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 19:57:28 -274.625989 142.967738 BFGS: 1 19:57:28 -291.808498 52.969831 BFGS: 2 19:57:28 -302.402613 36.061726 BFGS: 3 19:57:28 -304.312625 35.466921 BFGS: 4 19:57:28 -298.885234 94.858515 BFGS: 5 19:57:29 -298.263019 56.054410 BFGS: 6 19:57:29 -306.982699 22.414220 BFGS: 7 19:57:29 -308.207879 38.593786 BFGS: 8 19:57:29 -306.987440 22.752283 BFGS: 9 19:57:29 -309.932594 31.793941 BFGS: 10 19:57:29 -314.181637 16.884293 BFGS: 11 19:57:29 -316.668945 23.734221 BFGS: 12 19:57:29 -318.440455 32.765467 BFGS: 13 19:57:29 -321.202086 38.479404 BFGS: 14 19:57:29 -326.078294 20.075006 BFGS: 15 19:57:29 -331.259981 17.853612 BFGS: 16 19:57:29 -335.254746 19.559468 BFGS: 17 19:57:30 -338.321756 20.899738 BFGS: 18 19:57:30 -341.116156 20.917042 BFGS: 19 19:57:30 -343.816901 20.967330 BFGS: 20 19:57:31 -346.366233 25.157841 BFGS: 21 19:57:31 -349.119008 25.534115 BFGS: 22 19:57:31 -352.095812 31.131134 BFGS: 23 19:57:32 -355.252732 33.894423 BFGS: 24 19:57:32 -358.426998 36.654844 BFGS: 25 19:57:32 -361.733950 38.535498 BFGS: 26 19:57:33 -364.935817 41.127897 BFGS: 27 19:57:34 -368.335140 47.564231 BFGS: 28 19:57:34 -371.685217 54.721102 BFGS: 29 19:57:34 -374.956268 75.148437 BFGS: 30 19:57:34 -378.407227 86.012301 BFGS: 31 19:57:34 -381.583827 104.693574 BFGS: 32 19:57:35 -385.193994 100.978605 BFGS: 33 19:57:35 -390.489450 81.260727 BFGS: 34 19:57:36 -394.961928 57.899245 BFGS: 35 19:57:36 -400.044538 48.265469 BFGS: 36 19:57:36 -404.949711 56.422412 BFGS: 37 19:57:37 -410.162503 59.781811 BFGS: 38 19:57:37 -415.303510 59.424494 BFGS: 39 19:57:37 -420.305366 63.682964 BFGS: 40 19:57:38 -425.306056 74.656972 BFGS: 41 19:57:38 -430.142431 83.192926 BFGS: 42 19:57:39 -434.784055 86.643117 BFGS: 43 19:57:39 -439.689413 86.684426 BFGS: 44 19:57:39 -444.115080 84.584588 BFGS: 45 19:57:40 -448.753950 80.328221 BFGS: 46 19:57:40 -453.483033 75.632109 BFGS: 47 19:57:41 -458.147834 68.862694 BFGS: 48 19:57:41 -462.847450 60.241834 BFGS: 49 19:57:41 -467.608534 54.695724 BFGS: 50 19:57:42 -471.968599 44.287684 BFGS: 51 19:57:42 -479.622997 43.649584 BFGS: 52 19:57:43 -486.253889 41.680695 BFGS: 53 19:57:43 -492.602179 41.026508 BFGS: 54 19:57:43 -497.448452 34.044499 BFGS: 55 19:57:44 -502.427791 31.800467 BFGS: 56 19:57:44 -506.982892 29.472172 BFGS: 57 19:57:45 -511.629927 29.119509 BFGS: 58 19:57:45 -516.054392 28.744998 BFGS: 59 19:57:45 -520.416293 28.439760 BFGS: 60 19:57:46 -524.713795 28.433386 BFGS: 61 19:57:46 -529.017059 28.669643 BFGS: 62 19:57:47 -533.280253 28.950231 BFGS: 63 19:57:47 -537.500046 29.348256 BFGS: 64 19:57:47 -541.667702 31.212257 BFGS: 65 19:57:48 -545.791141 35.314099 BFGS: 66 19:57:48 -549.895006 40.047648 BFGS: 67 19:57:48 -554.022635 44.392202 BFGS: 68 19:57:49 -558.210108 48.295394 BFGS: 69 19:57:49 -562.459008 53.584807 BFGS: 70 19:57:49 -566.829282 55.486785 BFGS: 71 19:57:50 -571.246738 59.191749 BFGS: 72 19:57:50 -575.759776 61.154818 BFGS: 73 19:57:51 -580.328312 63.818597 BFGS: 74 19:57:51 -585.179807 68.667422 BFGS: 75 19:57:52 -590.980156 69.611593 BFGS: 76 19:57:52 -596.988976 73.343205 BFGS: 77 19:57:52 -603.073608 75.543647 BFGS: 78 19:57:53 -609.130038 76.652590 BFGS: 79 19:57:53 -614.967636 68.648348 BFGS: 80 19:57:53 -620.057847 64.413347 BFGS: 81 19:57:54 -626.005562 63.203815 BFGS: 82 19:57:55 -631.719905 63.610843 BFGS: 83 19:57:55 -637.364403 62.223431 BFGS: 84 19:57:55 -642.934089 60.032019 BFGS: 85 19:57:56 -648.272738 58.216257 BFGS: 86 19:57:57 -653.667718 66.918444 BFGS: 87 19:57:57 -658.507871 79.730713 BFGS: 88 19:57:58 -662.191447 84.904999 BFGS: 89 19:57:58 -664.566587 87.638424 BFGS: 90 19:57:58 -669.588497 73.370324 BFGS: 91 19:57:58 -676.557083 71.599214 BFGS: 92 19:57:58 -682.818894 