element(s): ['C', 'N'] AFLOW prototype label: AB_oP16_61_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4135', '1.1080689', '1.1273252', '0.91282667', '0.031712263', '0.95422764', '0.7646566', '0.085501238', '0.87642873'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.91282667 0.03171226 0.95422764] [0.7646566 0.08550124 0.87642873]] spacegroup = 61 cell = [[6.4135, 0, 0], [0, 7.1066, 0], [0, 0, 7.2301]] ========================================= Step Time Energy fmax BFGS: 0 11:00:21 -93.515160 16.114741 BFGS: 1 11:00:21 -98.110271 22.974369 BFGS: 2 11:00:21 -101.659978 5.281256 BFGS: 3 11:00:22 -102.080540 5.485624 BFGS: 4 11:00:22 -101.978128 9.002507 BFGS: 5 11:00:22 -102.203889 1.504894 BFGS: 6 11:00:22 -102.228674 1.309111 BFGS: 7 11:00:22 -102.238258 0.064308 BFGS: 8 11:00:22 -102.238450 0.064921 BFGS: 9 11:00:22 -102.248383 0.098744 BFGS: 10 11:00:22 -102.258210 0.162381 BFGS: 11 11:00:22 -102.267930 0.235232 BFGS: 12 11:00:22 -102.277533 0.303634 BFGS: 13 11:00:22 -102.287003 0.368624 BFGS: 14 11:00:22 -102.296325 0.430287 BFGS: 15 11:00:22 -102.305484 0.488243 BFGS: 16 11:00:22 -102.314464 0.541885 BFGS: 17 11:00:22 -102.323248 0.590500 BFGS: 18 11:00:22 -102.331820 0.633352 BFGS: 19 11:00:22 -102.340161 0.669732 BFGS: 20 11:00:22 -102.348252 0.698993 BFGS: 21 11:00:22 -102.356071 0.720563 BFGS: 22 11:00:22 -102.363593 0.733967 BFGS: 23 11:00:22 -102.370793 0.738818 BFGS: 24 11:00:22 -102.377641 0.734813 BFGS: 25 11:00:22 -102.384103 0.721724 BFGS: 26 11:00:22 -102.390145 0.699380 BFGS: 27 11:00:22 -102.395726 0.667645 BFGS: 28 11:00:22 -102.398376 0.630362 BFGS: 29 11:00:22 -102.398648 0.441430 BFGS: 30 11:00:22 -102.400030 0.318220 BFGS: 31 11:00:22 -102.396796 0.316684 BFGS: 32 11:00:22 -102.401389 0.275075 BFGS: 33 11:00:22 -102.397457 0.258606 BFGS: 34 11:00:22 -102.399920 0.115556 BFGS: 35 11:00:22 -102.400146 0.311611 BFGS: 36 11:00:22 -102.402208 0.046695 BFGS: 37 11:00:22 -102.403325 0.289959 BFGS: 38 11:00:22 -102.403181 0.040957 BFGS: 39 11:00:22 -102.403869 0.054076 BFGS: 40 11:00:22 -102.408041 0.303008 BFGS: 41 11:00:22 -102.411717 0.307982 BFGS: 42 11:00:22 -102.415243 0.307350 BFGS: 43 11:00:22 -102.418598 0.302692 BFGS: 44 11:00:22 -102.421754 0.295248 BFGS: 45 11:00:22 -102.424691 0.286035 BFGS: 46 11:00:22 -102.427399 0.275958 BFGS: 47 11:00:22 -102.429887 0.265903 BFGS: 48 11:00:22 -102.432177 0.295728 BFGS: 49 11:00:22 -102.434199 0.342200 BFGS: 50 11:00:22 -102.435456 0.363420 BFGS: 51 11:00:22 -102.436417 0.337324 BFGS: 52 11:00:22 -102.437097 0.251549 BFGS: 53 11:00:22 -102.437448 0.134648 