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 16:22:37 -93.515160 16.1147 BFGS: 1 16:22:37 -98.110271 22.9744 BFGS: 2 16:22:37 -101.659978 5.2813 BFGS: 3 16:22:37 -102.080540 5.4856 BFGS: 4 16:22:37 -101.978128 9.0025 BFGS: 5 16:22:37 -102.203889 1.5049 BFGS: 6 16:22:37 -102.228674 1.3091 BFGS: 7 16:22:37 -102.238258 0.0643 BFGS: 8 16:22:37 -102.238450 0.0649 BFGS: 9 16:22:37 -102.248383 0.0987 BFGS: 10 16:22:37 -102.258210 0.1624 BFGS: 11 16:22:37 -102.267930 0.2352 BFGS: 12 16:22:37 -102.277533 0.3036 BFGS: 13 16:22:37 -102.287003 0.3686 BFGS: 14 16:22:37 -102.296325 0.4303 BFGS: 15 16:22:37 -102.305484 0.4882 BFGS: 16 16:22:37 -102.314464 0.5419 BFGS: 17 16:22:37 -102.323248 0.5905 BFGS: 18 16:22:37 -102.331820 0.6334 BFGS: 19 16:22:37 -102.340161 0.6697 BFGS: 20 16:22:37 -102.348252 0.6990 BFGS: 21 16:22:37 -102.356071 0.7206 BFGS: 22 16:22:37 -102.363593 0.7340 BFGS: 23 16:22:37 -102.370793 0.7388 BFGS: 24 16:22:37 -102.377641 0.7348 BFGS: 25 16:22:37 -102.384103 0.7217 BFGS: 26 16:22:37 -102.390145 0.6994 BFGS: 27 16:22:37 -102.395726 0.6676 BFGS: 28 16:22:37 -102.398376 0.6304 BFGS: 29 16:22:37 -102.398648 0.4414 BFGS: 30 16:22:37 -102.400030 0.3182 BFGS: 31 16:22:37 -102.396796 0.3167 BFGS: 32 16:22:37 -102.401389 0.2751 BFGS: 33 16:22:37 -102.397457 0.2586 BFGS: 34 16:22:37 -102.399920 0.1156 BFGS: 35 16:22:37 -102.400146 0.3116 BFGS: 36 16:22:37 -102.402208 0.0467 BFGS: 37 16:22:37 -102.403325 0.2900 BFGS: 38 16:22:37 -102.403181 0.0410 BFGS: 39 16:22:37 -102.403869 0.0541 BFGS: 40 16:22:37 -102.408041 0.3030 BFGS: 41 16:22:37 -102.411717 0.3080 BFGS: 42 16:22:37 -102.415243 0.3073 BFGS: 43 16:22:37 -102.418598 0.3027 BFGS: 44 16:22:37 -102.421754 0.2952 BFGS: 45 16:22:37 -102.424691 0.2860 BFGS: 46 16:22:37 -102.427399 0.2760 BFGS: 47 16:22:37 -102.429887 0.2659 BFGS: 48 16:22:37 -102.432177 0.2957 BFGS: 49 16:22:37 -102.434199 0.3422 BFGS: 50 16:22:37 -102.435456 0.3634 BFGS: 51 16:22:37 -102.436417 0.3373 BFGS: 52 16:22:37 -102.437097 0.2515 BFGS: 53 16:22:37 -102.437448 0.1346 BFGS: 54 16:22:37 -102.437659 0.0523 BFGS: 55 16:22:38 -102.437805 0.0434 BFGS: 56 16:22:38 -102.437867 0.0437 BFGS: 57 16:22:38 -102.437926 0.0408 BFGS: 58 16:22:38 -102.438050 0.0467 BFGS: 59 16:22:38 -102.438359 0.0627 BFGS: 60 16:22:38 -102.439115 0.1059 BFGS: 61 16:22:38 -102.440563 0.3049 BFGS: 62 16:22:38 -102.442523 0.4963 BFGS: 63 16:22:38 -102.446533 0.5727 BFGS: 64 16:22:38 -102.450079 0.2601 BFGS: 65 16:22:38 -102.451495 0.3840 BFGS: 66 16:22:38 -102.453073 0.3499 BFGS: 67 16:22:38 -102.454590 0.3403 BFGS: 68 16:22:38 -102.456138 0.2781 BFGS: 69 16:22:38 -102.457505 0.3170 BFGS: 70 16:22:38 -102.458914 0.1025 BFGS: 71 16:22:38 -102.459701 0.3281 BFGS: 72 16:22:38 -102.455473 0.3174 BFGS: 73 16:22:38 -102.460181 0.1782 BFGS: 74 16:22:38 -102.460287 0.1653 BFGS: 75 16:22:38 -102.460398 0.0374 BFGS: 76 16:22:38 -102.460458 0.0244 BFGS: 77 16:22:38 -102.460703 0.0859 BFGS: 78 16:22:38 -102.454649 0.1736 BFGS: 79 16:22:38 -102.460809 0.0379 BFGS: 80 16:22:38 -102.460887 0.0242 BFGS: 81 16:22:38 -102.456732 0.3548 BFGS: 82 16:22:38 -102.461135 0.0466 BFGS: 83 16:22:38 -102.461286 0.0722 BFGS: 84 16:22:38 -102.457457 0.3603 BFGS: 85 16:22:38 -102.461090 0.2125 BFGS: 86 16:22:38 -102.460455 0.0271 BFGS: 87 16:22:38 -102.460941 0.0435 BFGS: 88 16:22:38 -102.462148 0.1706 BFGS: 89 16:22:38 -102.458979 0.4526 BFGS: 90 16:22:38 -102.461968 0.2784 BFGS: 91 16:22:38 -102.461495 0.0768 BFGS: 92 16:22:38 -102.462068 0.0909 BFGS: 93 16:22:38 -102.463392 0.2113 BFGS: 94 16:22:38 -102.461369 0.4930 BFGS: 95 16:22:38 -102.463548 0.3295 BFGS: 96 16:22:38 -102.463144 0.0350 BFGS: 97 16:22:38 -102.464001 0.0654 BFGS: 98 16:22:38 -102.465416 0.2175 BFGS: 99 16:22:38 -102.466320 0.4297 BFGS: 100 16:22:38 -102.466813 0.6228 BFGS: 101 16:22:38 -102.467768 0.6028 BFGS: 102 16:22:38 -102.468926 0.3813 BFGS: 103 16:22:38 -102.470402 0.3143 BFGS: 104 16:22:38 -102.471755 0.2847 BFGS: 105 16:22:38 -102.472999 0.2422 BFGS: 106 16:22:38 -102.474045 0.2273 BFGS: 107 16:22:38 -102.475037 0.1199 BFGS: 108 16:22:38 -102.475500 0.2881 BFGS: 109 16:22:39 -102.476188 0.2216 BFGS: 110 16:22:39 -102.476761 0.1136 BFGS: 111 16:22:39 -102.477092 0.1534 BFGS: 112 16:22:39 -102.477497 0.0424 BFGS: 113 16:22:39 -102.477696 0.1139 BFGS: 114 16:22:39 -102.477931 0.0349 BFGS: 115 16:22:39 -102.477979 0.0207 BFGS: 116 16:22:39 -102.477998 0.0129 BFGS: 117 16:22:39 -102.478011 0.0229 BFGS: 118 16:22:39 -102.478042 0.0168 BFGS: 119 16:22:39 -102.478122 0.0309 BFGS: 120 16:22:39 -102.478315 0.0575 BFGS: 121 16:22:39 -102.478513 0.0867 BFGS: 122 16:22:39 -102.478750 0.1029 BFGS: 123 16:22:39 -102.479069 0.1302 BFGS: 124 16:22:39 -102.479322 0.1325 BFGS: 125 16:22:39 -102.479445 0.0951 BFGS: 126 16:22:39 -102.479542 0.0361 BFGS: 127 16:22:39 -102.479568 0.0475 BFGS: 128 16:22:39 -102.479570 0.0297 BFGS: 129 16:22:39 -102.479577 0.0102 BFGS: 130 16:22:39 -102.479577 0.0117 