63.693820 BFGS: 93 19:57:58 -687.319273 50.976265 BFGS: 94 19:57:58 -692.960232 43.691228 BFGS: 95 19:57:59 -697.321833 38.406355 BFGS: 96 19:57:59 -701.876485 38.947556 BFGS: 97 19:57:59 -705.970639 33.576791 BFGS: 98 19:58:00 -710.250738 33.249605 BFGS: 99 19:58:00 -714.326853 33.654163 BFGS: 100 19:58:01 -718.508933 33.681807 BFGS: 101 19:58:02 -722.753332 33.780530 BFGS: 102 19:58:02 -726.617584 33.985637 BFGS: 103 19:58:02 -731.192196 33.815580 BFGS: 104 19:58:03 -735.912628 33.706279 BFGS: 105 19:58:03 -739.923704 33.821966 BFGS: 106 19:58:03 -743.307270 36.179130 BFGS: 107 19:58:03 -747.263552 35.469892 BFGS: 108 19:58:03 -751.187603 30.711750 BFGS: 109 19:58:04 -755.058126 35.646820 BFGS: 110 19:58:04 -758.471029 40.697045 BFGS: 111 19:58:04 -761.631218 32.364697 BFGS: 112 19:58:05 -764.300301 29.740850 BFGS: 113 19:58:05 -767.301161 28.860213 BFGS: 114 19:58:06 -769.595952 30.018194 BFGS: 115 19:58:06 -771.579720 30.679168 BFGS: 116 19:58:06 -773.520818 30.950097 BFGS: 117 19:58:07 -775.417530 30.917171 BFGS: 118 19:58:07 -777.346298 34.466607 BFGS: 119 19:58:08 -779.280932 37.800454 BFGS: 120 19:58:08 -781.231888 39.932036 BFGS: 121 19:58:08 -783.208143 41.048493 BFGS: 122 19:58:09 -785.214882 42.729860 BFGS: 123 19:58:09 -787.258845 44.169383 BFGS: 124 19:58:10 -789.335386 44.487986 BFGS: 125 19:58:10 -791.326660 44.178907 BFGS: 126 19:58:11 -793.154895 45.487838 BFGS: 127 19:58:12 -794.761179 46.917354 BFGS: 128 19:58:12 -796.919585 50.197008 BFGS: 129 19:58:13 -798.910856 53.327296 BFGS: 130 19:58:13 -800.986195 56.039977 BFGS: 131 19:58:14 -803.048066 58.619750 BFGS: 132 19:58:14 -805.142784 60.547801 BFGS: 133 19:58:15 -807.214224 62.779949 BFGS: 134 19:58:15 -809.306604 63.663520 BFGS: 135 19:58:15 -811.370741 65.533656 BFGS: 136 19:58:16 -813.468981 65.969315 BFGS: 137 19:58:17 -815.537160 66.920036 BFGS: 138 19:58:18 -817.640783 66.944456 BFGS: 139 19:58:18 -819.652835 66.962906 BFGS: 140 19:58:19 -821.829642 66.638578 BFGS: 141 19:58:19 -823.697662 66.121329 BFGS: 142 19:58:20 -825.905736 65.466193 BFGS: 143 19:58:21 -827.888516 65.623418 BFGS: 144 19:58:21 -830.082637 64.831696 BFGS: 145 19:58:22 -832.266241 65.769964 BFGS: 146 19:58:22 -834.561587 64.066847 BFGS: 147 19:58:22 -836.944485 64.034290 BFGS: 148 19:58:23 -839.388556 63.764693 BFGS: 149 19:58:23 -841.898142 62.163822 BFGS: 150 19:58:24 -844.304471 61.820081 BFGS: 151 19:58:24 -846.805091 61.832070 BFGS: 152 19:58:25 -849.127386 61.271009 BFGS: 153 19:58:25 -851.691604 60.289482 BFGS: 154 19:58:26 -854.076612 59.159875 BFGS: 155 19:58:26 -857.018000 56.743205 BFGS: 156 19:58:26 -859.665304 54.536520 BFGS: 157 19:58:26 -862.476167 52.465448 BFGS: 158 19:58:26 -865.142566 50.135687 BFGS: 159 19:58:27 -867.675346 48.508304 BFGS: 160 19:58:27 -870.324877 47.280827 BFGS: 161 19:58:28 -872.730617 45.938689 BFGS: 162 19:58:28 -875.259290 44.773712 BFGS: 163 19:58:29 -877.642130 43.258447 BFGS: 164 19:58:29 -880.040514 41.536405 BFGS: 165 19:58:30 -882.389010 41.865033 BFGS: 166 19:58:30 -884.740914 44.579875 BFGS: 167 19:58:30 -887.087016 47.621454 BFGS: 168 19:58:31 -889.434865 50.905511 BFGS: 169 19:58:31 -891.781455 54.310163 BFGS: 170 19:58:32 -894.118881 57.574216 BFGS: 171 19:58:32 -896.416245 60.886804 BFGS: 172 19:58:32 -898.683674 63.619960 BFGS: 173 19:58:32 -900.867344 66.439673 BFGS: 174 19:58:32 -903.046347 67.704851 BFGS: 175 19:58:32 -905.190089 69.307652 BFGS: 176 19:58:33 -907.437233 68.477580 BFGS: 177 19:58:33 -909.743528 68.321335 BFGS: 178 19:58:34 -912.166489 66.039254 BFGS: 179 19:58:34 -914.661550 64.371576 BFGS: 180 19:58:34 -917.244944 61.096523 BFGS: 181 19:58:35 -919.855902 58.766641 BFGS: 182 19:58:35 -922.541433 55.460859 BFGS: 183 19:58:36 -925.179262 53.531876 BFGS: 184 