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 17:38:39 22.025137 4.379405 BFGS: 1 17:38:39 18.636209 3.710098 BFGS: 2 17:38:39 15.941945 3.290725 BFGS: 3 17:38:39 13.841641 2.936768 BFGS: 4 17:38:39 12.168679 2.633386 BFGS: 5 17:38:39 10.812830 2.370149 BFGS: 6 17:38:39 9.697810 2.139435 BFGS: 7 17:38:39 8.769007 1.935512 BFGS: 8 17:38:39 7.986300 1.753971 BFGS: 9 17:38:39 7.319614 1.591366 BFGS: 10 17:38:39 6.746048 1.444963 BFGS: 11 17:38:39 6.247951 1.312568 BFGS: 12 17:38:39 5.811586 1.192405 BFGS: 13 17:38:39 5.426177 1.083019 BFGS: 14 17:38:39 5.083220 0.983212 BFGS: 15 17:38:39 4.775965 0.891982 BFGS: 16 17:38:39 4.499031 0.808489 BFGS: 17 17:38:40 4.248104 0.732017 BFGS: 18 17:38:40 4.019711 0.661954 BFGS: 19 17:38:40 3.811034 0.636636 BFGS: 20 17:38:40 3.619778 0.627731 BFGS: 21 17:38:40 3.444051 0.618582 BFGS: 22 17:38:40 3.282283 0.609222 BFGS: 23 17:38:40 3.133151 0.599685 BFGS: 24 17:38:40 2.995528 0.590009 BFGS: 25 17:38:40 2.868440 0.580231 BFGS: 26 17:38:40 2.751030 0.570386 BFGS: 27 17:38:40 2.642530 0.560506 BFGS: 28 17:38:40 2.542248 0.550620 BFGS: 29 17:38:40 2.449543 0.540755 BFGS: 30 17:38:40 2.363821 0.530932 BFGS: 31 17:38:40 2.284521 0.521169 BFGS: 32 17:38:40 2.211112 0.511481 BFGS: 33 17:38:41 2.143087 0.501878 BFGS: 34 17:38:41 2.079963 0.492367 BFGS: 35 17:38:41 2.021275 0.482952 BFGS: 36 17:38:42 1.966579 0.473635 BFGS: 37 17:38:42 1.915450 0.464414 BFGS: 38 17:38:42 1.867487 0.455286 BFGS: 39 17:38:42 1.822307 0.446248 BFGS: 40 17:38:42 1.779551 0.437293 BFGS: 41 17:38:42 1.738884 0.428416 BFGS: 42 17:38:42 1.699996 0.419612 BFGS: 43 17:38:42 1.662605 0.410875 BFGS: 44 17:38:42 1.626453 0.402201 BFGS: 45 17:38:42 1.591309 0.393587 BFGS: 46 17:38:43 1.556971 0.385029 BFGS: 47 17:38:43 1.523259 0.376527 BFGS: 48 17:38:43 1.490020 0.368080 BFGS: 49 17:38:43 1.457123 0.359689 BFGS: 50 17:38:43 1.424457 0.351355 BFGS: 51 17:38:43 1.391931 0.343081 BFGS: 52 17:38:43 1.359470 0.334870 BFGS: 53 17:38:43 1.327017 0.326726 BFGS: 54 17:38:43 1.294523 0.318652 BFGS: 55 17:38:43 1.261954 0.310652 BFGS: 56 17:38:44 1.229284 0.302731 BFGS: 57 17:38:44 1.196590 0.294913 BFGS: 58 17:38:44 1.164106 0.287261 BFGS: 59 17:38:44 1.131813 0.279770 BFGS: 60 17:38:44 1.099699 0.272438 BFGS: 61 17:38:44 1.067757 0.265488 BFGS: 62 17:38:44 1.035981 0.262336 BFGS: 63 17:38:44 1.004368 0.258581 BFGS: 64 17:38:44 0.972911 0.254247 BFGS: 65 17:38:44 0.941606 0.249359 BFGS: 66 17:38:44 0.910439 0.243938 BFGS: 67 17:38:44 0.879397 0.238008 BFGS: 68 17:38:44 0.848456 0.231589 BFGS: 69 17:38:44 0.817587 0.224704 BFGS: 70 17:38:45 0.786749 0.217373 BFGS: 71 17:38:45 0.755892 0.209618 BFGS: 72 17:38:45 0.724954 0.201463 BFGS: 73 17:38:45 0.693860 0.192930 BFGS: 74 17:38:45 0.662522 0.184047 BFGS: 75 17:38:45 0.630845 0.175697 