element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C7D6_oP96_29_2a_9a_7a_6a Parameter names: ['a', 'b/a', 'c/a', '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', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.4777', '0.48250067', '0.63273863', '0.38214454', '0.42077679', '0.79223616', '0.29175578', '0.14075503', '0.71105448', '0.2552847', '0.87234731', '0.64311089', '0.37167733', '0.94247643', '0.61113106', '0.16806565', '0.06750942', '0.79592133', '0.19625557', '0.3119476', '0.81897236', '0.40926348', '0.25057459', '0.61301248', '0.45355737', '0.67182701', '0.80610197', '0.42445227', '0.59335759', '0.62675437', '0.35611989', '0.26779169', '0.97548041', '0.36817499', '0.5167266', '0.0028907454', '0.21409592', '0.17786711', '0.78213641', '0.64389565', '0.33667545', '0.81685464', '0.95931612', '0.042618012', '0.025152511', '0.36253208', '0.40354761', '0.9330822', '0.42478102', '0.57238611', '0.73710353', '0.36143001', '0.27459483', '0.69708468', '0.3054041', '0.97607023', '0.64268861', '0.88011821', '0.0087211178', '0.97451443', '0.99883049', '0.92570227', '0.10926373', '0.00013068089', '0.20040546', '0.99058662', '0.63291396', '0.4712925', '0.90863547', '0.61033222', '0.17346851', '0.84121094', '0.68937009', '0.36917763', '0.70011996'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[3.8214454e-01 4.2077679e-01 7.9223616e-01] [2.9175578e-01 1.4075503e-01 7.1105448e-01] [2.5528470e-01 8.7234731e-01 6.4311089e-01] [3.7167733e-01 9.4247643e-01 6.1113106e-01] [1.6806565e-01 6.7509420e-02 7.9592133e-01] [1.9625557e-01 3.1194760e-01 8.1897236e-01] [4.0926348e-01 2.5057459e-01 6.1301248e-01] [4.5355737e-01 6.7182701e-01 8.0610197e-01] [4.2445227e-01 5.9335759e-01 6.2675437e-01] [3.5611989e-01 2.6779169e-01 9.7548041e-01] [3.6817499e-01 5.1672660e-01 2.8907454e-03] [2.1409592e-01 1.7786711e-01 7.8213641e-01] [6.4389565e-01 3.3667545e-01 8.1685464e-01] [9.5931612e-01 4.2618012e-02 2.5152511e-02] [3.6253208e-01 4.0354761e-01 9.3308220e-01] [4.2478102e-01 5.7238611e-01 7.3710353e-01] [3.6143001e-01 2.7459483e-01 6.9708468e-01] [3.0540410e-01 9.7607023e-01 6.4268861e-01] [8.8011821e-01 8.7211178e-03 9.7451443e-01] [9.9883049e-01 9.2570227e-01 1.0926373e-01] [1.3068089e-04 2.0040546e-01 9.9058662e-01] [6.3291396e-01 4.7129250e-01 9.0863547e-01] [6.1033222e-01 1.7346851e-01 8.4121094e-01] [6.8937009e-01 3.6917763e-01 7.0011996e-01]] spacegroup = 29 cell = [[14.4777, 0, 0], [0, 6.9855, 0], [0, 0, 9.1606]] ========================================= Step Time Energy fmax BFGS: 0 15:11:45 -377.845620 14.683102 BFGS: 1 15:11:45 -381.939822 6.003501 BFGS: 2 15:11:45 -384.727934 5.397799 BFGS: 3 15:11:46 -387.055335 4.340314 BFGS: 4 15:11:46 -388.803580 4.020915 BFGS: 5 15:11:46 -389.720445 10.655738 BFGS: 6 15:11:46 -387.983563 27.421564 BFGS: 7 15:11:46 -391.224287 7.438263 BFGS: 8 15:11:46 -393.654936 7.389554 BFGS: 9 15:11:47 -394.047060 11.341176 BFGS: 10 15:11:47 -394.601512 15.196005 BFGS: 11 15:11:47 -395.679376 7.399933 BFGS: 12 15:11:47 -397.855566 15.296718 BFGS: 13 15:11:48 -399.162836 7.852851 BFGS: 14 15:11:48 -400.991295 5.051464 BFGS: 15 15:11:48 -402.346933 5.732550 BFGS: 16 15:11:49 -403.426536 7.634631 BFGS: 17 15:11:49 -403.782177 8.039968 BFGS: 18 15:11:49 -404.192389 4.963408 BFGS: 19 15:11:50 -404.747696 3.967938 BFGS: 20 15:11:50 -405.197626 6.314881 BFGS: 21 15:11:51 -405.234979 14.119249 BFGS: 22 15:11:51 -406.363667 2.159723 BFGS: 23 15:11:52 -406.736240 4.330881 BFGS: 24 15:11:52 -407.006057 2.714316 BFGS: 25 15:11:53 -407.073001 4.081174 BFGS: 26 15:11:53 -407.309919 1.463705 BFGS: 27 15:11:53 -407.383678 2.328093 BFGS: 28 15:11:54 -407.519220 2.172200 BFGS: 29 15:11:54 -407.621877 1.549056 BFGS: 30 15:11:55 -407.732345 0.996660 BFGS: 31 15:11:55 -407.856286 1.496095 BFGS: 32 15:11:56 -407.959418 1.536589 BFGS: 33 15:11:56 -408.078669 1.870939 BFGS: 34 15:11:56 -408.177598 