19:58:36 -927.890940 51.279909 BFGS: 185 19:58:36 -930.520884 49.514176 BFGS: 186 19:58:37 -933.168675 49.072541 BFGS: 187 19:58:37 -935.811570 47.209554 BFGS: 188 19:58:37 -938.386069 47.778182 BFGS: 189 19:58:38 -940.879135 45.343789 BFGS: 190 19:58:38 -943.281043 45.551051 BFGS: 191 19:58:39 -945.562674 43.715493 BFGS: 192 19:58:39 -947.682982 42.141038 BFGS: 193 19:58:40 -949.777421 41.046928 BFGS: 194 19:58:40 -951.633675 38.996968 BFGS: 195 19:58:40 -953.497228 37.667362 BFGS: 196 19:58:41 -955.187726 36.587501 BFGS: 197 19:58:41 -956.856233 35.298083 BFGS: 198 19:58:41 -958.439047 35.266827 BFGS: 199 19:58:42 -959.993966 34.321668 BFGS: 200 19:58:42 -961.509174 34.765042 BFGS: 201 19:58:43 -962.984336 34.346468 BFGS: 202 19:58:43 -964.451410 34.574424 BFGS: 203 19:58:44 -965.876210 34.542428 BFGS: 204 19:58:44 -967.306154 34.314508 BFGS: 205 19:58:44 -968.702221 34.142588 BFGS: 206 19:58:45 -970.071771 33.243004 BFGS: 207 19:58:46 -971.623978 32.426894 BFGS: 208 19:58:46 -973.117499 31.688385 BFGS: 209 19:58:46 -974.599674 30.053212 BFGS: 210 19:58:47 -976.063821 29.118004 BFGS: 211 19:58:47 -977.500952 27.408539 BFGS: 212 19:58:48 -978.929975 26.748380 BFGS: 213 19:58:49 -980.329708 25.589833 BFGS: 214 19:58:49 -981.623877 24.999289 BFGS: 215 19:58:50 -982.865722 24.339431 BFGS: 216 19:58:51 -984.042201 24.487487 BFGS: 217 19:58:51 -985.169646 26.067062 BFGS: 218 19:58:52 -986.162448 27.711024 BFGS: 219 19:58:53 -987.622826 29.764865 BFGS: 220 19:58:53 -989.064373 31.920114 BFGS: 221 19:58:54 -990.505264 34.203008 BFGS: 222 19:58:54 -991.968922 36.621860 BFGS: 223 19:58:55 -993.480706 39.217322 BFGS: 224 19:58:55 -995.083826 42.074473 BFGS: 225 19:58:56 -996.725903 45.058651 BFGS: 226 19:58:56 -998.369573 48.021143 BFGS: 227 19:58:56 -999.998798 50.762052 BFGS: 228 19:58:56 -1001.610048 53.204639 BFGS: 229 19:58:57 -1003.213942 55.296110 BFGS: 230 19:58:57 -1004.815852 57.259194 BFGS: 231 19:58:58 -1006.413199 58.892535 BFGS: 232 19:58:58 -1007.994677 60.645015 BFGS: 233 19:58:59 -1009.557325 61.841853 BFGS: 234 19:59:00 -1011.080944 63.364584 BFGS: 235 19:59:01 -1012.569722 64.090061 BFGS: 236 19:59:01 -1013.994455 65.122301 BFGS: 237 19:59:03 -1015.365333 65.308168 BFGS: 238 19:59:04 -1016.660099 65.749472 BFGS: 239 19:59:04 -1017.902863 65.310301 BFGS: 240 19:59:05 -1019.078579 65.264247 BFGS: 241 19:59:05 -1020.224185 64.379102 BFGS: 242 19:59:06 -1021.326125 63.918884 BFGS: 243 19:59:07 -1022.411316 62.974672 BFGS: 244 19:59:07 -1023.479796 62.150925 BFGS: 245 19:59:08 -1024.535592 61.302370 BFGS: 246 19:59:08 -1025.595212 60.212345 BFGS: 247 19:59:09 -1026.639560 59.455051 BFGS: 248 19:59:09 -1027.697091 58.247064 BFGS: 249 19:59:09 -1028.743498 57.366932 BFGS: 250 19:59:10 -1029.799982 56.112578 BFGS: 251 19:59:10 -1030.851926 55.014519 BFGS: 252 19:59:11 -1031.907938 53.640588 BFGS: 253 19:59:11 -1032.956197 53.614565 BFGS: 254 19:59:12 -1033.995006 53.254993 BFGS: 255 19:59:12 -1035.014087 53.234304 BFGS: 256 19:59:13 -1036.005539 52.776879 BFGS: 257 19:59:13 -1036.973056 52.788735 BFGS: 258 19:59:14 -1037.907048 52.279834 BFGS: 259 19:59:14 -1038.829366 52.185519 BFGS: 260 19:59:15 -1039.727752 51.679547 BFGS: 261 19:59:15 -1040.626525 51.466397 BFGS: 262 19:59:16 -1041.509981 50.990093 BFGS: 263 19:59:16 -1042.398235 50.696389 BFGS: 264 19:59:16 -1043.276926 50.221238 BFGS: 265 19:59:17 -1044.156082 49.836492 BFGS: 266 19:59:17 -1045.031887 49.376215 BFGS: 267 19:59:18 -1045.902635 48.908477 BFGS: 268 19:59:18 -1046.774385 48.406801 BFGS: 269 19:59:18 -1047.635931 47.875196 BFGS: 270 19:59:19 -1048.497152 47.311796 BFGS: 271 19:59:19 -1049.344757 47.090531 BFGS: 272 19:59:20 -1050.189708 48.239904 BFGS: 273 19:59:20 -1051.020127 49.218330 BFGS: 274 19:59:21 -1051.843552 50.174601 BFGS: 275 19:59:21 -1052.656133 51.082967 BFGS: 276 19:59:22 -1053.458394 51.858211 BFGS: 277 19:59:22 -1054.253734 52.719755 BFGS: 278 19:59:23 -1055.035789 53.341189 BFGS: 279 19:59:23 -1055.815538 54.134371 BFGS: 280 19:59:23 -1056.580797 54.672593 BFGS: 281 19:59:24 -1057.344612 55.353920 BFGS: 282 19:59:24 -1058.098382 55.866483 BFGS: 283 19:59:25 -1058.848530 56.439185 BFGS: 284 19:59:25 -1059.591453 56.920675 BFGS: 285 19:59:26 -1060.330094 57.408143 BFGS: 286 19:59:26 -1061.064258 57.850522 BFGS: 287 19:59:26 -1061.793365 58.275467 BFGS: 288 19:59:27 -1062.519236 58.676717 BFGS: 289 19:59:27 -1063.242239 59.053617 BFGS: 290 19:59:28 -1063.962968 59.415704 BFGS: 291 19:59:28 -1064.680549 59.747752 BFGS: 292 19:59:29 -1065.396901 60.074288 BFGS: 293 19:59:29 -1066.110817 60.365446 BFGS: 294 19:59:30 -1066.822419 60.651730 BFGS: 295 19:59:31 -1067.533431 60.897459 BFGS: 296 19:59:31 -1068.245614 61.159468 BFGS: 297 19:59:32 -1068.958730 61.367010 BFGS: 298 19:59:32 -1069.675859 61.614161 BFGS: 299 19:59:32 -1070.399229 61.790851 BFGS: 300 19:59:33 -1071.128091 62.014954 BFGS: 301 19:59:33 -1071.867276 62.173421 BFGS: 302 19:59:34 -1072.613062 62.373119 BFGS: 303 19:59:35 -1073.370668 62.520115 BFGS: 304 19:59:35 -1074.134964 62.719187 BFGS: 305 19:59:35 -1074.908825 62.847240 BFGS: 306 19:59:36 -1075.691647 63.029081 BFGS: 307 19:59:36 -1076.487000 63.171410 BFGS: 308 19:59:37 -1077.290840 63.320166 BFGS: 309 19:59:37 -1078.107713 63.470985 BFGS: 310 19:59:37 -1078.933464 63.592041 BFGS: 311 19:59:38 -1079.771696 63.739762 BFGS: 312 19:59:38 -1080.618121 63.831305 BFGS: 313 19:59:39 -1081.475380 63.967877 BFGS: 314 19:59:40 -1082.338987 64.026262 BFGS: 315 19:59:40 -1083.211415 64.155364 BFGS: 316 19:59:41 -1084.090300 64.179712 BFGS: 317 19:59:41 -1084.976560 64.276991 BFGS: 318 19:59:42 -1085.869535 64.286272 BFGS: 319 19:59:42 -1086.769472 64.360364 BFGS: 320 19:59:43 -1087.676576 64.352570 BFGS: 321 19:59:43 -1088.591109 64.406149 BFGS: 322 19:59:44 -1089.513403 64.407970 BFGS: 323 19:59:44 -1090.446531 64.488300 BFGS: 324 19:59:45 -1091.392078 64.566281 BFGS: 325 19:59:46 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20:07:33 -1770.825036 60.599939 BFGS: 1035 20:07:34 -1771.454884 62.473935 BFGS: 1036 20:07:35 -1772.063886 63.821224 BFGS: 1037 20:07:37 -1772.658013 64.915225 BFGS: 1038 20:07:38 -1773.240038 65.753527 BFGS: 1039 20:07:39 -1773.815233 66.409407 BFGS: 1040 20:07:40 -1774.382050 66.943184 BFGS: 1041 20:07:41 -1774.946221 67.313186 BFGS: 1042 20:07:42 -1775.503579 67.646382 BFGS: 1043 20:07:42 -1776.061449 67.806220 BFGS: 1044 20:07:43 -1776.611635 67.995616 BFGS: 1045 20:07:45 -1777.164952 67.969609 BFGS: 1046 20:07:45 -1777.708885 68.043703 BFGS: 1047 20:07:47 -1778.258122 67.810131 BFGS: 1048 20:07:48 -1778.795457 67.763114 BFGS: 1049 20:07:49 -1779.339696 67.346123 BFGS: 1050 20:07:50 -1779.870570 67.139498 BFGS: 1051 20:07:50 -1780.408176 66.542267 BFGS: 1052 20:07:51 -1780.932795 66.116449 BFGS: 1053 20:07:52 -1781.461389 65.306332 BFGS: 1054 20:07:53 -1781.977989 64.616660 BFGS: 1055 20:07:55 -1782.496164 63.560848 BFGS: 1056 20:07:56 -1783.002058 62.566763 BFGS: 1057 20:07:57 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-1826.710027 18.520344 BFGS: 1265 20:10:39 -1826.870074 17.845679 BFGS: 1266 20:10:40 -1827.044743 16.998773 BFGS: 1267 20:10:40 -1827.250470 16.595946 BFGS: 1268 20:10:40 -1827.520888 16.540740 BFGS: 1269 20:10:41 -1827.677799 16.408611 BFGS: 1270 20:10:42 -1827.806763 16.287814 BFGS: 1271 20:10:43 -1827.926769 16.164816 BFGS: 1272 20:10:44 -1828.043114 16.041247 BFGS: 1273 20:10:45 -1828.157967 15.918746 BFGS: 1274 20:10:45 -1828.272286 15.796868 BFGS: 1275 20:10:46 -1828.386644 15.675967 BFGS: 1276 