BFGS: 76 17:38:45 0.598722 0.169301 BFGS: 77 17:38:45 0.566047 0.162735 BFGS: 78 17:38:46 0.532722 0.155961 BFGS: 79 17:38:46 0.498668 0.148944 BFGS: 80 17:38:46 0.463855 0.141659 BFGS: 81 17:38:46 0.428323 0.134097 BFGS: 82 17:38:46 0.392226 0.126277 BFGS: 83 17:38:46 0.355876 0.118255 BFGS: 84 17:38:46 0.319790 0.110139 BFGS: 85 17:38:46 0.284722 0.102098 BFGS: 86 17:38:46 0.251654 0.094364 BFGS: 87 17:38:46 0.221716 0.087212 BFGS: 88 17:38:47 0.196011 0.080927 BFGS: 89 17:38:47 0.175383 0.075737 BFGS: 90 17:38:47 0.160183 0.071761 BFGS: 91 17:38:47 0.150153 0.068967 BFGS: 92 17:38:47 0.144457 0.067176 BFGS: 93 17:38:47 0.141817 0.066099 BFGS: 94 17:38:47 0.140739 0.065428 BFGS: 95 17:38:47 0.139776 0.064758 BFGS: 96 17:38:47 0.138601 0.063994 BFGS: 97 17:38:47 0.137330 0.063207 BFGS: 98 17:38:48 0.136033 0.062415 BFGS: 99 17:38:48 0.134769 0.061632 BFGS: 100 17:38:48 0.133566 0.060868 BFGS: 101 17:38:48 0.132421 0.060124 BFGS: 102 17:38:48 0.131309 0.059397 BFGS: 103 17:38:48 0.130191 0.058679 BFGS: 104 17:38:48 0.129029 0.057965 BFGS: 105 17:38:48 0.127792 0.057248 BFGS: 106 17:38:48 0.126460 0.056524 BFGS: 107 17:38:48 0.125019 0.055791 BFGS: 108 17:38:48 0.123467 0.055047 BFGS: 109 17:38:48 0.121805 0.054292 BFGS: 110 17:38:49 0.120037 0.053527 BFGS: 111 17:38:49 0.118170 0.052754 BFGS: 112 17:38:49 0.116212 0.051972 BFGS: 113 17:38:49 0.114171 0.051184 BFGS: 114 17:38:49 0.112056 0.050391 BFGS: 115 17:38:49 0.109875 0.049595 BFGS: 116 17:38:49 0.107637 0.048795 BFGS: 117 17:38:49 0.105350 0.047995 BFGS: 118 17:38:49 0.103021 0.047194 BFGS: 119 17:38:49 0.100659 0.046395 BFGS: 120 17:38:49 0.098271 0.045599 BFGS: 121 17:38:49 0.095863 0.044806 BFGS: 122 17:38:49 0.093443 0.044018 BFGS: 123 17:38:49 0.091017 0.043235 BFGS: 124 17:38:49 0.088590 0.042459 BFGS: 125 17:38:49 0.086168 0.041690 BFGS: 126 17:38:50 0.083755 0.040930 BFGS: 127 17:38:50 0.081357 0.040179 BFGS: 128 17:38:50 0.078978 0.039437 BFGS: 129 17:38:50 0.076620 0.038705 BFGS: 130 17:38:50 0.074288 0.037984 BFGS: 131 17:38:50 0.071983 0.037274 BFGS: 132 17:38:51 0.069709 0.036574 BFGS: 133 17:38:51 0.067467 0.035887 BFGS: 134 17:38:51 0.065259 0.035211 BFGS: 135 17:38:51 0.063087 0.034546 BFGS: 136 17:38:51 0.060951 0.033894 BFGS: 137 17:38:51 0.058851 0.033253 BFGS: 138 17:38:52 0.056790 0.032624 BFGS: 139 17:38:52 0.054766 0.032006 BFGS: 140 17:38:52 0.052780 0.031400 BFGS: 141 17:38:52 0.050832 0.030805 BFGS: 142 17:38:52 0.048921 0.030222 BFGS: 143 17:38:53 0.047047 0.029649 BFGS: 144 17:38:53 0.045209 0.029086 BFGS: 145 17:38:53 0.043407 0.028534 BFGS: 146 17:38:53 0.041641 0.027991 BFGS: 147 17:38:53 0.039908 0.027459 BFGS: 148 17:38:53 0.038209 0.026935 BFGS: 149 17:38:53 0.036542 0.026420 BFGS: 150 17:38:53 0.034906 0.025914 BFGS: 151 17:38:54 0.033302 