0.922797 BFGS: 35 15:11:57 -408.287162 1.243859 BFGS: 36 15:11:57 -408.404318 0.964394 BFGS: 37 15:11:57 -408.495137 0.832390 BFGS: 38 15:11:58 -408.571254 0.911520 BFGS: 39 15:11:58 -408.647744 0.847297 BFGS: 40 15:11:58 -408.737073 0.927755 BFGS: 41 15:11:59 -408.814387 0.854529 BFGS: 42 15:11:59 -408.896780 0.828105 BFGS: 43 15:12:00 -408.971589 0.683088 BFGS: 44 15:12:01 -409.050631 0.573656 BFGS: 45 15:12:01 -409.122298 0.441960 BFGS: 46 15:12:02 -409.187858 0.416953 BFGS: 47 15:12:02 -409.250453 0.412895 BFGS: 48 15:12:03 -409.305242 0.386562 BFGS: 49 15:12:03 -409.343011 0.370858 BFGS: 50 15:12:04 -409.390012 0.400636 BFGS: 51 15:12:04 -409.424797 0.472236 BFGS: 52 15:12:05 -409.469030 0.488909 BFGS: 53 15:12:05 -409.507167 0.451201 BFGS: 54 15:12:06 -409.548366 0.396653 BFGS: 55 15:12:06 -409.587416 0.347192 BFGS: 56 15:12:06 -409.627079 0.425186 BFGS: 57 15:12:07 -409.667701 0.419176 BFGS: 58 15:12:08 -409.705832 0.460129 BFGS: 59 15:12:08 -409.731344 0.409565 BFGS: 60 15:12:09 -409.774544 0.597451 BFGS: 61 15:12:10 -409.811240 0.517605 BFGS: 62 15:12:11 -409.850210 0.544490 BFGS: 63 15:12:12 -409.896887 0.423624 BFGS: 64 15:12:13 -409.952671 0.566630 BFGS: 65 15:12:14 -410.001156 0.345397 BFGS: 66 15:12:15 -410.046430 0.633309 BFGS: 67 15:12:15 -410.072014 0.328264 BFGS: 68 15:12:16 -410.130028 0.506899 BFGS: 69 15:12:17 -410.187849 0.501780 BFGS: 70 15:12:17 -410.224446 0.354166 BFGS: 71 15:12:17 -410.253462 0.312068 BFGS: 72 15:12:18 -410.283774 0.277723 BFGS: 73 15:12:18 -410.307156 0.288781 BFGS: 74 15:12:19 -410.329754 0.328105 BFGS: 75 15:12:19 -410.347647 0.450756 BFGS: 76 15:12:20 -410.291763 0.462264 BFGS: 77 15:12:20 -410.312342 0.559558 BFGS: 78 15:12:21 -410.338480 0.494224 BFGS: 79 15:12:21 -410.356951 0.535174 BFGS: 80 15:12:22 -410.378136 0.422116 BFGS: 81 15:12:22 -410.397368 0.468201 BFGS: 82 15:12:22 -410.418659 0.311563 BFGS: 83 15:12:23 -410.441889 0.377800 BFGS: 84 15:12:24 -410.457928 0.337538 BFGS: 85 15:12:24 -410.477970 0.295805 BFGS: 86 15:12:25 -410.502627 0.243795 BFGS: 87 15:12:25 -410.520904 0.271634 BFGS: 88 15:12:26 -410.550387 0.240622 BFGS: 89 15:12:26 -410.578881 0.226873 BFGS: 90 15:12:27 -410.600196 0.339589 BFGS: 91 15:12:27 -410.619724 0.342199 BFGS: 92 15:12:27 -410.647185 2.013407 BFGS: 93 15:12:28 -410.662484 0.616332 BFGS: 94 15:12:28 -410.681813 0.308849 BFGS: 95 15:12:29 -410.699266 0.332477 BFGS: 96 15:12:29 -410.719481 0.381828 BFGS: 97 15:12:29 -410.739576 0.305362 BFGS: 98 15:12:30 -410.762544 0.180672 BFGS: 99 15:12:30 -410.770159 0.266851 BFGS: 100 15:12:30 -410.781514 0.353910 BFGS: 101 15:12:31 -410.794758 0.365643 BFGS: 102 15:12:31 -410.813222 0.351140 BFGS: 103 15:12:32 -410.826574 0.372188 BFGS: 104 15:12:32 -410.832585 0.345031 BFGS: 105 15:12:33 -410.847476 0.319406 BFGS: 106 15:12:33 -410.858717 0.284707 BFGS: 107 15:12:33 -410.869586 0.241812 BFGS: 108 15:12:33 -410.880269 0.205373 BFGS: 109 15:12:34 -410.890661 0.166095 BFGS: 110 15:12:34 -410.900914 0.141033 BFGS: 111 15:12:34 -410.911024 0.128615 BFGS: 112 15:12:34 -410.909563 0.204851 BFGS: 113 15:12:34 -410.918067 0.189614 BFGS: 114 15:12:34 -410.933566 0.115992 BFGS: 115 15:12:35 -410.938747 0.202002 BFGS: 116 15:12:35 -410.946306 0.136202 BFGS: 117 15:12:35 -410.950754 0.229837 BFGS: 118 15:12:35 -410.958704 0.249500 BFGS: 119 15:12:35 -410.972338 0.208459 BFGS: 120 15:12:36 -410.975238 0.264259 BFGS: 121 15:12:36 -410.983434 0.284252 BFGS: 122 15:12:36 -410.998401 0.240938 BFGS: 123 15:12:37 -411.006512 0.278399 BFGS: 124 15:12:37 -411.100199 0.285652 BFGS: 125 15:12:37 -411.121480 0.260409 BFGS: 126 15:12:38 -411.132673 0.234440 BFGS: 127 15:12:38 -411.138650 0.256715 BFGS: 128 15:12:39 -411.157108 0.225278 BFGS: 129 15:12:39 -411.172444 0.212592 BFGS: 130 15:12:40 -411.186994 0.183987 BFGS: 131 15:12:40 -411.210868 0.208699 BFGS: 132 15:12:40 -411.224823 0.210085 BFGS: 133 