20:10:47 -1828.501316 15.553191 BFGS: 1277 20:10:48 -1828.616544 15.429958 BFGS: 1278 20:10:49 -1828.732335 15.303607 BFGS: 1279 20:10:50 -1828.848897 15.176929 BFGS: 1280 20:10:51 -1828.966195 15.051162 BFGS: 1281 20:10:51 -1829.084229 14.923378 BFGS: 1282 20:10:52 -1829.202965 14.793169 BFGS: 1283 20:10:53 -1829.322368 14.662232 BFGS: 1284 20:10:55 -1829.442375 14.529058 BFGS: 1285 20:10:56 -1829.562930 14.394757 BFGS: 1286 20:10:57 -1829.683955 14.258512 BFGS: 1287 20:10:57 -1829.805377 14.120908 BFGS: 1288 20:10:58 -1829.927109 13.981516 BFGS: 1289 20:10:59 -1830.049070 13.840657 BFGS: 1290 20:11:00 -1830.171196 13.698080 BFGS: 1291 20:11:01 -1830.293372 13.556047 BFGS: 1292 20:11:02 -1830.415490 13.403808 BFGS: 1293 20:11:03 -1830.537458 13.260621 BFGS: 1294 20:11:03 -1830.659205 13.110805 BFGS: 1295 20:11:04 -1830.780620 12.960624 BFGS: 1296 20:11:05 -1830.901627 12.808351 BFGS: 1297 20:11:05 -1831.022111 12.652963 BFGS: 1298 20:11:05 -1831.142054 12.497941 BFGS: 1299 20:11:06 -1831.261272 12.505099 BFGS: 1300 20:11:07 -1831.379725 12.544248 BFGS: 1301 20:11:07 -1831.497284 12.581793 BFGS: 1302 20:11:08 -1831.613847 12.620209 BFGS: 1303 20:11:08 -1831.729350 12.658104 BFGS: 1304 20:11:09 -1831.843729 12.697556 BFGS: 1305 20:11:10 -1831.956898 12.736786 BFGS: 1306 20:11:10 -1832.068669 12.775218 BFGS: 1307 20:11:11 -1832.179099 12.814182 BFGS: 1308 20:11:12 -1832.288069 12.854201 BFGS: 1309 20:11:13 -1832.395470 12.893158 BFGS: 1310 20:11:14 -1832.501239 12.932491 BFGS: 1311 20:11:14 -1832.605234 12.970993 BFGS: 1312 20:11:15 -1832.707445 13.011712 BFGS: 1313 20:11:16 -1832.807794 13.049935 BFGS: 1314 20:11:17 -1832.906213 13.088769 BFGS: 1315 20:11:17 -1833.002419 13.122180 BFGS: 1316 20:11:17 -1833.096604 13.156805 BFGS: 1317 20:11:18 -1833.188532 13.188682 BFGS: 1318 20:11:19 -1833.278235 13.219182 BFGS: 1319 20:11:19 -1833.365522 13.247640 BFGS: 1320 20:11:20 -1833.450443 13.273373 BFGS: 1321 20:11:20 -1833.532824 13.296103 BFGS: 1322 20:11:21 -1833.612661 13.315755 BFGS: 1323 20:11:22 -1833.689842 13.330863 BFGS: 1324 20:11:23 -1833.764439 13.340815 BFGS: 1325 20:11:24 -1833.836294 13.342719 BFGS: 1326 20:11:24 -1833.905497 13.356148 BFGS: 1327 20:11:25 -1833.971922 13.632790 BFGS: 1328 20:11:26 -1834.035694 13.884860 BFGS: 1329 20:11:27 -1834.096764 14.138595 BFGS: 1330 20:11:27 -1834.155323 14.357067 BFGS: 1331 20:11:29 -1834.211502 14.572522 BFGS: 1332 20:11:30 -1834.265677 14.732009 BFGS: 1333 20:11:30 -1834.318194 14.882945 BFGS: 1334 20:11:32 -1834.369842 14.942700 BFGS: 1335 20:11:32 -1834.421317 14.971201 BFGS: 1336 20:11:33 -1834.473520 14.826584 BFGS: 1337 20:11:34 -1834.526940 14.633664 BFGS: 1338 20:11:36 -1834.580104 14.210392 BFGS: 1339 20:11:36 -1834.632329 13.817126 BFGS: 1340 20:11:37 -1834.681619 13.266517 BFGS: 1341 20:11:39 -1834.729088 12.819810 BFGS: 1342 20:11:40 -1834.773618 12.268824 BFGS: 1343 20:11:40 -1834.816397 11.832635 BFGS: 1344 20:11:41 -1834.856508 11.316234 BFGS: 1345 20:11:42 -1834.894815 10.904302 BFGS: 1346 20:11:43 -1834.930636 10.429626 BFGS: 1347 20:11:44 -1834.964584 10.045763 BFGS: 1348 20:11:45 -1834.996239 9.609227 BFGS: 1349 20:11:45 -1835.026029 9.242836 BFGS: 1350 20:11:46 -1835.053764 8.841360 BFGS: 1351 20:11:47 -1835.079753 8.679671 BFGS: 1352 20:11:48 -1835.103960 8.632379 BFGS: 1353 20:11:49 -1835.126687 8.542504 BFGS: 1354 20:11:51 -1835.148002 8.497804 BFGS: 1355 20:11:52 -1835.168191 8.419906 BFGS: 1356 20:11:53 -1835.187395 8.378914 BFGS: 1357 20:11:54 -1835.205890 8.311281 BFGS: 1358 20:11:55 -1835.223858 8.273389 BFGS: 1359 20:11:55 -1835.241553 8.213614 BFGS: 1360 20:11:56 -1835.259157 8.177043 BFGS: 1361 20:11:57 -1835.276885 8.122008 BFGS: 1362 20:11:58 -1835.294889 8.083999 BFGS: 1363 20:11:58 -1835.313319 