element(s): ['H', 'W'] AFLOW prototype label: A5B_oP12_28_c2d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1253', '0.58707329', '0.5002204', '0.84626775', '0.55635221', '0.13827679', '0.022328317', '0.89711565', '0.69471135', '0.55249409', '0.92665342', '0.27024102', '0.043925651'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.25 0.84626775 0.55635221] [0.89711565 0.69471135 0.55249409] [0.92665342 0.27024102 0.04392565] [0.25 0.13827679 0.02232832]] spacegroup = 28 cell = [[6.1253, 0, 0], [0, 3.596, 0], [0, 0, 3.064]] ========================================= Step Time Energy fmax BFGS: 0 16:58:16 -0.262502 4.4574 BFGS: 1 16:58:16 -0.900433 1.4360 BFGS: 2 16:58:16 -1.182446 1.0864 BFGS: 3 16:58:16 -1.343037 0.8756 BFGS: 4 16:58:17 -1.467061 0.9468 BFGS: 5 16:58:17 -1.559850 0.8679 BFGS: 6 16:58:17 -1.641645 0.7768 BFGS: 7 16:58:17 -1.719570 0.6881 BFGS: 8 16:58:17 -1.795215 0.6245 BFGS: 9 16:58:17 -1.868080 0.6643 BFGS: 10 16:58:17 -1.937672 0.6926 BFGS: 11 16:58:17 -2.004212 0.7106 BFGS: 12 16:58:17 -2.067983 0.7191 BFGS: 13 16:58:17 -2.129740 0.7187 BFGS: 14 16:58:17 -2.190980 0.7110 BFGS: 15 16:58:17 -2.250545 0.6996 BFGS: 16 16:58:17 -2.308050 0.6944 BFGS: 17 16:58:17 -2.363683 0.7026 BFGS: 18 16:58:17 -2.417586 0.7091 BFGS: 19 16:58:17 -2.469883 0.7140 BFGS: 20 16:58:17 -2.520689 0.7177 BFGS: 21 16:58:17 -2.570106 0.7192 BFGS: 22 16:58:17 -2.618278 0.7194 BFGS: 23 16:58:17 -2.665449 0.7202 BFGS: 24 16:58:17 -2.711628 0.7217 BFGS: 25 16:58:17 -2.756575 0.7237 BFGS: 26 16:58:17 -2.800076 0.7262 BFGS: 27 16:58:17 -2.841960 0.7294 BFGS: 28 16:58:17 -2.882114 0.7334 BFGS: 29 16:58:17 -2.920484 0.7380 BFGS: 30 16:58:17 -2.956948 0.7411 BFGS: 31 16:58:17 -2.991628 0.7418 BFGS: 32 16:58:17 -3.024706 0.7399 BFGS: 33 16:58:17 -3.056331 0.7357 BFGS: 34 16:58:17 -3.086670 0.7291 BFGS: 35 16:58:17 -3.115941 0.7200 BFGS: 36 16:58:17 -3.144415 0.7086 BFGS: 37 16:58:17 -3.172412 0.6952 BFGS: 38 16:58:17 -3.200243 0.6804 BFGS: 39 16:58:17 -3.228099 0.6642 BFGS: 40 16:58:17 -3.256133 0.6470 BFGS: 41 16:58:17 -3.284452 0.6299 BFGS: 42 16:58:17 -3.312944 0.6131 BFGS: 43 16:58:17 -3.341408 0.5974 BFGS: 44 16:58:17 -3.369544 0.5831 BFGS: 45 16:58:17 -3.397014 0.5699 BFGS: 46 16:58:17 -3.423554 0.5572 BFGS: 47 16:58:17 -3.449055 0.5451 BFGS: 48 16:58:17 -3.473478 0.5338 BFGS: 49 16:58:17 -3.496848 0.5233 BFGS: 50 16:58:17 -3.519240 0.5133 BFGS: 51 16:58:17 -3.540823 0.5038 BFGS: 52 16:58:17 -3.561769 0.4949 BFGS: 53 16:58:17 -3.582242 0.4866 BFGS: 