element(s): ['Cl'] AFLOW prototype label: A_tP16_138_j Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9051', '0.79965337', '0.34452449', '0.8973264', '0.39507294'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0.09452449 0.1473264 0.14507294]] spacegroup = 138 cell = [[10.9051, 0, 0], [0, 10.9051, 0], [0, 0, 8.7203]] ========================================= Step Time Energy fmax BFGS: 0 17:26:29 22.025137 4.3794 BFGS: 1 17:26:29 18.636209 3.7101 BFGS: 2 17:26:29 15.941945 3.2907 BFGS: 3 17:26:29 13.841641 2.9368 BFGS: 4 17:26:29 12.168679 2.6334 BFGS: 5 17:26:29 10.812830 2.3701 BFGS: 6 17:26:29 9.697810 2.1394 BFGS: 7 17:26:29 8.769007 1.9355 BFGS: 8 17:26:29 7.986300 1.7540 BFGS: 9 17:26:29 7.319614 1.5914 BFGS: 10 17:26:29 6.746048 1.4450 BFGS: 11 17:26:29 6.247951 1.3126 BFGS: 12 17:26:29 5.811586 1.1924 BFGS: 13 17:26:29 5.426177 1.0830 BFGS: 14 17:26:29 5.083220 0.9832 BFGS: 15 17:26:29 4.775965 0.8920 BFGS: 16 17:26:29 4.499031 0.8085 BFGS: 17 17:26:29 4.248104 0.7320 BFGS: 18 17:26:29 4.019711 0.6620 BFGS: 19 17:26:29 3.811034 0.6366 BFGS: 20 17:26:29 3.619778 0.6277 BFGS: 21 17:26:29 3.444051 0.6186 BFGS: 22 17:26:29 3.282283 0.6092 BFGS: 23 17:26:29 3.133151 0.5997 BFGS: 24 17:26:29 2.995528 0.5900 BFGS: 25 17:26:29 2.868440 0.5802 BFGS: 26 17:26:29 2.751030 0.5704 BFGS: 27 17:26:29 2.642530 0.5605 BFGS: 28 17:26:29 2.542248 0.5506 BFGS: 29 17:26:29 2.449543 0.5408 BFGS: 30 17:26:29 2.363821 0.5309 BFGS: 31 17:26:29 2.284521 0.5212 BFGS: 32 17:26:29 2.211112 0.5115 BFGS: 33 17:26:29 2.143087 0.5019 BFGS: 34 17:26:29 2.079963 0.4924 BFGS: 35 17:26:29 2.021275 0.4830 BFGS: 36 17:26:29 1.966579 0.4736 BFGS: 37 17:26:29 1.915450 0.4644 BFGS: 38 17:26:29 1.867487 0.4553 BFGS: 39 17:26:29 1.822307 0.4462 BFGS: 40 17:26:29 1.779551 0.4373 BFGS: 41 17:26:29 1.738884 0.4284 BFGS: 42 17:26:29 1.699996 0.4196 BFGS: 43 17:26:29 1.662605 0.4109 BFGS: 44 17:26:29 1.626453 0.4022 BFGS: 45 17:26:29 1.591309 0.3936 BFGS: 46 17:26:29 1.556971 0.3850 BFGS: 47 17:26:29 1.523259 0.3765 BFGS: 48 17:26:29 1.490020 0.3681 BFGS: 49 17:26:29 1.457123 0.3597 BFGS: 50 17:26:29 1.424457 0.3514 BFGS: 51 17:26:29 1.391931 0.3431 BFGS: 52 17:26:30 1.359470 0.3349 BFGS: 53 17:26:30 1.327017 0.3267 BFGS: 54 17:26:30 1.294523 0.3187 BFGS: 55 17:26:30 1.261954 0.3107 BFGS: 56 17:26:30 1.229284 0.3027 BFGS: 57 17:26:30 