8.029530 BFGS: 1364 20:11:58 -1835.332295 7.986143 BFGS: 1365 20:11:58 -1835.351896 7.925310 BFGS: 1366 20:11:58 -1835.372189 7.879380 BFGS: 1367 20:11:59 -1835.393201 7.809200 BFGS: 1368 20:11:59 -1835.414932 7.746923 BFGS: 1369 20:12:00 -1835.437362 7.663466 BFGS: 1370 20:12:00 -1835.460439 7.582298 BFGS: 1371 20:12:01 -1835.484092 7.481621 BFGS: 1372 20:12:01 -1835.508218 7.465426 BFGS: 1373 20:12:02 -1835.532704 7.494968 BFGS: 1374 20:12:03 -1835.557409 7.503772 BFGS: 1375 20:12:04 -1835.582190 7.497212 BFGS: 1376 20:12:05 -1835.606893 7.467870 BFGS: 1377 20:12:06 -1835.631371 7.420336 BFGS: 1378 20:12:07 -1835.655485 7.348353 BFGS: 1379 20:12:08 -1835.679117 7.256063 BFGS: 1380 20:12:09 -1835.702173 7.138195 BFGS: 1381 20:12:10 -1835.724592 6.998708 BFGS: 1382 20:12:11 -1835.746345 6.833179 BFGS: 1383 20:12:12 -1835.767444 6.645610 BFGS: 1384 20:12:13 -1835.787925 6.432328 BFGS: 1385 20:12:14 -1835.807862 6.197584 BFGS: 1386 20:12:15 -1835.827343 5.938416 BFGS: 1387 20:12:16 -1835.846472 5.774360 BFGS: 1388 20:12:17 -1835.865351 5.747073 BFGS: 1389 20:12:18 -1835.884075 5.682765 BFGS: 1390 20:12:18 -1835.902658 5.577158 BFGS: 1391 20:12:19 -1835.921222 5.431742 BFGS: 1392 20:12:20 -1835.939729 5.241068 BFGS: 1393 20:12:21 -1835.958164 5.013702 BFGS: 1394 20:12:22 -1835.976442 4.736402 BFGS: 1395 20:12:22 -1835.994477 4.424669 BFGS: 1396 20:12:23 -1836.012111 4.067320 BFGS: 1397 20:12:23 -1836.029187 3.800921 BFGS: 1398 20:12:24 -1836.045493 3.841093 BFGS: 1399 20:12:25 -1836.060825 3.875870 BFGS: 1400 20:12:26 -1836.074942 3.905037 BFGS: 1401 20:12:27 -1836.087636 3.930001 BFGS: 1402 20:12:28 -1836.098718 3.948398 BFGS: 1403 20:12:29 -1836.108055 3.958220 BFGS: 1404 20:12:30 -1836.115955 3.942668 BFGS: 1405 20:12:31 -1836.122160 3.869800 BFGS: 1406 20:12:31 -1836.129306 3.682128 BFGS: 1407 20:12:32 -1836.137781 3.382833 BFGS: 1408 20:12:33 -1836.146789 2.998549 BFGS: 1409 20:12:34 -1836.158848 3.035672 BFGS: 1410 20:12:35 -1836.173658 3.207880 BFGS: 1411 20:12:36 -1836.183862 3.139575 BFGS: 1412 20:12:36 -1836.192497 3.042729 BFGS: 1413 20:12:38 -1836.200054 2.930890 BFGS: 1414 20:12:39 -1836.206451 2.788546 BFGS: 1415 20:12:40 -1836.211676 2.635320 BFGS: 1416 20:12:40 -1836.215621 2.445163 BFGS: 1417 20:12:41 -1836.218377 2.214265 BFGS: 1418 20:12:42 -1836.219928 1.998535 BFGS: 1419 20:12:43 -1836.221509 1.995789 BFGS: 1420 20:12:44 -1836.223988 1.851148 BFGS: 1421 20:12:45 -1836.226102 1.870286 BFGS: 1422 20:12:46 -1836.227708 2.041926 BFGS: 1423 20:12:47 -1836.229393 2.050654 BFGS: 1424 20:12:48 -1836.231906 1.988088 BFGS: 1425 20:12:48 -1836.235082 1.766962 BFGS: 1426 20:12:49 -1836.237593 1.517858 BFGS: 1427 20:12:51 -1836.239953 1.657100 BFGS: 1428 20:12:51 -1836.242545 1.532242 BFGS: 1429 20:12:52 -1836.245614 1.612517 BFGS: 1430 20:12:54 -1836.249997 1.528237 BFGS: 1431 20:12:54 -1836.254024 1.429168 BFGS: 1432 20:12:55 -1836.257499 1.358499 BFGS: 1433 20:12:56 -1836.260665 0.978407 BFGS: 1434 20:12:57 -1836.263631 0.677012 BFGS: 1435 20:12:58 -1836.265608 0.904249 BFGS: 1436 20:12:59 -1836.266699 0.846039 BFGS: 1437 20:13:00 -1836.267486 0.831643 BFGS: 1438 20:13:01 -1836.268248 0.529031 BFGS: 1439 20:13:02 -1836.268763 0.370600 BFGS: 1440 20:13:03 -1836.268961 0.290610 BFGS: 1441 20:13:04 -1836.269039 0.287184 BFGS: 1442 20:13:05 -1836.269102 0.264482 BFGS: 1443 20:13:06 -1836.269168 0.246393 BFGS: 1444 20:13:07 -1836.269223 0.246056 BFGS: 1445 20:13:08 -1836.269261 0.258133 BFGS: 1446 20:13:09 -1836.269297 0.301527 BFGS: 1447 20:13:10 -1836.269333 0.307046 BFGS: 1448 20:13:11 -1836.269369 0.317698 BFGS: 1449 20:13:13 -1836.269407 0.285505 BFGS: 1450 20:13:13 -1836.269450 0.249654 BFGS: 1451 20:13:14 -1836.269500 0.211064 BFGS: 1452 20:13:15 -1836.269563 0.215405 