15:12:40 -411.230192 0.249797 BFGS: 134 15:12:41 -411.239078 0.352385 BFGS: 135 15:12:41 -411.250256 0.293040 BFGS: 136 15:12:42 -411.260209 0.298920 BFGS: 137 15:12:42 -411.267315 0.250560 BFGS: 138 15:12:42 -411.276955 0.225324 BFGS: 139 15:12:43 -411.284461 0.200944 BFGS: 140 15:12:43 -411.292242 0.197285 BFGS: 141 15:12:43 -411.299883 0.194288 BFGS: 142 15:12:44 -411.308825 0.189022 BFGS: 143 15:12:44 -411.314846 0.184645 BFGS: 144 15:12:44 -411.321195 0.175187 BFGS: 145 15:12:45 -411.340149 0.164438 BFGS: 146 15:12:45 -411.333995 0.138201 BFGS: 147 15:12:45 -411.342550 0.138448 BFGS: 148 15:12:46 -411.363238 0.257749 BFGS: 149 15:12:46 -411.365122 0.104245 BFGS: 150 15:12:46 -411.440125 0.455971 BFGS: 151 15:12:47 -411.449606 1.144113 BFGS: 152 15:12:47 -411.484969 1.051158 BFGS: 153 15:12:48 -411.483156 0.210444 BFGS: 154 15:12:48 -411.525232 0.983245 BFGS: 155 15:12:48 -411.550271 0.583789 BFGS: 156 15:12:49 -411.566709 0.348275 BFGS: 157 15:12:49 -411.578610 0.346700 BFGS: 158 15:12:49 -411.602872 0.279377 BFGS: 159 15:12:50 -411.603712 0.326262 BFGS: 160 15:12:50 -411.629073 0.275966 BFGS: 161 15:12:50 -411.627884 0.306276 BFGS: 162 15:12:51 -411.638689 0.311601 BFGS: 163 15:12:51 -411.649011 0.335587 BFGS: 164 15:12:51 -411.659473 0.361418 BFGS: 165 15:12:52 -411.674904 0.410471 BFGS: 166 15:12:52 -411.697714 0.557849 BFGS: 167 15:12:52 -411.713408 0.654679 BFGS: 168 15:12:53 -411.744194 0.846883 BFGS: 169 15:12:53 -411.774931 1.077935 BFGS: 170 15:12:54 -411.800882 1.223796 BFGS: 171 15:12:54 -411.833369 1.238776 BFGS: 172 15:12:54 -411.859296 1.090620 BFGS: 173 15:12:54 -411.885462 0.984657 BFGS: 174 15:12:55 -411.915360 0.945813 BFGS: 175 15:12:55 -411.949377 0.976814 BFGS: 176 15:12:55 -411.984554 0.998811 BFGS: 177 15:12:56 -412.012654 1.026040 BFGS: 178 15:12:56 -412.048435 1.045899 BFGS: 179 15:12:56 -412.075868 1.069420 BFGS: 180 15:12:56 -412.110740 1.093214 BFGS: 181 15:12:57 -412.149354 1.116890 BFGS: 182 15:12:57 -412.177307 1.142646 BFGS: 183 15:12:57 -412.204026 1.169062 BFGS: 184 15:12:58 -412.234767 1.195990 BFGS: 185 15:12:58 -412.276148 1.224395 BFGS: 186 15:12:58 -412.304031 1.258717 BFGS: 187 15:12:58 -412.332073 1.287416 BFGS: 188 15:12:59 -412.362189 1.317349 BFGS: 189 15:12:59 -412.491224 1.345128 BFGS: 190 15:12:59 -412.522825 1.372694 BFGS: 191 15:13:00 -412.545410 1.406306 BFGS: 192 15:13:00 -412.571932 1.435480 BFGS: 193 15:13:00 -412.603592 1.471107 BFGS: 194 15:13:01 -412.642136 1.503072 BFGS: 195 15:13:01 -412.674643 1.530637 BFGS: 196 15:13:01 -412.702380 1.556255 BFGS: 197 15:13:01 -412.738681 1.578524 BFGS: 198 15:13:02 -412.773765 1.596664 BFGS: 199 15:13:02 -412.810338 1.609488 BFGS: 200 15:13:02 -412.847344 1.616656 BFGS: 201 15:13:03 -412.881417 1.616622 BFGS: 202 15:13:03 -412.920776 1.636704 BFGS: 203 15:13:03 -412.960354 1.681866 BFGS: 204 15:13:03 -413.000888 1.728433 BFGS: 205 15:13:04 -413.041506 1.773201 BFGS: 206 15:13:04 -413.082511 1.810051 BFGS: 207 15:13:04 -413.123881 1.832493 BFGS: 208 15:13:04 -413.168471 1.835124 BFGS: 209 15:13:05 -413.211613 1.815438 BFGS: 210 15:13:05 -413.255809 1.773851 BFGS: 211 15:13:05 -413.301189 1.712473 BFGS: 212 15:13:06 -413.357108 1.635752 BFGS: 213 15:13:06 -413.418562 1.549126 BFGS: 214 15:13:06 -413.481159 1.458148 BFGS: 215 15:13:07 -413.558640 1.364514 BFGS: 216 15:13:07 -413.644238 1.262411 BFGS: 217 15:13:07 -413.730356 1.123092 BFGS: 218 15:13:07 -413.815953 1.015351 BFGS: 219 15:13:08 -413.903919 0.955156 BFGS: 220 15:13:08 -413.992753 0.965688 BFGS: 221 15:13:08 -414.135711 0.895509 BFGS: 222 15:13:09 -414.225686 0.662520 BFGS: 223 15:13:09 -414.309020 0.855701 BFGS: 224 15:13:09 -414.356405 0.982023 BFGS: 225 15:13:10 -414.427795 0.742626 BFGS: 226 15:13:10 -414.468778 0.610554 BFGS: 227 15:13:10 -414.515418 0.619314 BFGS: 228 15:13:10 -414.542755 0.749050 BFGS: 229 15:13:11 -414.563952 0.700610 BFGS: 230 