0.025416 BFGS: 152 17:38:54 0.031726 0.024926 BFGS: 153 17:38:54 0.030180 0.024444 BFGS: 154 17:38:54 0.028661 0.023969 BFGS: 155 17:38:54 0.027169 0.023501 BFGS: 156 17:38:54 0.025703 0.023039 BFGS: 157 17:38:54 0.024262 0.022583 BFGS: 158 17:38:54 0.022845 0.022134 BFGS: 159 17:38:54 0.021451 0.021690 BFGS: 160 17:38:54 0.020080 0.021252 BFGS: 161 17:38:54 0.018730 0.020818 BFGS: 162 17:38:55 0.017400 0.020389 BFGS: 163 17:38:55 0.016091 0.019965 BFGS: 164 17:38:55 0.014801 0.019545 BFGS: 165 17:38:55 0.013529 0.019130 BFGS: 166 17:38:55 0.012275 0.018718 BFGS: 167 17:38:55 0.011038 0.018309 BFGS: 168 17:38:55 0.009817 0.017904 BFGS: 169 17:38:55 0.008612 0.017502 BFGS: 170 17:38:55 0.007422 0.017102 BFGS: 171 17:38:56 0.006247 0.016706 BFGS: 172 17:38:56 0.005085 0.016312 BFGS: 173 17:38:56 0.003937 0.015920 BFGS: 174 17:38:56 0.002801 0.015530 BFGS: 175 17:38:56 0.001677 0.015142 BFGS: 176 17:38:56 0.000565 0.014755 BFGS: 177 17:38:56 -0.000537 0.014370 BFGS: 178 17:38:56 -0.001628 0.013986 BFGS: 179 17:38:56 -0.002710 0.013603 BFGS: 180 17:38:56 -0.003783 0.013221 BFGS: 181 17:38:57 -0.004847 0.012840 BFGS: 182 17:38:57 -0.005904 0.012459 BFGS: 183 17:38:57 -0.006954 0.012078 BFGS: 184 17:38:57 -0.007997 0.011697 BFGS: 185 17:38:57 -0.009035 0.011316 BFGS: 186 17:38:57 -0.010067 0.010935 BFGS: 187 17:38:57 -0.011096 0.010552 BFGS: 188 17:38:57 -0.012120 0.010169 BFGS: 189 17:38:57 -0.013142 0.009785 BFGS: 190 17:38:57 -0.014162 0.009399 BFGS: 191 17:38:57 -0.015181 0.009012 BFGS: 192 17:38:58 -0.016199 0.008622 BFGS: 193 17:38:58 -0.017218 0.008231 BFGS: 194 17:38:58 -0.018237 0.007837 BFGS: 195 17:38:58 -0.019257 0.007440 BFGS: 196 17:38:58 -0.020280 0.007041 BFGS: 197 17:38:58 -0.021304 0.006639 BFGS: 198 17:38:58 -0.022330 0.006233 BFGS: 199 17:38:58 -0.023358 0.005824 BFGS: 200 17:38:58 -0.024386 0.005411 BFGS: 201 17:38:58 -0.025413 0.004995 BFGS: 202 17:38:58 -0.026437 0.004575 BFGS: 203 17:38:59 -0.027455 0.004153 BFGS: 204 17:38:59 -0.028461 0.003727 BFGS: 205 17:38:59 -0.029451 0.003299 BFGS: 206 17:38:59 -0.030417 0.002868 BFGS: 207 17:38:59 -0.031351 0.002550 BFGS: 208 17:38:59 -0.032241 0.002245 BFGS: 209 17:38:59 -0.033077 0.001952 BFGS: 210 17:38:59 -0.033843 0.002115 BFGS: 211 17:38:59 -0.034524 0.002284 BFGS: 212 17:38:59 -0.035099 0.002456 BFGS: 213 17:39:00 -0.035540 0.002627 BFGS: 214 17:39:00 -0.035764 0.002765 BFGS: 215 17:39:00 -0.035819 0.002802 BFGS: 216 17:39:00 -0.035911 0.002827 BFGS: 217 17:39:00 -0.035996 0.002823 BFGS: 218 17:39:00 -0.036077 0.002807 BFGS: 219 17:39:00 -0.036155 0.002785 BFGS: 220 17:39:00 -0.036232 0.002758 BFGS: 221 17:39:00 -0.036307 0.002728 BFGS: 222 17:39:01 -0.036379 0.002694 BFGS: 223 17:39:01 -0.036450 0.002656 BFGS: 224 17:39:01 -0.036519 0.002614 BFGS: 225 17:39:01 -0.036587 0.002568 BFGS: 226 17:39:01 -0.036656 0.002518 BFGS: 227 17:39:01 -0.036725 0.002463 BFGS: 228 17:39:01 -0.036797 0.002405 BFGS: 229 17:39:01 -0.036873 0.002343 BFGS: 230 17:39:01 -0.036953 0.002278 BFGS: 231 17:39:01 -0.037039 0.002210 BFGS: 232 17:39:02 -0.037131 0.002139 BFGS: 233 17:39:02 -0.037231 0.002065 BFGS: 234 17:39:02 -0.037340 0.001989 BFGS: 235 17:39:02 -0.037460 0.001911 BFGS: 236 17:39:02 -0.037591 0.001831 BFGS: 237 17:39:02 -0.037736 0.001749 BFGS: 238 17:39:02 -0.037896 0.001666 BFGS: 239 17:39:02 -0.038071 0.001582 BFGS: 240 17:39:02 -0.038263 0.001499 BFGS: 241 17:39:02 -0.038470 0.001536 BFGS: 242 17:39:03 -0.038694 0.001596 BFGS: 243 17:39:03 -0.038933 0.001654 BFGS: 244 17:39:03 -0.039184 0.001708 BFGS: 245 17:39:03 -0.039445 0.001755 BFGS: 246 17:39:03 -0.039711 0.001793 BFGS: 247 17:39:03 -0.039977 0.001820 BFGS: 248 17:39:03 -0.040237 0.001832 BFGS: 249 17:39:03 -0.040485 0.001828 BFGS: 250 17:39:03 -0.040717 0.001806 BFGS: 251 17:39:03 -0.040928 0.001768 BFGS: 252 17:39:04 -0.041119 0.001713 BFGS: 253 17:39:04 -0.041289 0.001645 BFGS: 254 17:39:04 -0.041438 0.001563 BFGS: 255 17:39:04 -0.041569 0.001471 BFGS: 256 17:39:04 -0.041681 0.001368 BFGS: 257 17:39:04 -0.041775 0.001257 BFGS: 258 17:39:04 -0.041852 0.001137 BFGS: 259 17:39:04 -0.041911 0.001010 BFGS: 260 17:39:04 -0.041954 0.000874 BFGS: 261 17:39:05 -0.041978 0.000731 BFGS: 262 17:39:05 -0.041984 0.000751 BFGS: 263 17:39:05 -0.041984 0.000750 BFGS: 264 17:39:05 -0.041994 0.000745 BFGS: 265 17:39:05 -0.042000 0.000762 BFGS: 266 17:39:05 -0.042005 0.000800 BFGS: 267 17:39:05 -0.042006 0.000819 BFGS: 268 17:39:05 -0.042007 0.000824 BFGS: 269 17:39:05 -0.042008 0.000830 BFGS: 270 17:39:05 -0.042010 0.000840 BFGS: 271 17:39:06 -0.042017 0.000859 BFGS: 272 17:39:06 -0.042034 0.000899 BFGS: 273 17:39:06 -0.042081 0.000987 BFGS: 274 17:39:06 -0.042211 0.001196 BFGS: 275 17:39:06 -0.042404 0.001413 BFGS: 276 17:39:06 -0.042651 0.001623 BFGS: 277 17:39:06 -0.042929 0.001828 BFGS: 278 17:39:06 -0.043225 0.002034 BFGS: 279 17:39:06 -0.043529 0.002243 BFGS: 280 17:39:06 -0.043838 0.002454 BFGS: 281 17:39:07 -0.044149 0.002664 BFGS: 282 17:39:07 -0.044458 0.002871 BFGS: 283 17:39:07 -0.044761 0.003072 BFGS: 284 17:39:07 -0.045050 0.003263 BFGS: 285 17:39:07 -0.045323 0.003440 BFGS: 286 17:39:07 -0.045578 0.003598 BFGS: 287 17:39:07 -0.045818 0.003735 BFGS: 288 17:39:07 -0.046052 0.003847 BFGS: 289 17:39:07 -0.046291 0.003933 BFGS: 290 17:39:08 -0.046540 0.003993 BFGS: 291 17:39:08 -0.046808 0.004028 BFGS: 292 17:39:08 -0.047098 0.004036 BFGS: 293 17:39:08 -0.047414 0.004014 BFGS: 294 17:39:08 -0.047761 0.003959 BFGS: 295 17:39:08 -0.048145 0.003863 BFGS: 296 17:39:08 -0.048574 0.003717 BFGS: 297 17:39:08 -0.049057 0.003504 BFGS: 298 17:39:08 -0.049612 