1.196590 0.2949 BFGS: 58 17:26:30 1.164106 0.2873 BFGS: 59 17:26:30 1.131813 0.2798 BFGS: 60 17:26:30 1.099699 0.2724 BFGS: 61 17:26:30 1.067757 0.2655 BFGS: 62 17:26:30 1.035981 0.2623 BFGS: 63 17:26:30 1.004368 0.2586 BFGS: 64 17:26:30 0.972911 0.2542 BFGS: 65 17:26:30 0.941606 0.2494 BFGS: 66 17:26:30 0.910439 0.2439 BFGS: 67 17:26:30 0.879397 0.2380 BFGS: 68 17:26:30 0.848456 0.2316 BFGS: 69 17:26:30 0.817587 0.2247 BFGS: 70 17:26:30 0.786749 0.2174 BFGS: 71 17:26:30 0.755892 0.2096 BFGS: 72 17:26:30 0.724954 0.2015 BFGS: 73 17:26:30 0.693860 0.1929 BFGS: 74 17:26:30 0.662522 0.1840 BFGS: 75 17:26:30 0.630845 0.1757 BFGS: 76 17:26:30 0.598722 0.1693 BFGS: 77 17:26:30 0.566047 0.1627 BFGS: 78 17:26:30 0.532722 0.1560 BFGS: 79 17:26:30 0.498668 0.1489 BFGS: 80 17:26:30 0.463855 0.1417 BFGS: 81 17:26:30 0.428323 0.1341 BFGS: 82 17:26:30 0.392226 0.1263 BFGS: 83 17:26:30 0.355876 0.1183 BFGS: 84 17:26:30 0.319790 0.1101 BFGS: 85 17:26:30 0.284722 0.1021 BFGS: 86 17:26:30 0.251654 0.0944 BFGS: 87 17:26:30 0.221716 0.0872 BFGS: 88 17:26:30 0.196011 0.0809 BFGS: 89 17:26:30 0.175383 0.0757 BFGS: 90 17:26:30 0.160183 0.0718 BFGS: 91 17:26:30 0.150153 0.0690 BFGS: 92 17:26:30 0.144457 0.0672 BFGS: 93 17:26:30 0.141817 0.0661 BFGS: 94 17:26:30 0.140739 0.0654 BFGS: 95 17:26:30 0.139776 0.0648 BFGS: 96 17:26:30 0.138601 0.0640 BFGS: 97 17:26:30 0.137330 0.0632 BFGS: 98 17:26:30 0.136033 0.0624 BFGS: 99 17:26:30 0.134769 0.0616 BFGS: 100 17:26:30 0.133566 0.0609 BFGS: 101 17:26:30 0.132421 0.0601 BFGS: 102 17:26:30 0.131309 0.0594 BFGS: 103 17:26:30 0.130191 0.0587 BFGS: 104 17:26:30 0.129029 0.0580 BFGS: 105 17:26:30 0.127792 0.0572 BFGS: 106 17:26:30 0.126460 0.0565 BFGS: 107 17:26:30 0.125019 0.0558 BFGS: 108 17:26:30 0.123467 0.0550 BFGS: 109 17:26:30 0.121805 0.0543 BFGS: 110 17:26:30 0.120037 0.0535 BFGS: 111 17:26:30 0.118170 0.0528 BFGS: 112 17:26:30 0.116212 0.0520 BFGS: 113 17:26:30 0.114171 0.0512 BFGS: 114 17:26:30 0.112056 0.0504 BFGS: 115 17:26:30 0.109875 0.0496 BFGS: 116 17:26:30 0.107637 0.0488 BFGS: 117 17:26:30 0.105350 0.0480 BFGS: 118 17:26:30 0.103021 0.0472 BFGS: 119 17:26:30 0.100659 0.0464 BFGS: 120 17:26:30 0.098271 0.0456 BFGS: 121 17:26:30 0.095863 0.0448 BFGS: 122 17:26:30 0.093443 0.0440 BFGS: 123 17:26:30 0.091017 0.0432 BFGS: 124 17:26:30 0.088590 0.0425 BFGS: 125 17:26:30 0.086168 