15:13:11 -414.571777 0.631039 BFGS: 231 15:13:11 -414.589651 0.534137 BFGS: 232 15:13:12 -414.608175 0.460233 BFGS: 233 15:13:12 -414.621420 0.415852 BFGS: 234 15:13:12 -414.640909 0.428012 BFGS: 235 15:13:12 -414.664149 0.424953 BFGS: 236 15:13:13 -414.688907 0.331577 BFGS: 237 15:13:13 -414.708850 0.340001 BFGS: 238 15:13:13 -414.728155 0.295658 BFGS: 239 15:13:14 -414.744478 0.308760 BFGS: 240 15:13:14 -414.668949 0.329602 BFGS: 241 15:13:14 -414.673363 0.423111 BFGS: 242 15:13:14 -414.688892 0.270680 BFGS: 243 15:13:15 -414.697218 0.232662 BFGS: 244 15:13:15 -414.705796 0.224861 BFGS: 245 15:13:15 -414.717077 0.212439 BFGS: 246 15:13:16 -414.731760 0.226101 BFGS: 247 15:13:16 -414.749806 0.258892 BFGS: 248 15:13:16 -414.758597 0.244597 BFGS: 249 15:13:16 -414.770438 0.323650 BFGS: 250 15:13:17 -414.779740 0.267428 BFGS: 251 15:13:17 -414.767746 0.299163 BFGS: 252 15:13:17 -414.781617 0.224201 BFGS: 253 15:13:18 -414.789845 0.240079 BFGS: 254 15:13:18 -414.813569 0.405164 BFGS: 255 15:13:18 -414.815015 0.275521 BFGS: 256 15:13:18 -414.826297 0.401550 BFGS: 257 15:13:19 -414.824365 0.219475 BFGS: 258 15:13:19 -414.830913 0.180448 BFGS: 259 15:13:19 -414.847913 0.221418 BFGS: 260 15:13:20 -414.851405 0.197752 BFGS: 261 15:13:20 -414.852900 0.137289 BFGS: 262 15:13:20 -414.855274 0.156145 BFGS: 263 15:13:20 -414.856239 0.165136 BFGS: 264 15:13:21 -414.864365 0.220722 BFGS: 265 15:13:21 -414.866863 0.179532 BFGS: 266 15:13:21 -414.866158 0.151509 BFGS: 267 15:13:22 -414.865443 0.180047 BFGS: 268 15:13:22 -414.867210 0.187730 BFGS: 269 15:13:22 -414.874308 0.257916 BFGS: 270 15:13:23 -414.879232 0.188899 BFGS: 271 15:13:23 -414.874579 0.151391 BFGS: 272 15:13:23 -414.875664 0.128033 BFGS: 273 15:13:24 -414.868225 0.324265 BFGS: 274 15:13:24 -414.884131 0.194278 BFGS: 275 15:13:24 -414.878634 0.165188 BFGS: 276 15:13:25 -414.879827 0.130394 BFGS: 277 15:13:25 -414.880476 0.256124 BFGS: 278 15:13:25 -414.882821 0.192970 BFGS: 279 15:13:26 -414.869784 0.258020 BFGS: 280 15:13:26 -414.882547 0.156308 BFGS: 281 15:13:26 -414.875492 0.279023 BFGS: 282 15:13:27 -414.883734 0.118056 BFGS: 283 15:13:27 -414.878743 0.172713 BFGS: 284 15:13:27 -414.861115 0.295786 BFGS: 285 15:13:27 -414.886428 0.259259 BFGS: 286 15:13:28 -414.887303 0.161843 BFGS: 287 15:13:28 -414.881808 0.175490 BFGS: 288 15:13:28 -414.877763 0.244765 BFGS: 289 15:13:29 -414.881631 0.203709 BFGS: 290 15:13:29 -414.873570 0.203620 BFGS: 291 15:13:29 -414.885613 0.116299 BFGS: 292 15:13:30 -414.880522 0.224454 BFGS: 293 15:13:30 -414.869126 0.216494 BFGS: 294 15:13:30 -414.882365 0.277258 BFGS: 295 15:13:30 -414.886535 0.161306 BFGS: 296 15:13:31 -414.880015 0.208801 BFGS: 297 15:13:31 -414.878433 0.205481 BFGS: 298 15:13:31 -414.887771 0.146099 BFGS: 299 15:13:32 -414.888205 0.142278 BFGS: 300 15:13:32 -414.868699 0.242340 BFGS: 301 15:13:32 -414.871551 0.200697 BFGS: 302 15:13:33 -414.884048 0.254495 BFGS: 303 15:13:33 -414.888699 0.153956 BFGS: 304 15:13:33 -414.868132 0.242009 BFGS: 305 15:13:33 -414.880197 0.198106 BFGS: 306 15:13:34 -414.884418 0.130886 BFGS: 307 15:13:34 -414.873536 0.146752 BFGS: 308 15:13:34 -414.881178 0.259750 BFGS: 309 15:13:35 -414.892548 0.194793 BFGS: 310 15:13:35 -414.879226 0.121176 BFGS: 311 15:13:35 -414.890861 0.120150 BFGS: 312 15:13:35 -414.880677 0.223166 BFGS: 313 15:13:36 -414.893146 0.189127 BFGS: 314 15:13:36 -414.889797 0.139242 BFGS: 315 15:13:36 -414.891144 0.122085 BFGS: 316 15:13:36 -414.868777 0.245028 BFGS: 317 15:13:36 -414.878679 0.191015 BFGS: 318 15:13:37 -414.890870 0.118964 BFGS: 319 15:13:37 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0.074475 BFGS: 9852 15:41:07 -414.885288 0.225181 BFGS: 9853 15:41:07 -414.893593 0.158233 BFGS: 9854 15:41:07 -414.898121 0.078894 BFGS: 9855 15:41:07 -414.899176 0.074274 BFGS: 9856 15:41:07 -414.885244 0.225300 BFGS: 9857 15:41:08 -414.893578 0.158305 