0.003195 BFGS: 299 17:39:08 -0.050276 0.002724 BFGS: 300 17:39:09 -0.051150 0.001841 BFGS: 301 17:39:09 -0.051791 0.001349 BFGS: 302 17:39:09 -0.051957 0.001321 BFGS: 303 17:39:09 -0.052115 0.001292 BFGS: 304 17:39:09 -0.052185 0.001231 BFGS: 305 17:39:09 -0.052197 0.001184 BFGS: 306 17:39:09 -0.052198 0.001176 BFGS: 307 17:39:09 -0.052198 0.001174 BFGS: 308 17:39:09 -0.052198 0.001169 BFGS: 309 17:39:09 -0.052198 0.001163 BFGS: 310 17:39:09 -0.052199 0.001149 BFGS: 311 17:39:10 -0.052201 0.001124 BFGS: 312 17:39:10 -0.052207 0.001070 BFGS: 313 17:39:10 -0.052220 0.000960 BFGS: 314 17:39:10 -0.052249 0.000745 BFGS: 315 17:39:10 -0.052284 0.000543 BFGS: 316 17:39:10 -0.052322 0.000370 BFGS: 317 17:39:10 -0.052359 0.000274 BFGS: 318 17:39:10 -0.052390 0.000179 BFGS: 319 17:39:10 -0.052406 0.000046 BFGS: 320 17:39:10 -0.052407 0.000013 BFGS: 321 17:39:10 -0.052407 0.000007 BFGS: 322 17:39:11 -0.052407 0.000000 BFGS: 323 17:39:11 -0.052407 0.000000 BFGS: 324 17:39:11 -0.052407 0.000000 Minimization converged after 324 steps. Maximum force component: 1.3905187738782826e-09 eV/Angstrom Maximum stress component: 1.7083045651036725e-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] [3.57912699e-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 3.57912566e-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 3.57912566e-09 1.24999998e-01] [7.68349255e-01 9.99999996e-01 1.24999998e-01] [9.99999996e-01 7.68349255e-01 3.75000002e-01] [3.57912699e-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([[15.040581027367544, -1.1968918171542282e-35, 4.8714048254753225e-37], [-1.1325366342077234e-36, 15.040581027367491, -4.0804635531861265e-19], [-2.6086171568494724e-36, -1.1829332594478229e-18, 11.5388602744353]]) forces = [[ 6.43422475e-10 -1.39051877e-09 -1.21227493e-10] [-6.43422475e-10 1.39051877e-09 -1.21227493e-10] [ 1.39051877e-09 6.43422475e-10 -1.21227493e-10] [-1.39051877e-09 -6.43422475e-10 -1.21227493e-10] [-6.43422475e-10 -1.39051877e-09 1.21227493e-10] [ 6.43422475e-10 1.39051877e-09 1.21227493e-10] [-1.39051877e-09 6.43422475e-10 1.21227493e-10] [ 1.39051877e-09 -6.43422475e-10 1.21227493e-10] [-6.43422475e-10 1.39051877e-09 1.21227493e-10] [ 6.43422475e-10 -1.39051877e-09 1.21227493e-10] [-1.39051877e-09 -6.43422475e-10 1.21227493e-10] [ 1.39051877e-09 6.43422475e-10 1.21227493e-10] [ 6.43422475e-10 1.39051877e-09 -1.21227493e-10] [-6.43422475e-10 -1.39051877e-09 -1.21227493e-10] [ 1.39051877e-09 -6.43422475e-10 -1.21227493e-10] [-1.39051877e-09 6.43422475e-10 -1.21227493e-10]] stress = [ 1.70830457e-11 1.70830457e-11 -5.03806765e-13 8.37285216e-29 -4.33483920e-38 1.72204949e-54] energy per atom = -0.003274986401998596 =============================================== 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.