54 16:58:17 -3.602393 0.4789 BFGS: 55 16:58:17 -3.622358 0.4716 BFGS: 56 16:58:17 -3.642252 0.4648 BFGS: 57 16:58:17 -3.662175 0.4584 BFGS: 58 16:58:17 -3.682206 0.4525 BFGS: 59 16:58:17 -3.702410 0.4469 BFGS: 60 16:58:17 -3.722837 0.4418 BFGS: 61 16:58:17 -3.743523 0.4370 BFGS: 62 16:58:17 -3.764492 0.4355 BFGS: 63 16:58:17 -3.785771 0.4399 BFGS: 64 16:58:17 -3.807377 0.4442 BFGS: 65 16:58:17 -3.829317 0.4482 BFGS: 66 16:58:17 -3.851597 0.4520 BFGS: 67 16:58:17 -3.874228 0.4555 BFGS: 68 16:58:17 -3.897234 0.4587 BFGS: 69 16:58:17 -3.920639 0.4617 BFGS: 70 16:58:17 -3.944467 0.4645 BFGS: 71 16:58:17 -3.968735 0.4671 BFGS: 72 16:58:17 -3.993461 0.4694 BFGS: 73 16:58:17 -4.018635 0.4711 BFGS: 74 16:58:17 -4.044161 0.4724 BFGS: 75 16:58:17 -4.069952 0.4731 BFGS: 76 16:58:17 -4.095931 0.4771 BFGS: 77 16:58:17 -4.122020 0.4881 BFGS: 78 16:58:17 -4.148122 0.5003 BFGS: 79 16:58:17 -4.174179 0.5134 BFGS: 80 16:58:17 -4.200157 0.5271 BFGS: 81 16:58:17 -4.226050 0.5410 BFGS: 82 16:58:17 -4.251859 0.5550 BFGS: 83 16:58:17 -4.277592 0.5688 BFGS: 84 16:58:17 -4.303252 0.5826 BFGS: 85 16:58:17 -4.328847 0.5964 BFGS: 86 16:58:17 -4.354571 0.6118 BFGS: 87 16:58:17 -4.380326 0.6283 BFGS: 88 16:58:17 -4.406141 0.6461 BFGS: 89 16:58:17 -4.432045 0.6650 BFGS: 90 16:58:17 -4.458067 0.6852 BFGS: 91 16:58:17 -4.484203 0.7066 BFGS: 92 16:58:17 -4.510306 0.7293 BFGS: 93 16:58:17 -4.536387 0.7534 BFGS: 94 16:58:17 -4.562545 0.7789 BFGS: 95 16:58:17 -4.588879 0.8060 BFGS: 96 16:58:17 -4.615492 0.8346 BFGS: 97 16:58:17 -4.642496 0.8762 BFGS: 98 16:58:17 -4.670011 0.9241 BFGS: 99 16:58:17 -4.698166 0.9753 BFGS: 100 16:58:17 -4.727110 1.0299 BFGS: 101 16:58:17 -4.757008 1.0875 BFGS: 102 16:58:17 -4.788044 1.1478 BFGS: 103 16:58:17 -4.820413 1.2104 BFGS: 104 16:58:17 -4.854320 1.2745 BFGS: 105 16:58:17 -4.889897 1.3393 BFGS: 106 16:58:17 -4.927230 1.4037 BFGS: 107 16:58:17 -4.966374 1.4664 BFGS: 108 16:58:17 -5.007331 1.5260 BFGS: 109 16:58:17 -5.050039 1.5810 BFGS: 110 16:58:17 -5.094355 1.6300 BFGS: 111 16:58:17 -5.140065 1.6717 BFGS: 112 16:58:17 -5.186907 1.7049 BFGS: 113 16:58:17 -5.234584 1.7289 BFGS: 114 16:58:17 -5.282796 1.7430 BFGS: 115 16:58:17 -5.331258 1.7471 BFGS: 116 16:58:17 -5.379709 1.7411 BFGS: 117 16:58:17 -5.427919 1.7255 BFGS: 118 16:58:17 -5.475700 1.7007 BFGS: 119 16:58:17 -5.522898 1.6674 BFGS: 120 16:58:17 -5.569361 1.6264 BFGS: 121 16:58:17 -5.614967 1.5783 BFGS: 122 16:58:17 -5.659635 1.5241 BFGS: 123 16:58:18 -5.703309 1.4644 BFGS: 124 16:58:18 -5.745954 1.4002 BFGS: 125 16:58:18 -5.787548 1.3325 BFGS: 126 16:58:18 -5.827930 1.2628 BFGS: 127 16:58:18 -5.866986 1.1923 BFGS: 128 16:58:18 -5.904665 1.1583 BFGS: 129 16:58:18 -5.940966 1.1273 BFGS: 130 16:58:18 -5.976015 1.0973 BFGS: 131 16:58:18 -6.009928 1.0683 BFGS: 132 16:58:18 -6.042802 1.0406 BFGS: 133 16:58:18 -6.074720 1.0142 BFGS: 134 16:58:18 -6.105752 0.9892 BFGS: 135 16:58:18 -6.135961 0.9656 BFGS: 136 16:58:18 -6.165393 0.9435 BFGS: 137 16:58:18 -6.194086 0.9228 BFGS: 138 16:58:18 -6.222077 0.9036 BFGS: 139 16:58:18 -6.249403 0.8859 BFGS: 140 16:58:18 -6.276097 0.8697 BFGS: 141 16:58:18 -6.302192 0.8549 BFGS: 142 16:58:18 -6.327718 0.8415 BFGS: 143 16:58:18 -6.352706 0.8293 BFGS: 144 16:58:18 -6.377184 0.8185 BFGS: 145 16:58:18 -6.401180 0.8088 BFGS: 146 16:58:18 -6.424727 0.8002 BFGS: 147 16:58:18 -6.447850 0.7927 BFGS: 148 16:58:18 -6.470576 0.7861 BFGS: 149 16:58:18 -6.492927 0.7804 BFGS: 150 16:58:18 -6.514928 0.7755 BFGS: 151 16:58:18 -6.536599 0.7713 BFGS: 152 16:58:18 -6.557960 0.7678 BFGS: 153 16:58:18 -6.579028 0.7648 BFGS: 154 16:58:18 -6.599819 0.7623 BFGS: 155 16:58:18 -6.620348 0.7602 BFGS: 156 16:58:18 -6.640629 0.7585 BFGS: 157 16:58:18 -6.660673 0.7571 BFGS: 158 16:58:18 -6.680491 0.7560 BFGS: 159 16:58:18 -6.700095 0.7551 BFGS: 160 16:58:18 -6.719492 0.7543 BFGS: 161 16:58:18 -6.738690 0.7536 BFGS: 162 16:58:18 -6.757705 0.7530 BFGS: 163 16:58:18 -6.776555 0.7523 BFGS: 164 16:58:18 -6.795261 0.7517 BFGS: 165 16:58:18 -6.813837 0.7530 BFGS: 166 16:58:18 -6.832296 0.7647 BFGS: 167 16:58:18 -6.850652 0.7763 BFGS: 168 16:58:18 -6.868913 0.7877 BFGS: 169 16:58:18 -6.887092 0.7991 BFGS: 170 16:58:18 -6.905198 0.8103 BFGS: 171 16:58:18 -6.923240 0.8213 BFGS: 172 16:58:18 -6.941226 0.8322 BFGS: 173 16:58:18 -6.959162 0.8429 BFGS: 174 16:58:18 -6.977054 0.8533 BFGS: 175 16:58:18 -6.994905 0.8635 BFGS: 176 16:58:18 -7.012713 0.8735 BFGS: 177 16:58:19 -7.030476 0.8833 BFGS: 178 16:58:19 -7.048196 0.8929 BFGS: 179 16:58:19 -7.065871 0.9023 BFGS: 180 16:58:19 -7.083503 0.9115 BFGS: 181 16:58:19 -7.101092 0.9204 BFGS: 182 16:58:19 -7.118637 0.9292 BFGS: 183 16:58:19 -7.136140 0.9377 BFGS: 184 16:58:19 -7.153600 0.9460 BFGS: 185 16:58:19 -7.171018 0.9543 BFGS: 186 16:58:19 -7.188398 0.9623 BFGS: 187 16:58:19 -7.205738 0.9702 BFGS: 188 16:58:19 -7.223038 0.9779 BFGS: 189 16:58:19 -7.240297 0.9855 BFGS: 190 16:58:19 -7.257516 0.9928 BFGS: 191 16:58:19 -7.274696 1.0000 BFGS: 192 16:58:19 -7.291840 1.0069 BFGS: 193 16:58:19 -7.308948 1.0137 BFGS: 194 16:58:19 -7.326023 1.0202 BFGS: 195 16:58:19 -7.343066 1.0265 BFGS: 196 16:58:19 -7.360083 1.0325 BFGS: 197 16:58:19 -7.377074 1.0383 BFGS: 198 16:58:19 -7.394040 1.0437 BFGS: 199 16:58:19 -7.410979 1.0489 BFGS: 200 16:58:19 -7.427891 1.0539 BFGS: 201 16:58:19 -7.444776 1.0584 BFGS: 202 16:58:19 -7.461636 1.0627 BFGS: 203 16:58:19 -7.478474 1.0666 BFGS: 204 16:58:19 -7.495290 1.0701 BFGS: 205 16:58:19 -7.512081 1.0732 BFGS: 206 16:58:19 -7.528847 1.0760 BFGS: 207 16:58:19 -7.545586 1.0784 BFGS: 208 16:58:19 -7.562295 1.0804 BFGS: 209 16:58:19 -7.578972 1.0822 BFGS: 210 16:58:19 -7.595615 1.0836 BFGS: 211 16:58:19 -7.612223 1.0847 BFGS: 212 16:58:19 -7.628793 1.0855 BFGS: 213 16:58:20 -7.645323 1.0860 BFGS: 214 16:58:20 -7.661812 1.0862 BFGS: 215 16:58:20 -7.678258 1.0862 BFGS: 216 16:58:20 -7.694660 1.0859 BFGS: 217 16:58:20 -7.711016 1.0855 BFGS: 218 16:58:20 -7.727325 1.0848 BFGS: 219 16:58:20 -7.743585 1.0840 BFGS: 220 16:58:20 -7.759797 1.0830 BFGS: 221 16:58:20 -7.775960 1.0818 BFGS: 222 16:58:20 -7.792072 1.0806 BFGS: 223 16:58:20 -7.808134 1.0792 BFGS: 224 16:58:20 -7.824145 1.0778 BFGS: 225 16:58:20 -7.840106 1.0763 BFGS: 226 16:58:20 -7.856016 1.0748 BFGS: 227 16:58:20 -7.871878 1.0733 BFGS: 228 16:58:20 -7.887690 1.0718 BFGS: 229 16:58:20 -7.903455 1.0703 BFGS: 230 16:58:20 -7.919174 1.0689 BFGS: 231 16:58:20 -7.934848 1.0676 BFGS: 232 16:58:20 -7.950479 1.0664 BFGS: 233 16:58:20 -7.966070 1.0654 BFGS: 234 16:58:20 -7.981623 1.0645 BFGS: 235 16:58:20 -7.997140 1.0638 BFGS: 236 16:58:20 -8.012618 1.0633 BFGS: 237 16:58:20 -8.028055 1.0629 BFGS: 238 16:58:20 -8.043450 1.0624 BFGS: 239 16:58:20 -8.058793 1.0616 BFGS: 240 16:58:20 -8.074080 1.0607 BFGS: 241 16:58:20 -8.089308 1.0596 BFGS: 242 16:58:20 -8.104479 1.0584 BFGS: 243 16:58:20 -8.119598 1.0569 BFGS: 244 16:58:20 -8.134624 1.0497 BFGS: 245 16:58:20 -8.149389 1.0347 BFGS: 246 16:58:20 -8.163791 1.0152 BFGS: 247 16:58:20 -8.177860 0.9941 BFGS: 248 16:58:20 -8.191678 0.9729 BFGS: 249 16:58:20 -8.205339 0.9526 BFGS: 250 16:58:21 -8.218927 0.9332 BFGS: 251 16:58:21 -8.232511 0.9148 BFGS: 252 16:58:21 -8.246147 0.8974 BFGS: 253 16:58:21 -8.259876 0.8823 BFGS: 254 16:58:21 -8.273755 0.8690 BFGS: 255 16:58:21 -8.287831 0.8569 BFGS: 256 16:58:21 -8.302132 0.8454 BFGS: 257 16:58:21 -8.316677 0.8342 BFGS: 258 16:58:21 -8.331479 0.8231 BFGS: 259 16:58:21 -8.346544 0.8120 BFGS: 260 16:58:21 -8.361871 0.8008 BFGS: 261 16:58:21 -8.377459 0.7895 BFGS: 262 16:58:21 -8.393300 