BFGS: 54 11:00:22 -102.437659 0.052307 BFGS: 55 11:00:22 -102.437805 0.043389 BFGS: 56 11:00:22 -102.437867 0.043668 BFGS: 57 11:00:22 -102.437926 0.040811 BFGS: 58 11:00:22 -102.438050 0.046674 BFGS: 59 11:00:22 -102.438359 0.062726 BFGS: 60 11:00:22 -102.439115 0.105879 BFGS: 61 11:00:22 -102.440563 0.304850 BFGS: 62 11:00:23 -102.442523 0.496304 BFGS: 63 11:00:23 -102.446533 0.572749 BFGS: 64 11:00:23 -102.450079 0.260061 BFGS: 65 11:00:23 -102.451495 0.383986 BFGS: 66 11:00:23 -102.453073 0.349863 BFGS: 67 11:00:23 -102.454590 0.340264 BFGS: 68 11:00:23 -102.456138 0.278123 BFGS: 69 11:00:23 -102.457505 0.317025 BFGS: 70 11:00:23 -102.458914 0.102479 BFGS: 71 11:00:23 -102.459701 0.328148 BFGS: 72 11:00:23 -102.455473 0.317408 BFGS: 73 11:00:23 -102.460181 0.178187 BFGS: 74 11:00:23 -102.460287 0.165275 BFGS: 75 11:00:23 -102.460398 0.037442 BFGS: 76 11:00:23 -102.460458 0.024391 BFGS: 77 11:00:23 -102.460703 0.085894 BFGS: 78 11:00:23 -102.454649 0.173580 BFGS: 79 11:00:23 -102.460809 0.037864 BFGS: 80 11:00:23 -102.460887 0.024183 BFGS: 81 11:00:23 -102.456732 0.354834 BFGS: 82 11:00:23 -102.461135 0.046562 BFGS: 83 11:00:23 -102.461286 0.072238 BFGS: 84 11:00:23 -102.457457 0.360344 BFGS: 85 11:00:23 -102.461090 0.212486 BFGS: 86 11:00:23 -102.460455 0.027108 BFGS: 87 11:00:23 -102.460941 0.043516 BFGS: 88 11:00:23 -102.462148 0.170598 BFGS: 89 11:00:23 -102.458979 0.452574 BFGS: 90 11:00:23 -102.461968 0.278415 BFGS: 91 11:00:23 -102.461495 0.076761 BFGS: 92 11:00:23 -102.462068 0.090939 BFGS: 93 11:00:23 -102.463392 0.211325 BFGS: 94 11:00:23 -102.461369 0.493048 BFGS: 95 11:00:23 -102.463548 0.329456 BFGS: 96 11:00:23 -102.463144 0.035020 BFGS: 97 11:00:23 -102.464001 0.065421 BFGS: 98 11:00:23 -102.465416 0.217510 BFGS: 99 11:00:23 -102.466320 0.429659 BFGS: 100 11:00:23 -102.466813 0.622826 BFGS: 101 11:00:23 -102.467768 0.602833 BFGS: 102 11:00:23 -102.468926 0.381334 BFGS: 103 11:00:23 -102.470402 0.314287 BFGS: 104 11:00:23 -102.471755 0.284745 BFGS: 105 11:00:23 -102.472999 0.242189 BFGS: 106 11:00:23 -102.474045 0.227269 BFGS: 107 11:00:23 -102.475037 0.119891 BFGS: 108 11:00:23 -102.475500 0.288065 BFGS: 109 11:00:23 -102.476188 0.221624 BFGS: 110 11:00:23 -102.476761 0.113628 BFGS: 111 11:00:23 -102.477092 0.153378 BFGS: 112 11:00:23 -102.477497 0.042423 BFGS: 113 11:00:23 -102.477696 0.113943 BFGS: 114 11:00:23 -102.477931 0.034896 BFGS: 115 11:00:23 -102.477979 0.020658 BFGS: 116 11:00:24 -102.477998 0.012902 BFGS: 117 11:00:24 -102.478011 0.022882 BFGS: 118 11:00:24 -102.478042 0.016812 BFGS: 119 11:00:24 -102.478122 