0.0417 BFGS: 126 17:26:30 0.083755 0.0409 BFGS: 127 17:26:30 0.081357 0.0402 BFGS: 128 17:26:30 0.078978 0.0394 BFGS: 129 17:26:30 0.076620 0.0387 BFGS: 130 17:26:30 0.074288 0.0380 BFGS: 131 17:26:30 0.071983 0.0373 BFGS: 132 17:26:30 0.069709 0.0366 BFGS: 133 17:26:30 0.067467 0.0359 BFGS: 134 17:26:30 0.065259 0.0352 BFGS: 135 17:26:30 0.063087 0.0345 BFGS: 136 17:26:30 0.060951 0.0339 BFGS: 137 17:26:30 0.058851 0.0333 BFGS: 138 17:26:30 0.056790 0.0326 BFGS: 139 17:26:30 0.054766 0.0320 BFGS: 140 17:26:30 0.052780 0.0314 BFGS: 141 17:26:30 0.050832 0.0308 BFGS: 142 17:26:30 0.048921 0.0302 BFGS: 143 17:26:30 0.047047 0.0296 BFGS: 144 17:26:30 0.045209 0.0291 BFGS: 145 17:26:30 0.043407 0.0285 BFGS: 146 17:26:30 0.041641 0.0280 BFGS: 147 17:26:30 0.039908 0.0275 BFGS: 148 17:26:30 0.038209 0.0269 BFGS: 149 17:26:30 0.036542 0.0264 BFGS: 150 17:26:30 0.034906 0.0259 BFGS: 151 17:26:30 0.033302 0.0254 BFGS: 152 17:26:30 0.031726 0.0249 BFGS: 153 17:26:30 0.030180 0.0244 BFGS: 154 17:26:30 0.028661 0.0240 BFGS: 155 17:26:30 0.027169 0.0235 BFGS: 156 17:26:30 0.025703 0.0230 BFGS: 157 17:26:30 0.024262 0.0226 BFGS: 158 17:26:30 0.022845 0.0221 BFGS: 159 17:26:30 0.021451 0.0217 BFGS: 160 17:26:30 0.020080 0.0213 BFGS: 161 17:26:30 0.018730 0.0208 BFGS: 162 17:26:30 0.017400 0.0204 BFGS: 163 17:26:30 0.016091 0.0200 BFGS: 164 17:26:30 0.014801 0.0195 BFGS: 165 17:26:30 0.013529 0.0191 BFGS: 166 17:26:30 0.012275 0.0187 BFGS: 167 17:26:30 0.011038 0.0183 BFGS: 168 17:26:30 0.009817 0.0179 BFGS: 169 17:26:30 0.008612 0.0175 BFGS: 170 17:26:30 0.007422 0.0171 BFGS: 171 17:26:30 0.006247 0.0167 BFGS: 172 17:26:30 0.005085 0.0163 BFGS: 173 17:26:30 0.003937 0.0159 BFGS: 174 17:26:30 0.002801 0.0155 BFGS: 175 17:26:30 0.001677 0.0151 BFGS: 176 17:26:30 0.000565 0.0148 BFGS: 177 17:26:30 -0.000537 0.0144 BFGS: 178 17:26:30 -0.001628 0.0140 BFGS: 179 17:26:30 -0.002710 0.0136 BFGS: 180 17:26:30 -0.003783 0.0132 BFGS: 181 17:26:30 -0.004847 0.0128 BFGS: 182 17:26:30 -0.005904 0.0125 BFGS: 183 17:26:30 -0.006954 0.0121 BFGS: 184 17:26:30 -0.007997 0.0117 BFGS: 185 17:26:30 -0.009035 0.0113 BFGS: 186 17:26:30 -0.010067 0.0109 BFGS: 187 17:26:30 -0.011096 0.0106 BFGS: 188 17:26:30 -0.012120 0.0102 BFGS: 189 17:26:30 -0.013142 0.0098 BFGS: 190 17:26:30 -0.014162 0.0094 BFGS: 191 17:26:30 -0.015181 0.0090 BFGS: 192 