BFGS: 9858 15:41:08 -414.898128 0.078820 BFGS: 9859 15:41:08 -414.899185 0.074154 BFGS: 9860 15:41:08 -414.885216 0.225363 BFGS: 9861 15:41:08 -414.885737 0.160296 BFGS: 9862 15:41:08 -414.897953 0.080787 BFGS: 9863 15:41:09 -414.899084 0.075639 BFGS: 9864 15:41:09 -414.885511 0.224794 BFGS: 9865 15:41:09 -414.893681 0.157842 BFGS: 9866 15:41:09 -414.898050 0.079828 BFGS: 9867 15:41:09 -414.899110 0.075294 BFGS: 9868 15:41:09 -414.885434 0.224969 BFGS: 9869 15:41:09 -414.893652 0.157973 BFGS: 9870 15:41:09 -414.898072 0.079548 BFGS: 9871 15:41:10 -414.899132 0.074974 BFGS: 9872 15:41:10 -414.885371 0.225050 BFGS: 9873 15:41:10 -414.893629 0.158069 BFGS: 9874 15:41:10 -414.898089 0.079343 BFGS: 9875 15:41:10 -414.899149 0.074733 BFGS: 9876 15:41:10 -414.885321 0.225137 BFGS: 9877 15:41:10 -414.893611 0.158153 BFGS: 9878 15:41:10 -414.898102 0.079172 BFGS: 9879 15:41:10 -414.899162 0.074545 BFGS: 9880 15:41:10 -414.885281 0.225258 BFGS: 9881 15:41:10 -414.893597 0.158212 BFGS: 9882 15:41:11 -414.898112 0.079074 BFGS: 9883 15:41:11 -414.899172 0.074402 BFGS: 9884 15:41:11 -414.885251 0.225237 BFGS: 9885 15:41:11 -414.893586 0.158271 BFGS: 9886 15:41:11 -414.898114 0.079046 BFGS: 9887 15:41:11 -414.899177 0.074347 BFGS: 9888 15:41:11 -414.885236 0.225306 BFGS: 9889 15:41:11 -414.885751 0.160303 BFGS: 9890 15:41:11 -414.897934 0.081077 BFGS: 9891 15:41:11 -414.899072 0.075876 BFGS: 9892 15:41:12 -414.885540 0.224714 BFGS: 9893 15:41:12 -414.893698 0.157758 BFGS: 9894 15:41:12 -414.898029 0.080148 BFGS: 9895 15:41:12 -414.899096 0.075564 BFGS: 9896 15:41:12 -414.885471 0.224836 BFGS: 9897 15:41:12 -414.893673 0.157882 BFGS: 9898 15:41:12 -414.898049 0.079886 BFGS: 9899 15:41:12 -414.899115 0.075285 BFGS: 9900 15:41:12 -414.885415 0.224985 BFGS: 9901 15:41:12 -414.893652 0.157965 BFGS: 9902 15:41:13 -414.898065 0.079688 BFGS: 9903 15:41:13 -414.899131 0.075061 BFGS: 9904 15:41:13 -414.885370 0.225026 BFGS: 9905 15:41:13 -414.893636 0.158040 BFGS: 9906 15:41:13 -414.898077 0.079552 BFGS: 9907 15:41:13 -414.899143 0.074898 BFGS: 9908 15:41:13 -414.885335 0.225091 BFGS: 9909 15:41:13 -414.893623 0.158095 BFGS: 9910 15:41:13 -414.898086 0.079456 BFGS: 9911 15:41:13 -414.899152 0.074775 BFGS: 9912 15:41:13 -414.885307 0.225142 BFGS: 9913 15:41:14 -414.893613 0.158138 BFGS: 9914 15:41:14 -414.898092 0.079404 BFGS: 9915 15:41:14 -414.899159 0.074693 BFGS: 9916 15:41:14 -414.885287 0.225176 BFGS: 9917 15:41:14 -414.893606 0.158174 BFGS: 9918 15:41:14 -414.898096 0.079362 BFGS: 9919 15:41:14 -414.899163 0.074637 BFGS: 9920 15:41:14 -414.885273 0.225206 BFGS: 9921 15:41:14 -414.893602 0.158196 BFGS: 9922 15:41:14 -414.898097 0.079353 BFGS: 9923 15:41:14 -414.899165 0.074620 BFGS: 9924 15:41:15 -414.885265 0.225256 BFGS: 9925 15:41:15 -414.893600 0.158208 BFGS: 9926 15:41:15 -414.898095 0.079392 BFGS: 9927 15:41:15 -414.899165 0.074639 BFGS: 9928 15:41:15 -414.885265 0.225260 BFGS: 9929 15:41:15 -414.893601 0.158207 BFGS: 9930 15:41:15 -414.898090 0.079469 BFGS: 9931 15:41:15 -414.899163 0.074690 BFGS: 9932 15:41:15 -414.885272 0.225212 BFGS: 9933 15:41:16 -414.893605 0.158190 BFGS: 9934 15:41:16 -414.898091 0.079473 BFGS: 9935 15:41:16 -414.899162 0.074703 BFGS: 9936 15:41:16 -414.885272 0.225204 BFGS: 9937 15:41:16 -414.893605 0.158190 BFGS: 9938 15:41:16 -414.898089 0.079512 BFGS: 9939 15:41:16 -414.899161 0.074731 BFGS: 9940 15:41:16 -414.885275 0.225198 BFGS: 9941 15:41:16 -414.893607 0.158181 BFGS: 9942 15:41:16 -414.898087 0.079543 BFGS: 9943 15:41:16 -414.899160 0.074767 BFGS: 9944 15:41:17 -414.885278 0.225225 BFGS: 9945 15:41:17 -414.893609 0.158170 BFGS: 9946 15:41:17 -414.898084 0.079587 BFGS: 9947 15:41:17 -414.899158 0.074797 BFGS: 9948 15:41:17 -414.885282 0.225182 BFGS: 9949 15:41:18 -414.893612 0.158160 BFGS: 9950 15:41:18 -414.898082 0.079627 BFGS: 9951 15:41:18 -414.899157 0.074832 BFGS: 9952 15:41:18 -414.885286 0.225171 BFGS: 9953 15:41:19 -414.893614 0.158149 BFGS: 9954 15:41:19 -414.898080 0.079668 BFGS: 9955 15:41:19 -414.899155 0.074868 BFGS: 9956 15:41:19 -414.885291 0.225160 BFGS: 9957 15:41:20 -414.893617 0.158136 BFGS: 9958 15:41:20 -414.898077 0.079710 BFGS: 9959 15:41:20 -414.899153 0.074907 BFGS: 9960 15:41:20 -414.885297 0.225148 BFGS: 9961 15:41:21 -414.893620 0.158123 BFGS: 9962 15:41:21 -414.898074 0.079755 BFGS: 9963 15:41:21 -414.899151 0.074947 BFGS: 9964 15:41:21 -414.885302 0.225134 BFGS: 9965 15:41:22 -414.893623 0.158109 BFGS: 9966 15:41:22 -414.898071 0.079801 BFGS: 9967 15:41:22 -414.899148 0.074989 BFGS: 9968 15:41:22 -414.885308 0.225122 BFGS: 9969 15:41:23 -414.893626 0.158094 BFGS: 9970 15:41:23 -414.898068 0.079849 BFGS: 9971 15:41:23 -414.899146 0.075033 BFGS: 9972 15:41:23 -414.885315 0.225106 BFGS: 9973 15:41:24 -414.893630 0.158078 BFGS: 9974 15:41:24 -414.898065 0.079898 BFGS: 9975 15:41:24 -414.899143 0.075079 BFGS: 9976 15:41:24 -414.885322 0.225090 BFGS: 9977 15:41:25 -414.893633 0.158062 BFGS: 9978 15:41:25 -414.898061 0.079949 BFGS: 9979 15:41:25 -414.899141 0.075126 BFGS: 9980 15:41:26 -414.885329 0.225079 BFGS: 9981 15:41:26 -414.893637 0.158045 BFGS: 9982 15:41:26 -414.898058 0.079998 BFGS: 9983 15:41:27 -414.899138 0.075174 BFGS: 9984 15:41:27 -414.885337 0.225056 BFGS: 9985 15:41:28 -414.893640 0.158027 BFGS: 9986 15:41:28 -414.898054 0.080055 BFGS: 9987 15:41:28 -414.899135 0.075224 BFGS: 9988 15:41:29 -414.885345 0.225036 BFGS: 9989 15:41:29 -414.893644 0.158009 BFGS: 9990 15:41:29 -414.898051 0.080110 BFGS: 9991 15:41:30 -414.899132 0.075276 BFGS: 9992 15:41:30 -414.885353 0.225017 BFGS: 9993 15:41:30 -414.893648 0.157991 BFGS: 9994 15:41:30 -414.898047 0.080166 BFGS: 9995 15:41:30 -414.899129 0.075328 BFGS: 9996 15:41:30 -414.885362 0.224997 BFGS: 9997 15:41:31 -414.893652 0.157971 BFGS: 9998 15:41:31 -414.898043 0.080224 BFGS: 9999 15:41:31 -414.899126 0.075382 BFGS: 10000 15:41:31 -414.885371 0.224975 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.19230713775355573 eV/Angstrom Maximum stress component: 0.002388022027629737 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.03791784e-01 4.29299987e-01 8.07929061e-01] [5.96208216e-01 5.70700013e-01 3.07929061e-01] [9.03791784e-01 5.70700013e-01 8.07929061e-01] [9.62082163e-02 4.29299987e-01 3.07929061e-01] [3.10019582e-01 1.27733717e-01 6.98711288e-01] [6.89980418e-01 8.72266283e-01 1.98711288e-01] [8.10019582e-01 8.72266283e-01 6.98711288e-01] [1.89980418e-01 1.27733717e-01 1.98711288e-01] [2.53109421e-01 8.20900576e-01 6.26470499e-01] [7.46890579e-01 1.79099424e-01 1.26470499e-01] [7.53109421e-01 1.79099424e-01 6.26470499e-01] [2.46890579e-01 8.20900576e-01 1.26470499e-01] [4.03628724e-01 9.41562280e-01 5.70577062e-01] [5.96371276e-01 5.84377203e-02 7.05770618e-02] [9.03628724e-01 5.84377203e-02 5.70577062e-01] [9.63712758e-02 9.41562280e-01 7.05770618e-02] [1.72346297e-01 9.99466852e-01 7.45246843e-01] [8.27653703e-01 5.33147503e-04 2.45246843e-01] [6.72346297e-01 5.33147503e-04 7.45246843e-01] [3.27653703e-01 9.99466852e-01 2.45246843e-01] [2.08702105e-01 3.23302379e-01 8.45189349e-01] [7.91297895e-01 6.76697621e-01 3.45189349e-01] [7.08702105e-01 6.76697621e-01 8.45189349e-01] [2.91297895e-01 3.23302379e-01 3.45189349e-01] [4.40056636e-01 2.67612701e-01 5.82691519e-01] [5.59943364e-01 7.32387299e-01 8.26915193e-02] [9.40056636e-01 7.32387299e-01 5.82691519e-01] [5.99433644e-02 2.67612701e-01 8.26915193e-02] [4.87677055e-01 7.25781850e-01 8.50004875e-01] [5.12322945e-01 2.74218150e-01 3.50004875e-01] [9.87677055e-01 2.74218150e-01 8.50004875e-01] [1.23229448e-02 7.25781850e-01 3.50004875e-01] [4.87707940e-01 5.57199617e-01 6.47818880e-01] [5.12292060e-01 4.42800383e-01 1.47818880e-01] [9.87707940e-01 4.42800383e-01 6.47818880e-01] [1.22920603e-02 5.57199617e-01 1.47818880e-01] [3.25624092e-01 