0.7781 BFGS: 263 16:58:21 -8.409386 0.7666 BFGS: 264 16:58:21 -8.425708 0.7551 BFGS: 265 16:58:21 -8.442253 0.7435 BFGS: 266 16:58:21 -8.459011 0.7321 BFGS: 267 16:58:21 -8.475970 0.7207 BFGS: 268 16:58:21 -8.493116 0.7094 BFGS: 269 16:58:21 -8.510438 0.7037 BFGS: 270 16:58:21 -8.527926 0.7122 BFGS: 271 16:58:21 -8.545567 0.7203 BFGS: 272 16:58:21 -8.563347 0.7278 BFGS: 273 16:58:21 -8.581257 0.7348 BFGS: 274 16:58:21 -8.599286 0.7414 BFGS: 275 16:58:21 -8.617422 0.7473 BFGS: 276 16:58:21 -8.635657 0.7527 BFGS: 277 16:58:21 -8.653980 0.7575 BFGS: 278 16:58:21 -8.672382 0.7617 BFGS: 279 16:58:21 -8.690852 0.7654 BFGS: 280 16:58:21 -8.709383 0.7684 BFGS: 281 16:58:21 -8.727965 0.7709 BFGS: 282 16:58:21 -8.746589 0.7728 BFGS: 283 16:58:21 -8.765247 0.7741 BFGS: 284 16:58:21 -8.783928 0.7749 BFGS: 285 16:58:21 -8.802625 0.7750 BFGS: 286 16:58:21 -8.821329 0.7747 BFGS: 287 16:58:21 -8.840029 0.7738 BFGS: 288 16:58:21 -8.858719 0.7723 BFGS: 289 16:58:21 -8.877389 0.7704 BFGS: 290 16:58:21 -8.896029 0.7679 BFGS: 291 16:58:21 -8.914632 0.7650 BFGS: 292 16:58:21 -8.933190 0.7616 BFGS: 293 16:58:21 -8.951693 0.7578 BFGS: 294 16:58:21 -8.970135 0.7535 BFGS: 295 16:58:21 -8.988508 0.7489 BFGS: 296 16:58:21 -9.006804 0.7438 BFGS: 297 16:58:21 -9.025019 0.7385 BFGS: 298 16:58:21 -9.043147 0.7328 BFGS: 299 16:58:21 -9.061183 0.7267 BFGS: 300 16:58:21 -9.079125 0.7205 BFGS: 301 16:58:21 -9.096968 0.7139 BFGS: 302 16:58:21 -9.114709 0.7072 BFGS: 303 16:58:21 -9.132344 0.7002 BFGS: 304 16:58:22 -9.149872 0.6931 BFGS: 305 16:58:22 -9.167289 0.6857 BFGS: 306 16:58:22 -9.184594 0.6782 BFGS: 307 16:58:22 -9.201784 0.6706 BFGS: 308 16:58:22 -9.218858 0.6629 BFGS: 309 16:58:22 -9.235817 0.6550 BFGS: 310 16:58:22 -9.252662 0.6471 BFGS: 311 16:58:22 -9.269396 0.6392 BFGS: 312 16:58:22 -9.286021 0.6313 BFGS: 313 16:58:22 -9.302543 0.6234 BFGS: 314 16:58:22 -9.318968 0.6156 BFGS: 315 16:58:22 -9.335304 0.6079 BFGS: 316 16:58:22 -9.351562 0.6004 BFGS: 317 16:58:22 -9.367753 0.5930 BFGS: 318 16:58:22 -9.383860 0.5855 BFGS: 319 16:58:22 -9.399867 0.5777 BFGS: 320 16:58:22 -9.415767 0.5697 BFGS: 321 16:58:22 -9.431550 0.5615 BFGS: 322 16:58:22 -9.447210 0.5530 BFGS: 323 16:58:22 -9.462742 0.5443 BFGS: 324 16:58:22 -9.478141 0.5383 BFGS: 325 16:58:22 -9.493401 0.5353 BFGS: 326 16:58:22 -9.508521 0.5322 BFGS: 327 16:58:22 -9.523498 0.5291 BFGS: 328 16:58:22 -9.538331 0.5260 BFGS: 329 16:58:22 -9.553020 0.5229 BFGS: 330 16:58:22 -9.567566 0.5198 BFGS: 331 16:58:22 -9.581969 