0.030851 BFGS: 120 11:00:24 -102.478315 0.057541 BFGS: 121 11:00:24 -102.478513 0.086715 BFGS: 122 11:00:24 -102.478750 0.102928 BFGS: 123 11:00:24 -102.479069 0.130153 BFGS: 124 11:00:24 -102.479322 0.132542 BFGS: 125 11:00:24 -102.479445 0.095103 BFGS: 126 11:00:24 -102.479542 0.036090 BFGS: 127 11:00:24 -102.479568 0.047522 BFGS: 128 11:00:24 -102.479570 0.029732 BFGS: 129 11:00:24 -102.479577 0.010153 BFGS: 130 11:00:24 -102.479577 0.011728 BFGS: 131 11:00:24 -102.479578 0.011492 BFGS: 132 11:00:24 -102.479580 0.010246 BFGS: 133 11:00:24 -102.479586 0.011791 BFGS: 134 11:00:24 -102.479604 0.015593 BFGS: 135 11:00:24 -102.479653 0.024446 BFGS: 136 11:00:24 -102.479782 0.048949 BFGS: 137 11:00:24 -102.480048 0.124474 BFGS: 138 11:00:24 -102.480493 0.069133 BFGS: 139 11:00:24 -102.480418 0.485549 BFGS: 140 11:00:24 -102.481476 0.091887 BFGS: 141 11:00:24 -102.481633 0.054343 BFGS: 142 11:00:24 -102.481678 0.113785 BFGS: 143 11:00:24 -102.481727 0.108454 BFGS: 144 11:00:24 -102.481901 0.098292 BFGS: 145 11:00:24 -102.482072 0.068805 BFGS: 146 11:00:24 -102.482233 0.167344 BFGS: 147 11:00:24 -102.482470 0.067667 BFGS: 148 11:00:24 -102.481331 0.616683 BFGS: 149 11:00:24 -102.482613 0.072238 BFGS: 150 11:00:24 -102.482668 0.035173 BFGS: 151 11:00:24 -102.482758 0.011000 BFGS: 152 11:00:24 -102.481755 0.229421 BFGS: 153 11:00:24 -102.481605 0.601451 BFGS: 154 11:00:24 -102.482802 0.052677 BFGS: 155 11:00:24 -102.482830 0.029062 BFGS: 156 11:00:24 -102.481916 0.559188 BFGS: 157 11:00:24 -102.482855 0.014815 BFGS: 158 11:00:24 -102.482876 0.001661 BFGS: 159 11:00:24 -102.481872 0.579108 BFGS: 160 11:00:24 -102.482894 0.003166 BFGS: 161 11:00:24 -102.482911 0.009895 BFGS: 162 11:00:24 -102.482071 0.534137 BFGS: 163 11:00:24 -102.482929 0.010776 BFGS: 164 11:00:24 -102.482945 0.015270 BFGS: 165 11:00:25 -102.482177 0.511191 BFGS: 166 11:00:25 -102.482963 0.014504 BFGS: 167 11:00:25 -102.482978 0.017756 BFGS: 168 11:00:25 -102.482245 0.497698 BFGS: 169 11:00:25 -102.482994 0.016255 BFGS: 170 11:00:25 -102.483008 0.018763 BFGS: 171 11:00:25 -102.482297 0.488315 BFGS: 172 11:00:25 -102.483023 0.016933 BFGS: 173 11:00:25 -102.483035 0.018947 BFGS: 174 11:00:25 -102.482431 0.453203 BFGS: 175 11:00:25 -102.483050 0.017291 BFGS: 176 11:00:25 -102.483062 0.019488 BFGS: 177 11:00:25 -102.482616 0.396700 BFGS: 178 11:00:25 -102.483076 0.018762 BFGS: 179 11:00:25 -102.483087 0.021878 BFGS: 180 11:00:25 -102.482848 0.308184 BFGS: 181 11:00:25 -102.483102 0.023352 BFGS: 182 11:00:25 -102.483113 0.028519 BFGS: 183 11:00:25 -102.483053 0.193002 BFGS: 184 