BFGS: 131 16:22:39 -102.479578 0.0115 BFGS: 132 16:22:39 -102.479580 0.0102 BFGS: 133 16:22:39 -102.479586 0.0118 BFGS: 134 16:22:39 -102.479604 0.0156 BFGS: 135 16:22:39 -102.479653 0.0244 BFGS: 136 16:22:39 -102.479782 0.0489 BFGS: 137 16:22:39 -102.480048 0.1245 BFGS: 138 16:22:39 -102.480493 0.0691 BFGS: 139 16:22:39 -102.480418 0.4855 BFGS: 140 16:22:39 -102.481476 0.0919 BFGS: 141 16:22:39 -102.481633 0.0543 BFGS: 142 16:22:39 -102.481678 0.1138 BFGS: 143 16:22:39 -102.481727 0.1085 BFGS: 144 16:22:39 -102.481901 0.0983 BFGS: 145 16:22:39 -102.482072 0.0688 BFGS: 146 16:22:39 -102.482233 0.1673 BFGS: 147 16:22:39 -102.482470 0.0677 BFGS: 148 16:22:39 -102.481331 0.6167 BFGS: 149 16:22:39 -102.482613 0.0722 BFGS: 150 16:22:39 -102.482668 0.0352 BFGS: 151 16:22:39 -102.482758 0.0110 BFGS: 152 16:22:39 -102.481755 0.2294 BFGS: 153 16:22:39 -102.481605 0.6015 BFGS: 154 16:22:39 -102.482802 0.0527 BFGS: 155 16:22:39 -102.482830 0.0291 BFGS: 156 16:22:39 -102.481916 0.5592 BFGS: 157 16:22:39 -102.482855 0.0148 BFGS: 158 16:22:40 -102.482876 0.0017 BFGS: 159 16:22:40 -102.481872 0.5791 BFGS: 160 16:22:40 -102.482894 0.0032 BFGS: 161 16:22:40 -102.482911 0.0099 BFGS: 162 16:22:40 -102.482071 0.5341 BFGS: 163 16:22:40 -102.482929 0.0108 BFGS: 164 16:22:40 -102.482945 0.0153 BFGS: 165 16:22:40 -102.482177 0.5112 BFGS: 166 16:22:40 -102.482963 0.0145 BFGS: 167 16:22:40 -102.482978 0.0178 BFGS: 168 16:22:40 -102.482245 0.4977 BFGS: 169 16:22:40 -102.482994 0.0163 BFGS: 170 16:22:40 -102.483008 0.0188 BFGS: 171 16:22:40 -102.482297 0.4883 BFGS: 172 16:22:40 -102.483023 0.0169 BFGS: 173 16:22:40 -102.483035 0.0189 BFGS: 174 16:22:40 -102.482431 0.4532 BFGS: 175 16:22:40 -102.483050 0.0173 BFGS: 176 16:22:40 -102.483062 0.0195 BFGS: 177 16:22:40 -102.482616 0.3967 BFGS: 178 16:22:40 -102.483076 0.0188 BFGS: 179 16:22:40 -102.483087 0.0219 BFGS: 180 16:22:40 -102.482848 0.3082 BFGS: 181 16:22:40 -102.483102 0.0234 BFGS: 182 16:22:40 -102.483113 0.0285 BFGS: 183 16:22:40 -102.483053 0.1930 BFGS: 184 16:22:40 -102.483129 0.0354 BFGS: 185 16:22:40 -102.483138 0.0431 BFGS: 186 16:22:40 -102.483142 0.1063 BFGS: 187 16:22:40 -102.483156 0.0567 BFGS: 188 16:22:40 -102.483163 0.0497 BFGS: 189 16:22:40 -102.483203 0.0426 BFGS: 190 16:22:40 -102.483225 0.0359 BFGS: 191 16:22:40 -102.483249 0.0013 BFGS: 192 16:22:40 -102.482632 0.4222 BFGS: 193 16:22:40 -102.483252 0.0102 BFGS: 194 16:22:40 -102.483255 0.0092 BFGS: 195 16:22:40 -102.482662 