17:26:30 -0.016199 0.0086 BFGS: 193 17:26:30 -0.017218 0.0082 BFGS: 194 17:26:30 -0.018237 0.0078 BFGS: 195 17:26:30 -0.019257 0.0074 BFGS: 196 17:26:30 -0.020280 0.0070 BFGS: 197 17:26:30 -0.021304 0.0066 BFGS: 198 17:26:30 -0.022330 0.0062 BFGS: 199 17:26:30 -0.023358 0.0058 BFGS: 200 17:26:30 -0.024386 0.0054 BFGS: 201 17:26:30 -0.025413 0.0050 BFGS: 202 17:26:30 -0.026437 0.0046 BFGS: 203 17:26:30 -0.027455 0.0042 BFGS: 204 17:26:30 -0.028461 0.0037 BFGS: 205 17:26:30 -0.029451 0.0033 BFGS: 206 17:26:30 -0.030417 0.0029 BFGS: 207 17:26:31 -0.031351 0.0026 BFGS: 208 17:26:31 -0.032241 0.0022 BFGS: 209 17:26:31 -0.033077 0.0020 BFGS: 210 17:26:31 -0.033843 0.0021 BFGS: 211 17:26:31 -0.034524 0.0023 BFGS: 212 17:26:31 -0.035099 0.0025 BFGS: 213 17:26:31 -0.035540 0.0026 BFGS: 214 17:26:31 -0.035764 0.0028 BFGS: 215 17:26:31 -0.035819 0.0028 BFGS: 216 17:26:31 -0.035911 0.0028 BFGS: 217 17:26:31 -0.035996 0.0028 BFGS: 218 17:26:31 -0.036077 0.0028 BFGS: 219 17:26:31 -0.036155 0.0028 BFGS: 220 17:26:31 -0.036232 0.0028 BFGS: 221 17:26:31 -0.036307 0.0027 BFGS: 222 17:26:31 -0.036379 0.0027 BFGS: 223 17:26:31 -0.036450 0.0027 BFGS: 224 17:26:31 -0.036519 0.0026 BFGS: 225 17:26:31 -0.036587 0.0026 BFGS: 226 17:26:31 -0.036656 0.0025 BFGS: 227 17:26:31 -0.036725 0.0025 BFGS: 228 17:26:31 -0.036797 0.0024 BFGS: 229 17:26:31 -0.036873 0.0023 BFGS: 230 17:26:31 -0.036953 0.0023 BFGS: 231 17:26:31 -0.037039 0.0022 BFGS: 232 17:26:31 -0.037131 0.0021 BFGS: 233 17:26:31 -0.037231 0.0021 BFGS: 234 17:26:31 -0.037340 0.0020 BFGS: 235 17:26:31 -0.037460 0.0019 BFGS: 236 17:26:31 -0.037591 0.0018 BFGS: 237 17:26:31 -0.037736 0.0017 BFGS: 238 17:26:31 -0.037896 0.0017 BFGS: 239 17:26:31 -0.038071 0.0016 BFGS: 240 17:26:31 -0.038263 0.0015 BFGS: 241 17:26:31 -0.038470 0.0015 BFGS: 242 17:26:31 -0.038694 0.0016 BFGS: 243 17:26:31 -0.038933 0.0017 BFGS: 244 17:26:31 -0.039184 0.0017 BFGS: 245 17:26:31 -0.039445 0.0018 BFGS: 246 17:26:31 -0.039711 0.0018 BFGS: 247 17:26:31 -0.039977 0.0018 BFGS: 248 17:26:31 -0.040237 0.0018 BFGS: 249 17:26:31 -0.040485 0.0018 BFGS: 250 17:26:31 -0.040717 0.0018 BFGS: 251 17:26:31 -0.040928 0.0018 BFGS: 252 17:26:31 -0.041119 0.0017 BFGS: 253 17:26:31 -0.041289 0.0016 BFGS: 254 17:26:31 -0.041438 0.0016 BFGS: 255 17:26:31 -0.041569 0.0015 BFGS: 256 17:26:31 -0.041681 0.0014 BFGS: 257 17:26:31 -0.041775 0.0013 BFGS: 258 17:26:31 -0.041852 0.0011 BFGS: 259 17:26:31 -0.041911 0.0010 BFGS: 260 17:26:31 -0.041954 0.0009 BFGS: 261 17:26:31 -0.041978 0.0007 BFGS: 262 17:26:31 -0.041984 0.0008 BFGS: 263 17:26:31 -0.041984 0.0007 BFGS: 264 17:26:31 -0.041994 0.0007 BFGS: 265 17:26:31 -0.042000 0.0008 BFGS: 266 17:26:31 -0.042005 0.0008 BFGS: 267 17:26:31 -0.042006 0.0008 BFGS: 268 17:26:31 -0.042007 0.0008 BFGS: 269 17:26:31 -0.042008 0.0008 BFGS: 270 17:26:31 -0.042010 0.0008 BFGS: 271 17:26:31 -0.042017 0.0009 BFGS: 272 17:26:31 -0.042034 0.0009 BFGS: 273 17:26:31 -0.042081 0.0010 BFGS: 274 17:26:31 -0.042211 0.0012 BFGS: 275 17:26:31 -0.042404 0.0014 BFGS: 276 17:26:31 -0.042651 0.0016 BFGS: 277 17:26:31 -0.042929 0.0018 BFGS: 278 17:26:31 -0.043225 0.0020 BFGS: 279 17:26:31 -0.043529 0.0022 BFGS: 280 17:26:31 -0.043838 0.0025 BFGS: 281 17:26:31 -0.044149 0.0027 BFGS: 282 17:26:31 -0.044458 0.0029 BFGS: 283 17:26:31 -0.044761 0.0031 BFGS: 284 17:26:31 -0.045050 0.0033 BFGS: 285 17:26:31 -0.045323 0.0034 BFGS: 286 17:26:31 -0.045578 0.0036 BFGS: 287 17:26:31 -0.045818 0.0037 BFGS: 288 17:26:31 -0.046052 0.0038 BFGS: 289 17:26:31 -0.046291 0.0039 BFGS: 290 17:26:31 -0.046540 0.0040 BFGS: 291 17:26:31 -0.046808 0.0040 BFGS: 292 17:26:31 -0.047098 0.0040 BFGS: 293 17:26:31 -0.047414 0.0040 BFGS: 294 17:26:31 -0.047761 0.0040 BFGS: 295 17:26:31 -0.048145 0.0039 BFGS: 296 17:26:31 -0.048574 0.0037 BFGS: 297 17:26:31 -0.049057 0.0035 BFGS: 298 17:26:31 -0.049612 0.0032 BFGS: 299 17:26:31 -0.050276 0.0027 BFGS: 300 17:26:31 -0.051150 0.0018 BFGS: 301 17:26:31 -0.051791 0.0013 BFGS: 302 17:26:31 -0.051957 0.0013 BFGS: 303 17:26:31 -0.052115 0.0013 BFGS: 304 17:26:31 -0.052185 0.0012 BFGS: 305 17:26:31 -0.052197 0.0012 BFGS: 306 17:26:31 -0.052198 0.0012 BFGS: 307 17:26:31 -0.052198 0.0012 BFGS: 308 17:26:31 -0.052198 0.0012 BFGS: 309 17:26:31 -0.052198 0.0012 BFGS: 310 17:26:31 -0.052199 0.0011 BFGS: 311 17:26:31 -0.052201 0.0011 BFGS: 312 17:26:31 -0.052207 0.0011 BFGS: 313 17:26:31 -0.052220 0.0010 BFGS: 314 17:26:31 -0.052249 0.0007 BFGS: 315 17:26:31 -0.052284 0.0005 BFGS: 316 17:26:31 -0.052322 0.0004 BFGS: 317 17:26:31 -0.052359 0.0003 BFGS: 318 17:26:31 -0.052390 0.0002 BFGS: 319 17:26:31 -0.052406 0.0000 BFGS: 320 17:26:31 -0.052407 0.0000 BFGS: 321 17:26:31 -0.052407 0.0000 BFGS: 322 17:26:31 -0.052407 0.0000 BFGS: 323 17:26:31 -0.052407 0.0000 BFGS: 324 17:26:31 -0.052407 0.0000 Minimization converged after 324 steps. Maximum force component: 1.3905000082426279e-09 eV/Angstrom Maximum stress component: 1.708272027788147e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[9.99999996e-01 2.31650745e-01 8.75000002e-01] [3.57901708e-09 7.68349255e-01 8.75000002e-01] [2.68349255e-01 4.99999996e-01 3.75000002e-01] [7.31650745e-01 5.00000004e-01 3.75000002e-01] [5.00000004e-01 7.31650745e-01 1.24999998e-01] [4.99999996e-01 2.68349255e-01 1.24999998e-01] [2.31650745e-01 9.99999996e-01 6.24999998e-01] [7.68349255e-01 3.57901819e-09 6.24999998e-01] [5.00000004e-01 2.68349255e-01 6.24999998e-01] [4.99999996e-01 7.31650745e-01 6.24999998e-01] [2.31650745e-01 3.57901819e-09 1.24999998e-01] [7.68349255e-01 9.99999996e-01 1.24999998e-01] [9.99999996e-01 7.68349255e-01 3.75000002e-01] [3.57901708e-09 2.31650745e-01 3.75000002e-01] [2.68349255e-01 5.00000004e-01 8.75000002e-01] [7.31650745e-01 4.99999996e-01 8.75000002e-01]] cellpar = Cell([[15.040581027359496, 3.5797945251390474e-36, -1.1932890713617517e-37], [5.090646154806941e-36, 15.040581027359542, -8.162303366420971e-18], [6.595536647409013e-37, -7.627899501079942e-18, 11.538860274439884]]) forces = [[ 6.43402756e-10 -1.39050001e-09 -1.21220315e-10] [-6.43402756e-10 1.39050001e-09 -1.21220315e-10] [ 1.39050001e-09 6.43402756e-10 -1.21220315e-10] [-1.39050001e-09 -6.43402756e-10 -1.21220315e-10] [-6.43402756e-10 -1.39050001e-09 1.21220315e-10] [ 6.43402756e-10 1.39050001e-09 1.21220315e-10] [-1.39050001e-09 6.43402756e-10 1.21220315e-10] [ 1.39050001e-09 -6.43402756e-10 1.21220315e-10] [-6.43402756e-10 1.39050001e-09 1.21220315e-10] [ 6.43402756e-10 -1.39050001e-09 1.21220315e-10] [-1.39050001e-09 -6.43402756e-10 1.21220315e-10] [ 1.39050001e-09 6.43402756e-10 1.21220315e-10] [ 6.43402756e-10 1.39050001e-09 -1.21220315e-10] [-6.43402756e-10 -1.39050001e-09 -1.21220315e-10] [ 1.39050001e-09 -6.43402756e-10 -1.21220315e-10] [-1.39050001e-09 6.43402756e-10 -1.21220315e-10]] stress = [ 1.70827203e-11 1.70827203e-11 -5.03777519e-13 -2.24009945e-28 1.38714854e-37 -6.72281823e-55] energy per atom = -0.003274986401995263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP16_138_j, while relaxed is A_tI8_139_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.