5.03077099e-09 1.31545574e-09] [ 5.17632604e-10 2.86930422e-09 -1.04537643e-10] [-5.17632604e-10 -2.86930422e-09 1.04537643e-10] [-7.01673081e-10 -6.28125266e-10 -3.35940893e-09] [ 7.01673081e-10 6.28125266e-10 3.35940893e-09] [ 3.71529221e-09 6.14697259e-09 -2.58352078e-09] [-3.71529221e-09 -6.14697259e-09 2.58352078e-09] [ 6.18199848e-09 -1.40426817e-09 1.89264730e-09] [-6.18199848e-09 1.40426817e-09 -1.89264730e-09] [-4.79947690e-09 6.89970059e-10 3.47007905e-09] [ 4.79947690e-09 -6.89970059e-10 -3.47007905e-09]] stress = [ 2.86903665e-11 1.79855396e-10 -6.60716515e-11 -2.11617459e-10 -1.08028332e-10 2.45880879e-11] energy per atom = -48.57068403383596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0