0.4142 BFGS: 196 16:22:40 -102.483257 0.0110 BFGS: 197 16:22:40 -102.483260 0.0106 BFGS: 198 16:22:40 -102.482678 0.4087 BFGS: 199 16:22:40 -102.483262 0.0107 BFGS: 200 16:22:40 -102.483264 0.0101 BFGS: 201 16:22:40 -102.482661 0.4142 BFGS: 202 16:22:40 -102.483266 0.0099 BFGS: 203 16:22:40 -102.483267 0.0092 BFGS: 204 16:22:40 -102.482647 0.4183 BFGS: 205 16:22:40 -102.483269 0.0090 BFGS: 206 16:22:40 -102.483270 0.0083 BFGS: 207 16:22:40 -102.482640 0.4203 BFGS: 208 16:22:41 -102.483272 0.0081 BFGS: 209 16:22:41 -102.483273 0.0075 BFGS: 210 16:22:41 -102.482637 0.4209 BFGS: 211 16:22:41 -102.483274 0.0074 BFGS: 212 16:22:41 -102.483276 0.0069 BFGS: 213 16:22:41 -102.482636 0.4207 BFGS: 214 16:22:41 -102.483277 0.0068 BFGS: 215 16:22:41 -102.483278 0.0063 BFGS: 216 16:22:41 -102.482673 0.4678 BFGS: 217 16:22:41 -102.483280 0.0043 BFGS: 218 16:22:41 -102.483282 0.0015 BFGS: 219 16:22:41 -102.483216 0.1446 BFGS: 220 16:22:41 -102.483283 0.0005 BFGS: 221 16:22:41 -102.483285 0.0014 BFGS: 222 16:22:41 -102.483268 0.0821 BFGS: 223 16:22:41 -102.483287 0.0031 BFGS: 224 16:22:41 -102.483288 0.0058 BFGS: 225 16:22:41 -102.483288 0.0348 BFGS: 226 16:22:41 -102.483290 0.0101 BFGS: 227 16:22:41 -102.483290 0.0114 BFGS: 228 16:22:41 -102.483291 0.0167 BFGS: 229 16:22:41 -102.483292 0.0114 BFGS: 230 16:22:41 -102.483293 0.0027 BFGS: 231 16:22:41 -102.483294 0.0023 BFGS: 232 16:22:41 -102.483294 0.0002 BFGS: 233 16:22:41 -102.483294 0.0005 BFGS: 234 16:22:41 -102.483294 0.0003 BFGS: 235 16:22:41 -102.483294 0.0009 BFGS: 236 16:22:41 -102.483294 0.0020 BFGS: 237 16:22:41 -102.483294 0.0031 BFGS: 238 16:22:41 -102.483294 0.0030 BFGS: 239 16:22:41 -102.483293 0.0014 BFGS: 240 16:22:41 -102.483293 0.0003 BFGS: 241 16:22:41 -102.483293 0.0001 BFGS: 242 16:22:41 -102.483293 0.0001 BFGS: 243 16:22:41 -102.483293 0.0001 BFGS: 244 16:22:41 -102.483293 0.0002 BFGS: 245 16:22:41 -102.483293 0.0003 BFGS: 246 16:22:41 -102.483293 0.0005 BFGS: 247 16:22:41 -102.483294 0.0007 BFGS: 248 16:22:41 -102.483294 0.0009 BFGS: 249 16:22:41 -102.483294 0.0009 BFGS: 250 16:22:41 -102.483293 0.0006 BFGS: 251 16:22:41 -102.483293 0.0002 BFGS: 252 16:22:41 -102.483293 0.0001 BFGS: 253 16:22:41 -102.483293 0.0000 BFGS: 254 16:22:41 -102.483293 0.0000 BFGS: 255 16:22:41 -102.483293 0.0000 BFGS: 256 16:22:41 -102.483293 0.0000 BFGS: 257 16:22:41 -102.483293 0.0000 BFGS: 258 16:22:42 -102.483293 0.0000 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.