BFGS: 1453 20:13:16 -1836.269644 0.188790 BFGS: 1454 20:13:17 -1836.269739 0.136808 BFGS: 1455 20:13:18 -1836.269828 0.136373 BFGS: 1456 20:13:19 -1836.269885 0.118516 BFGS: 1457 20:13:19 -1836.269914 0.110528 BFGS: 1458 20:13:20 -1836.269931 0.102974 BFGS: 1459 20:13:21 -1836.269947 0.094050 BFGS: 1460 20:13:22 -1836.269961 0.111870 BFGS: 1461 20:13:22 -1836.269977 0.116706 BFGS: 1462 20:13:23 -1836.269993 0.104637 BFGS: 1463 20:13:24 -1836.270008 0.080334 BFGS: 1464 20:13:25 -1836.270020 0.078526 BFGS: 1465 20:13:26 -1836.270028 0.092018 BFGS: 1466 20:13:26 -1836.270034 0.089636 BFGS: 1467 20:13:27 -1836.270040 0.078007 BFGS: 1468 20:13:28 -1836.270046 0.058600 BFGS: 1469 20:13:28 -1836.270050 0.052079 BFGS: 1470 20:13:29 -1836.270053 0.049597 BFGS: 1471 20:13:30 -1836.270054 0.049833 BFGS: 1472 20:13:30 -1836.270055 0.054552 BFGS: 1473 20:13:32 -1836.270056 0.056403 BFGS: 1474 20:13:33 -1836.270057 0.053213 BFGS: 1475 20:13:33 -1836.270057 0.046335 BFGS: 1476 20:13:35 -1836.270058 0.040630 BFGS: 1477 20:13:36 -1836.270059 0.050223 BFGS: 1478 20:13:37 -1836.270061 0.060036 BFGS: 1479 20:13:38 -1836.270062 0.061679 BFGS: 1480 20:13:39 -1836.270064 0.054738 BFGS: 1481 20:13:39 -1836.270066 0.040836 BFGS: 1482 20:13:39 -1836.270068 0.025260 BFGS: 1483 20:13:40 -1836.270070 0.029977 BFGS: 1484 20:13:41 -1836.270072 0.029644 BFGS: 1485 20:13:41 -1836.270074 0.025292 BFGS: 1486 20:13:41 -1836.270075 0.020811 BFGS: 1487 20:13:42 -1836.270076 0.019145 BFGS: 1488 20:13:43 -1836.270076 0.019223 BFGS: 1489 20:13:44 -1836.270076 0.019717 BFGS: 1490 20:13:45 -1836.270076 0.019781 BFGS: 1491 20:13:45 -1836.270076 0.019234 BFGS: 1492 20:13:46 -1836.270076 0.018566 BFGS: 1493 20:13:47 -1836.270076 0.018061 BFGS: 1494 20:13:47 -1836.270077 0.017707 BFGS: 1495 20:13:48 -1836.270077 0.017595 BFGS: 1496 20:13:49 -1836.270077 0.017780 BFGS: 1497 20:13:50 -1836.270077 0.017954 BFGS: 1498 20:13:51 -1836.270077 0.017552 BFGS: 1499 20:13:52 -1836.270077 0.015920 BFGS: 1500 20:13:52 -1836.270078 0.016065 BFGS: 1501 20:13:53 -1836.270078 0.019296 BFGS: 1502 20:13:53 -1836.270079 0.020003 BFGS: 1503 20:13:54 -1836.270081 0.015856 BFGS: 1504 20:13:55 -1836.270081 0.013374 BFGS: 1505 20:13:56 -1836.270082 0.006978 BFGS: 1506 20:13:56 -1836.270082 0.003065 BFGS: 1507 20:13:57 -1836.270082 0.002496 BFGS: 1508 20:13:58 -1836.270082 0.001333 BFGS: 1509 20:13:59 -1836.270082 0.000766 BFGS: 1510 20:13:59 -1836.270082 0.000591 BFGS: 1511 20:13:59 -1836.270082 0.000559 BFGS: 1512 20:14:00 -1836.270082 0.000334 BFGS: 1513 20:14:01 -1836.270082 0.000199 BFGS: 1514 20:14:01 -1836.270082 0.000090 BFGS: 1515 20:14:02 -1836.270082 0.000042 BFGS: 1516 20:14:02 -1836.270082 0.000018 BFGS: 1517 20:14:03 -1836.270082 0.000012 BFGS: 1518 20:14:05 -1836.270082 0.000008 BFGS: 1519 20:14:05 -1836.270082 0.000004 BFGS: 1520 20:14:06 -1836.270082 0.000002 BFGS: 1521 20:14:07 -1836.270082 0.000001 BFGS: 1522 20:14:08 -1836.270082 0.000001 BFGS: 1523 20:14:09 -1836.270082 0.000000 BFGS: 1524 20:14:10 -1836.270082 0.000000 BFGS: 1525 20:14:10 -1836.270082 0.000000 BFGS: 1526 20:14:11 -1836.270082 0.000000 BFGS: 1527 20:14:12 -1836.270082 0.000000 BFGS: 1528 20:14:13 -1836.270082 0.000000 BFGS: 1529 20:14:14 -1836.270082 0.000000 BFGS: 1530 20:14:16 -1836.270082 0.000000 BFGS: 1531 20:14:17 -1836.270082 0.000000 BFGS: 1532 20:14:18 -1836.270082 0.000000 BFGS: 1533 20:14:19 -1836.270082 0.000000 BFGS: 1534 20:14:20 -1836.270082 0.000000 BFGS: 1535 20:14:21 -1836.270082 0.000000 BFGS: 1536 20:14:21 -1836.270082 0.000000 BFGS: 1537 20:14:22 -1836.270082 0.000000 BFGS: 1538 20:14:23 -1836.270082 0.000000 BFGS: 1539 20:14:24 -1836.270082 0.000000 BFGS: 1540 20:14:25 -1836.270082 0.000000 Minimization converged after 1540 steps. Maximum force