2.74226090e-01 9.89331541e-01] [6.74375908e-01 7.25773910e-01 4.89331541e-01] [8.25624092e-01 7.25773910e-01 9.89331541e-01] [1.74375908e-01 2.74226090e-01 4.89331541e-01] [3.86090633e-01 5.93821640e-01 1.84756271e-02] [6.13909367e-01 4.06178360e-01 5.18475627e-01] [8.86090633e-01 4.06178360e-01 1.84756271e-02] [1.13909367e-01 5.93821640e-01 5.18475627e-01] [2.28124014e-01 1.56383449e-01 7.67407221e-01] [7.71875986e-01 8.43616551e-01 2.67407221e-01] [7.28124014e-01 8.43616551e-01 7.67407221e-01] [2.71875986e-01 1.56383449e-01 2.67407221e-01] [6.67065941e-01 3.45871136e-01 8.19162390e-01] [3.32934059e-01 6.54128864e-01 3.19162390e-01] [1.67065941e-01 6.54128864e-01 8.19162390e-01] [8.32934059e-01 3.45871136e-01 3.19162390e-01] [9.31694929e-01 1.65525733e-04 2.67016292e-02] [6.83050707e-02 9.99834474e-01 5.26701629e-01] [4.31694929e-01 9.99834474e-01 2.67016292e-02] [5.68305071e-01 1.65525733e-04 5.26701629e-01] [3.64645059e-01 4.34949482e-01 9.46300071e-01] [6.35354941e-01 5.65050518e-01 4.46300071e-01] [8.64645059e-01 5.65050518e-01 9.46300071e-01] [1.35354941e-01 4.34949482e-01 4.46300071e-01] [4.65002722e-01 5.75373856e-01 7.58426952e-01] [5.34997278e-01 4.24626144e-01 2.58426952e-01] [9.65002722e-01 4.24626144e-01 7.58426952e-01] [3.49972777e-02 5.75373856e-01 2.58426952e-01] [3.85274658e-01 2.74977423e-01 7.04098246e-01] [6.14725342e-01 7.25022577e-01 2.04098246e-01] [8.85274658e-01 7.25022577e-01 7.04098246e-01] [1.14725342e-01 2.74977423e-01 2.04098246e-01] [3.24169365e-01 9.53100982e-01 6.20206453e-01] [6.75830635e-01 4.68990180e-02 1.20206453e-01] [8.24169365e-01 4.68990180e-02 6.20206453e-01] [1.75830635e-01 9.53100982e-01 1.20206453e-01] [8.43286095e-01 9.68301945e-01 2.06033308e-03] [1.56713905e-01 3.16980549e-02 5.02060333e-01] [3.43286095e-01 3.16980549e-02 2.06033308e-03] [6.56713905e-01 9.68301945e-01 5.02060333e-01] [9.91215857e-01 8.56659051e-01 5.57364914e-02] [8.78414311e-03 1.43340949e-01 5.55736491e-01] [4.91215857e-01 1.43340949e-01 5.57364914e-02] [5.08784143e-01 8.56659051e-01 5.55736491e-01] [9.66504385e-01 2.37790963e-01 1.36227943e-02] [3.34956146e-02 7.62209037e-01 5.13622794e-01] [4.66504385e-01 7.62209037e-01 1.36227943e-02] [5.33495615e-01 2.37790963e-01 5.13622794e-01] [6.46120541e-01 5.06467909e-01 9.04090776e-01] [3.53879459e-01 4.93532091e-01 4.04090776e-01] [1.46120541e-01 4.93532091e-01 9.04090776e-01] [8.53879459e-01 5.06467909e-01 4.04090776e-01] [6.29847444e-01 1.63680100e-01 8.47182347e-01] [3.70152556e-01 8.36319900e-01 3.47182347e-01] [1.29847444e-01 8.36319900e-01 8.47182347e-01] [8.70152556e-01 1.63680100e-01 3.47182347e-01] [7.26723438e-01 3.74347386e-01 7.07657738e-01] [2.73276562e-01 6.25652614e-01 2.07657738e-01] [2.26723438e-01 6.25652614e-01 7.07657738e-01] [7.73276562e-01 3.74347386e-01 2.07657738e-01]] cellpar = Cell([14.040611572646924, 6.3830278757766425, 8.884933601870921]) forces = [[-1.25137643e-02 -1.15771909e-02 7.38493473e-03] [ 1.25137643e-02 1.15771909e-02 7.38493473e-03] [-1.25137643e-02 1.15771909e-02 7.38493473e-03] [ 1.25137643e-02 -1.15771909e-02 7.38493473e-03] [-4.50213992e-05 -1.80307554e-03 -1.00804321e-03] [ 4.50213992e-05 1.80307554e-03 -1.00804321e-03] [-4.50213992e-05 1.80307554e-03 -1.00804321e-03] [ 4.50213992e-05 -1.80307554e-03 -1.00804321e-03] [ 3.34191016e-03 7.61662391e-04 -6.14074543e-04] [-3.34191016e-03 -7.61662391e-04 -6.14074543e-04] [ 3.34191016e-03 -7.61662391e-04 -6.14074543e-04] [-3.34191016e-03 7.61662391e-04 -6.14074543e-04] [-3.16382790e-03 -5.09278595e-04 1.83159440e-03] [ 3.16382790e-03 5.09278595e-04 1.83159440e-03] [-3.16382790e-03 5.09278595e-04 1.83159440e-03] [ 3.16382790e-03 -5.09278595e-04 1.83159440e-03] [ 1.91471572e-02 -1.32706490e-02 1.53566558e-01] [-1.91471572e-02 1.32706490e-02 1.53566558e-01] [ 1.91471572e-02 1.32706490e-02 1.53566558e-01] [-1.91471572e-02 -1.32706490e-02 1.53566558e-01] [-1.73467699e-03 -1.42029853e-03 -1.03764046e-03] [ 1.73467699e-03 1.42029853e-03 -1.03764046e-03] [-1.73467699e-03 1.42029853e-03 -1.03764046e-03] [ 1.73467699e-03 -1.42029853e-03 -1.03764046e-03] [-2.30676553e-03 -6.84195330e-04 -2.29211494e-03] [ 2.30676553e-03 6.84195330e-04 -2.29211494e-03] [-2.30676553e-03 6.84195330e-04 -2.29211494e-03] [ 2.30676553e-03 -6.84195330e-04 -2.29211494e-03] [-1.47382574e-03 2.31810097e-03 -6.61819710e-03] [ 1.47382574e-03 -2.31810097e-03 -6.61819710e-03] [-1.47382574e-03 -2.31810097e-03 -6.61819710e-03] [ 1.47382574e-03 2.31810097e-03 -6.61819710e-03] [ 3.54062361e-03 6.60847008e-03 -5.19416418e-03] [-3.54062361e-03 -6.60847008e-03 -5.19416418e-03] [ 3.54062361e-03 -6.60847008e-03 -5.19416418e-03] [-3.54062361e-03 6.60847008e-03 -5.19416418e-03] [-2.85677773e-04 2.48177498e-03 -3.93941091e-04] [ 2.85677773e-04 -2.48177498e-03 -3.93941091e-04] [-2.85677773e-04 -2.48177498e-03 -3.93941091e-04] [ 2.85677773e-04 2.48177498e-03 -3.93941091e-04] [-2.93188767e-03 -1.31037648e-03 1.32386767e-03] [ 2.93188767e-03 1.31037648e-03 1.32386767e-03] [-2.93188767e-03 1.31037648e-03 1.32386767e-03] [ 2.93188767e-03 -1.31037648e-03 1.32386767e-03] [-8.55545168e-03 -1.47837435e-02 -2.97630917e-03] [ 8.55545168e-03 1.47837435e-02 -2.97630917e-03] [-8.55545168e-03 1.47837435e-02 -2.97630917e-03] [ 8.55545168e-03 -1.47837435e-02 -2.97630917e-03] [ 2.26108437e-04 -2.81091708e-03 -1.76542969e-03] [-2.26108437e-04 2.81091708e-03 -1.76542969e-03] [ 2.26108437e-04 2.81091708e-03 -1.76542969e-03] [-2.26108437e-04 -2.81091708e-03 -1.76542969e-03] [ 3.15802605e-04 -3.52312088e-03 1.19352932e-03] [-3.15802605e-04 3.52312088e-03 1.19352932e-03] [ 3.15802605e-04 3.52312088e-03 1.19352932e-03] [-3.15802605e-04 -3.52312088e-03 1.19352932e-03] [-4.26276978e-03 -3.17757406e-03 6.13702752e-03] [ 4.26276978e-03 3.17757406e-03 6.13702752e-03] [-4.26276978e-03 3.17757406e-03 6.13702752e-03] [ 4.26276978e-03 -3.17757406e-03 6.13702752e-03] [ 4.95131544e-02 1.17647319e-01 -1.13493953e-01] [-4.95131544e-02 -1.17647319e-01 -1.13493953e-01] [ 4.95131544e-02 -1.17647319e-01 -1.13493953e-01] [-4.95131544e-02 1.17647319e-01 -1.13493953e-01] [-6.67067093e-03 -5.83278854e-03 -1.33572288e-03] [ 6.67067093e-03 5.83278854e-03 -1.33572288e-03] [-6.67067093e-03 5.83278854e-03 -1.33572288e-03] [ 6.67067093e-03 -5.83278854e-03 -1.33572288e-03] [-1.81670190e-01 8.60406760e-02 1.19311524e-01] [ 1.81670190e-01 -8.60406760e-02 1.19311524e-01] [-1.81670190e-01 -8.60406760e-02 1.19311524e-01] [ 1.81670190e-01 8.60406760e-02 1.19311524e-01] [-1.19505977e-01 1.74020567e-02 -7.90979768e-02] [ 1.19505977e-01 -1.74020567e-02 -7.90979768e-02] [-1.19505977e-01 -1.74020567e-02 -7.90979768e-02] [ 1.19505977e-01 1.74020567e-02 -7.90979768e-02] [ 3.95696397e-02 -1.11092188e-01 1.06094138e-01] [-3.95696397e-02 1.11092188e-01 1.06094138e-01] [ 3.95696397e-02 1.11092188e-01 1.06094138e-01] [-3.95696397e-02 -1.11092188e-01 1.06094138e-01] [ 3.70715809e-03 -7.17659782e-03 1.15544873e-02] [-3.70715809e-03 7.17659782e-03 1.15544873e-02] [ 3.70715809e-03 7.17659782e-03 1.15544873e-02] [-3.70715809e-03 -7.17659782e-03 1.15544873e-02] [ 3.32870964e-03 -3.10438876e-03 1.90652514e-03] [-3.32870964e-03 3.10438876e-03 1.90652514e-03] [ 3.32870964e-03 3.10438876e-03 1.90652514e-03] [-3.32870964e-03 -3.10438876e-03 1.90652514e-03] [-3.15769084e-02 4.37016963e-02 -1.92307138e-01] [ 3.15769084e-02 -4.37016963e-02 -1.92307138e-01] [-3.15769084e-02 -4.37016963e-02 -1.92307138e-01] [ 3.15769084e-02 4.37016963e-02 -1.92307138e-01] [-1.33142426e-03 -9.53012775e-04 -2.16948163e-03] [ 1.33142426e-03 9.53012775e-04 -2.16948163e-03] [-1.33142426e-03 9.53012775e-04 -2.16948163e-03] [ 1.33142426e-03 -9.53012775e-04 -2.16948163e-03]] stress = [ 0.0005962 0.00200764 -0.00238802 0. 0. 0. ] energy per atom = -4.2608646571569535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0