11:00:25 -102.483129 0.035403 BFGS: 185 11:00:25 -102.483138 0.043051 BFGS: 186 11:00:25 -102.483142 0.106315 BFGS: 187 11:00:25 -102.483156 0.056725 BFGS: 188 11:00:25 -102.483163 0.049734 BFGS: 189 11:00:25 -102.483203 0.042595 BFGS: 190 11:00:25 -102.483225 0.035890 BFGS: 191 11:00:25 -102.483249 0.001321 BFGS: 192 11:00:25 -102.482632 0.422201 BFGS: 193 11:00:25 -102.483252 0.010222 BFGS: 194 11:00:25 -102.483255 0.009239 BFGS: 195 11:00:25 -102.482662 0.414172 BFGS: 196 11:00:25 -102.483257 0.010987 BFGS: 197 11:00:25 -102.483260 0.010557 BFGS: 198 11:00:25 -102.482678 0.408667 BFGS: 199 11:00:25 -102.483262 0.010745 BFGS: 200 11:00:25 -102.483264 0.010081 BFGS: 201 11:00:25 -102.482661 0.414153 BFGS: 202 11:00:25 -102.483266 0.009889 BFGS: 203 11:00:25 -102.483267 0.009173 BFGS: 204 11:00:25 -102.482647 0.418336 BFGS: 205 11:00:25 -102.483269 0.008950 BFGS: 206 11:00:25 -102.483270 0.008286 BFGS: 207 11:00:25 -102.482640 0.420318 BFGS: 208 11:00:25 -102.483272 0.008104 BFGS: 209 11:00:25 -102.483273 0.007520 BFGS: 210 11:00:25 -102.482637 0.420850 BFGS: 211 11:00:25 -102.483274 0.007379 BFGS: 212 11:00:26 -102.483276 0.006873 BFGS: 213 11:00:26 -102.482636 0.420680 BFGS: 214 11:00:26 -102.483277 0.006760 BFGS: 215 11:00:26 -102.483278 0.006320 BFGS: 216 11:00:26 -102.482673 0.467805 BFGS: 217 11:00:26 -102.483280 0.004268 BFGS: 218 11:00:26 -102.483282 0.001512 BFGS: 219 11:00:26 -102.483216 0.144568 BFGS: 220 11:00:26 -102.483283 0.000503 BFGS: 221 11:00:26 -102.483285 0.001428 BFGS: 222 11:00:26 -102.483268 0.082057 BFGS: 223 11:00:26 -102.483287 0.003104 BFGS: 224 11:00:26 -102.483288 0.005784 BFGS: 225 11:00:26 -102.483288 0.034772 BFGS: 226 11:00:26 -102.483290 0.010105 BFGS: 227 11:00:26 -102.483290 0.011366 BFGS: 228 11:00:26 -102.483291 0.016676 BFGS: 229 11:00:26 -102.483292 0.011442 BFGS: 230 11:00:26 -102.483293 0.002744 BFGS: 231 11:00:26 -102.483294 0.002323 BFGS: 232 11:00:26 -102.483294 0.000207 BFGS: 233 11:00:26 -102.483294 0.000490 BFGS: 234 11:00:26 -102.483294 0.000278 BFGS: 235 11:00:26 -102.483294 0.000897 BFGS: 236 11:00:26 -102.483294 0.001999 BFGS: 237 11:00:26 -102.483294 0.003138 BFGS: 238 11:00:26 -102.483294 0.002988 BFGS: 239 11:00:26 -102.483293 0.001366 BFGS: 240 11:00:26 -102.483293 0.000291 BFGS: 241 11:00:26 -102.483293 0.000068 BFGS: 242 11:00:26 -102.483293 0.000087 BFGS: 243 11:00:26 -102.483293 0.000128 BFGS: 244 11:00:26 -102.483293 0.000183 BFGS: 245 11:00:26 -102.483293 0.000296 BFGS: 246 11:00:26 -102.483293 0.000472 BFGS: 247 11:00:26 -102.483294 0.000700 BFGS: 248 11:00:26 -102.483294 