component: 7.063211023006218e-09 eV/Angstrom Maximum stress component: 1.0938209663750896e-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 = [[0.11995178 0.16833274 0.4683257 ] [0.88004822 0.83166726 0.5316743 ] [0.44835284 0.59110153 0.9657083 ] [0.55164716 0.40889847 0.0342917 ] [0.42311317 0.39227857 0.91917436] [0.57688683 0.60772143 0.08082564] [0.63384739 0.37159879 0.17210403] [0.36615261 0.62840121 0.82789597] [0.6498855 0.42582402 0.23684296] [0.3501145 0.57417598 0.76315704] [0.69369336 0.16510513 0.31786942] [0.30630664 0.83489487 0.68213058] [0.56975864 0.73436674 0.18392136] [0.43024136 0.26563326 0.81607864] [0.44458901 0.43551079 0.01294788] [0.55541099 0.56448921 0.98705212] [0.5039057 0.24161013 0.02107149] [0.4960943 0.75838987 0.97892851] [0.46086583 0.58908048 0.92135279] [0.53913417 0.41091952 0.07864721] [0.88281049 0.49867948 0.32321296] [0.11718951 0.50132052 0.67678704] [0.2760844 0.39509686 0.64310166] [0.7239156 0.60490314 0.35689834] [0.18922152 0.94942016 0.65340759] [0.81077848 0.05057984 0.34659241] [0.94594916 0.96438411 0.29089359] [0.05405084 0.03561589 0.70910641] [0.03873551 0.72141801 0.48963566] [0.96126449 0.27858199 0.51036434] [0.43298306 0.95725182 0.00878404] [0.56701694 0.04274818 0.99121596] [0.52475681 0.29202988 0.16035864] [0.47524319 0.70797012 0.83964136] [0.72099663 0.28339992 0.15431776] [0.27900337 0.71660008 0.84568224] [0.65745411 0.84071021 0.1824759 ] [0.34254589 0.15928979 0.8175241 ]] cellpar = Cell([[10.28377989198946, -1.2346649669329282, -3.1445794102505773], [0.5420552462663792, 1.8882523601130574, -0.17008653325683204], [-6.381531842641706, 4.064993255611471, 7.947364938667039]]) forces = [[-6.32046922e-10 -3.41176787e-09 3.84556695e-10] [ 6.32046922e-10 3.41176787e-09 -3.84556695e-10] [ 1.21242866e-09 3.75538066e-10 1.89429756e-09] [-1.21242866e-09 -3.75538066e-10 -1.89429756e-09] [ 7.06321102e-09 -1.03494309e-09 8.60019261e-10] [-7.06321102e-09 1.03494309e-09 -8.60019261e-10] [ 8.12232131e-11 1.70730099e-09 -2.75879299e-10] [-8.12232131e-11 -1.70730099e-09 2.75879299e-10] [ 8.41263530e-10 3.77820958e-11 2.85923898e-09] [-8.41263530e-10 -3.77820958e-11 -2.85923898e-09] [ 5.18780664e-09 2.97566463e-09 8.25979782e-10] [-5.18780664e-09 -2.97566463e-09 -8.25979782e-10] [ 6.87428793e-10 -5.24084496e-09 2.93728733e-09] [-6.87428793e-10 5.24084496e-09 -2.93728733e-09] [ 1.34737373e-09 9.75499397e-11 -2.40393576e-10] [-1.34737373e-09 -9.75499397e-11 2.40393576e-10] [ 7.48909107e-10 -9.11792447e-10 2.95294189e-09] [-7.48909107e-10 9.11792447e-10 -2.95294189e-09] [ 2.44452446e-09 -7.58134474e-10 1.83685214e-09] [-2.44452446e-09 7.58134474e-10 -1.83685214e-09] [ 4.91030864e-09 3.80937970e-09 3.31827140e-09] [-4.91030864e-09 -3.80937970e-09 -3.31827140e-09] [ 2.50361672e-09 4.03289301e-10 2.45571277e-09] [-2.50361672e-09 -4.03289301e-10 -2.45571277e-09] [ 1.54681411e-09 5.56316771e-09 -6.07761800e-10] [-1.54681411e-09 -5.56316771e-09 6.07761800e-10] [-1.65276832e-09 2.67035044e-09 -1.68601034e-09] [ 1.65276832e-09 -2.67035044e-09 1.68601034e-09] [-5.52246426e-10 -7.50873495e-10 5.22397406e-09] [ 5.52246426e-10 7.50873495e-10 -5.22397406e-09] [ 5.75646677e-09 -3.05494272e-09 4.67521948e-09] [-5.75646677e-09 3.05494272e-09 -4.67521948e-09] [-3.96628433e-09 -3.26719483e-10 -2.32292053e-09] [ 3.96628433e-09 3.26719483e-10 2.32292053e-09] [-2.85974069e-09 -4.90981611e-09 -3.22421954e-10] [ 2.85974069e-09 4.90981611e-09 3.22421954e-10] [-1.43870381e-09 2.67616501e-09 -1.10566692e-09] [ 1.43870381e-09 -2.67616501e-09 1.10566692e-09]] stress = [ 9.44546948e-11 -2.99718673e-11 1.78167430e-11 -4.23052198e-11 2.66523995e-11 -1.09382097e-10] energy per atom = -48.32289689539096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0