0.000907 BFGS: 249 11:00:26 -102.483294 0.000904 BFGS: 250 11:00:26 -102.483293 0.000594 BFGS: 251 11:00:26 -102.483293 0.000225 BFGS: 252 11:00:26 -102.483293 0.000067 BFGS: 253 11:00:26 -102.483293 0.000030 BFGS: 254 11:00:26 -102.483293 0.000017 BFGS: 255 11:00:26 -102.483293 0.000004 BFGS: 256 11:00:26 -102.483293 0.000000 BFGS: 257 11:00:26 -102.483293 0.000000 BFGS: 258 11:00:26 -102.483293 0.000000 Minimization converged after 258 steps. Maximum force component: 7.52370716201506e-09 eV/Angstrom Maximum stress component: 2.242255830664327e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.93483409e-01 5.22049128e-02 1.00000000e+00] [6.06516591e-01 9.47795087e-01 5.00000000e-01] [1.06516591e-01 5.52204913e-01 5.00000000e-01] [3.93483409e-01 4.47795087e-01 2.16204669e-10] [1.06516591e-01 9.47795087e-01 2.16204668e-10] [3.93483409e-01 5.22049128e-02 5.00000000e-01] [8.93483409e-01 4.47795087e-01 5.00000000e-01] [6.06516591e-01 5.52204913e-01 1.00000000e+00] [7.33851301e-01 1.30220768e-01 9.99999999e-01] [7.66148699e-01 8.69779232e-01 4.99999999e-01] [2.66148699e-01 6.30220768e-01 5.00000001e-01] [2.33851301e-01 3.69779232e-01 5.71775090e-10] [2.66148699e-01 8.69779232e-01 5.71775089e-10] [2.33851301e-01 1.30220768e-01 5.00000001e-01] [7.33851301e-01 3.69779232e-01 4.99999999e-01] [7.66148699e-01 6.30220768e-01 9.99999999e-01]] cellpar = Cell([[5.882865130115309, -2.848354632571707e-35, 0.0], [-2.09697981291373e-34, 7.381320678604057, 0.0], [0.0, 0.0, 5.7287563134087724]]) forces = [[ 2.73815979e-09 -7.52370716e-09 -2.71626222e-09] [-2.73815979e-09 7.52370716e-09 -2.71626222e-09] [-2.73815979e-09 -7.52370716e-09 2.71626222e-09] [ 2.73815979e-09 7.52370716e-09 2.71626222e-09] [-2.73815979e-09 7.52370716e-09 2.71626222e-09] [ 2.73815979e-09 -7.52370716e-09 2.71626222e-09] [ 2.73815979e-09 7.52370716e-09 -2.71626222e-09] [-2.73815979e-09 -7.52370716e-09 -2.71626222e-09] [ 3.13517158e-09 5.79913734e-10 1.10710256e-09] [-3.13517158e-09 -5.79913734e-10 1.10710256e-09] [-3.13517158e-09 5.79913734e-10 -1.10710256e-09] [ 3.13517158e-09 -5.79913734e-10 -1.10710256e-09] [-3.13517158e-09 -5.79913734e-10 -1.10710256e-09] [ 3.13517158e-09 5.79913734e-10 -1.10710256e-09] [ 3.13517158e-09 -5.79913734e-10 1.10710256e-09] [-3.13517158e-09 5.79913734e-10 1.10710256e-09]] stress = [2.24225583e-10 9.50145727e-11 1.96896276e-11 0.00000000e+00 0.00000000e+00 2.12055800e-45] energy per atom = -6.301473689108483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP16_61_c_c, while relaxed is AB_oC16_64_f_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.