0.5167 BFGS: 332 16:58:22 -9.596232 0.5136 BFGS: 333 16:58:22 -9.610357 0.5105 BFGS: 334 16:58:22 -9.624349 0.5074 BFGS: 335 16:58:22 -9.638211 0.5043 BFGS: 336 16:58:22 -9.651946 0.5012 BFGS: 337 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BFGS: 689 16:58:27 -12.117918 0.0554 BFGS: 690 16:58:27 -12.118156 0.0415 BFGS: 691 16:58:27 -12.118416 0.0243 BFGS: 692 16:58:27 -12.118734 0.0235 BFGS: 693 16:58:27 -12.119074 0.0350 BFGS: 694 16:58:27 -12.119300 0.0450 BFGS: 695 16:58:27 -12.119483 0.0506 BFGS: 696 16:58:27 -12.119649 0.0543 BFGS: 697 16:58:27 -12.119805 0.0570 BFGS: 698 16:58:27 -12.119958 0.0592 BFGS: 699 16:58:27 -12.120115 0.0610 BFGS: 700 16:58:27 -12.120279 0.0625 BFGS: 701 16:58:27 -12.120455 0.0637 BFGS: 702 16:58:27 -12.120644 0.0646 BFGS: 703 16:58:27 -12.120846 0.0654 BFGS: 704 16:58:27 -12.121061 0.0659 BFGS: 705 16:58:27 -12.121288 0.0663 BFGS: 706 16:58:27 -12.121526 0.0665 BFGS: 707 16:58:27 -12.121773 0.0665 BFGS: 708 16:58:27 -12.122029 0.0665 BFGS: 709 16:58:27 -12.122291 0.0663 BFGS: 710 16:58:27 -12.122558 0.0661 BFGS: 711 16:58:27 -12.122829 0.0659 BFGS: 712 16:58:27 -12.123103 0.0656 BFGS: 713 16:58:27 -12.123377 0.0652 BFGS: 714 16:58:27 -12.123653 0.0648 BFGS: 715 16:58:27 -12.123929 0.0645 BFGS: 716 16:58:27 -12.124204 0.0641 BFGS: 717 16:58:27 -12.124478 0.0637 BFGS: 718 16:58:27 -12.124752 0.0633 BFGS: 719 16:58:27 -12.125024 0.0629 BFGS: 720 16:58:27 -12.125296 0.0625 BFGS: 721 16:58:27 -12.125566 0.0621 BFGS: 722 16:58:27 -12.125836 0.0617 BFGS: 723 16:58:27 -12.126104 0.0613 BFGS: 724 16:58:27 -12.126371 0.0608 BFGS: 725 16:58:27 -12.126637 0.0604 BFGS: 726 16:58:27 -12.126901 0.0600 BFGS: 727 16:58:27 -12.127164 0.0595 BFGS: 728 16:58:27 -12.127426 0.0591 BFGS: 729 16:58:27 -12.127686 0.0586 BFGS: 730 16:58:27 -12.127944 0.0582 BFGS: 731 16:58:27 -12.128201 0.0577 BFGS: 732 16:58:27 -12.128456 0.0572 BFGS: 733 16:58:27 -12.128709 0.0567 BFGS: 734 16:58:27 -12.128960 0.0562 BFGS: 735 16:58:27 -12.129209 0.0557 BFGS: 736 16:58:27 -12.129457 0.0552 BFGS: 737 16:58:27 -12.129702 0.0547 BFGS: 738 16:58:27 -12.129946 0.0542 BFGS: 739 16:58:27 -12.130187 0.0537 BFGS: 740 16:58:27 -12.130427 0.0532 BFGS: 741 16:58:27 -12.130664 0.0527 BFGS: 742 16:58:27 -12.130899 0.0522 BFGS: 743 16:58:27 -12.131132 0.0516 BFGS: 744 16:58:27 -12.131363 0.0511 BFGS: 745 16:58:27 -12.131592 0.0506 BFGS: 746 16:58:27 -12.131818 0.0501 BFGS: 747 16:58:27 -12.132042 0.0495 BFGS: 748 16:58:27 -12.132264 0.0490 BFGS: 749 16:58:27 -12.132483 0.0485 BFGS: 750 16:58:27 -12.132701 0.0479 BFGS: 751 16:58:27 -12.132915 0.0474 BFGS: 752 16:58:27 -12.133128 0.0469 BFGS: 753 16:58:27 -12.133338 0.0464 BFGS: 754 16:58:27 -12.133546 0.0458 BFGS: 755 16:58:27 -12.133752 0.0453 BFGS: 756 16:58:27 -12.133955 0.0448 BFGS: 757 16:58:27 -12.134156 0.0443 BFGS: 758 16:58:27 -12.134355 0.0438 BFGS: 759 16:58:27 -12.134551 0.0433 BFGS: 760 16:58:27 -12.134745 0.0428 BFGS: 761 16:58:27 -12.134937 0.0423 BFGS: 762 16:58:28 -12.135126 0.0418 BFGS: 763 16:58:28 -12.135314 0.0413 BFGS: 764 16:58:28 -12.135499 0.0408 BFGS: 765 16:58:28 -12.135681 0.0403 BFGS: 766 16:58:28 -12.135862 0.0399 BFGS: 767 16:58:28 -12.136041 0.0394 BFGS: 768 16:58:28 -12.136217 0.0390 BFGS: 769 16:58:28 -12.136392 0.0385 BFGS: 770 16:58:28 -12.136564 0.0381 BFGS: 771 16:58:28 -12.136735 0.0376 BFGS: 772 16:58:28 -12.136903 0.0372 BFGS: 773 16:58:28 -12.137070 0.0368 BFGS: 774 16:58:28 -12.137235 0.0364 BFGS: 775 16:58:28 -12.137398 0.0360 BFGS: 776 16:58:28 -12.137559 0.0356 BFGS: 777 16:58:28 -12.137719 0.0352 BFGS: 778 16:58:28 -12.137877 0.0348 BFGS: 779 16:58:28 -12.138034 0.0344 BFGS: 780 16:58:28 -12.138188 0.0341 BFGS: 781 16:58:28 -12.138342 0.0337 BFGS: 782 16:58:28 -12.138493 0.0333 BFGS: 783 16:58:28 -12.138644 0.0330 BFGS: 784 16:58:28 -12.138792 0.0326 BFGS: 785 16:58:28 -12.138939 0.0322 BFGS: 786 16:58:28 -12.139085 0.0319 BFGS: 787 16:58:28 -12.139229 0.0315 BFGS: 788 16:58:28 -12.139371 0.0311 BFGS: 789 16:58:28 -12.139512 0.0308 BFGS: 790 16:58:28 -12.139651 0.0304 BFGS: 791 16:58:28 -12.139788 0.0301 BFGS: 792 16:58:28 -12.139924 0.0297 BFGS: 793 16:58:28 -12.140059 0.0293 BFGS: 794 16:58:28 -12.140192 0.0290 BFGS: 795 16:58:28 -12.140323 0.0286 BFGS: 796 16:58:28 -12.140452 0.0282 BFGS: 797 16:58:28 -12.140580 0.0278 BFGS: 798 16:58:28 -12.140707 0.0274 BFGS: 799 16:58:28 -12.140831 0.0271 BFGS: 800 16:58:28 -12.140954 0.0267 BFGS: 801 16:58:28 -12.141075 0.0263 BFGS: 802 16:58:28 -12.141195 0.0259 BFGS: 803 16:58:28 -12.141312 0.0255 BFGS: 804 16:58:28 -12.141428 0.0251 BFGS: 805 16:58:28 -12.141542 0.0247 BFGS: 806 16:58:28 -12.141655 0.0243 BFGS: 807 16:58:28 -12.141765 0.0239 BFGS: 808 16:58:28 -12.141874 0.0235 BFGS: 809 16:58:28 -12.141981 0.0231 BFGS: 810 16:58:28 -12.142086 0.0227 BFGS: 811 16:58:28 -12.142189 0.0223 BFGS: 812 16:58:28 -12.142291 0.0219 BFGS: 813 16:58:28 -12.142390 0.0214 BFGS: 814 16:58:28 -12.142488 0.0210 BFGS: 815 16:58:28 -12.142584 0.0206 BFGS: 816 16:58:28 -12.142678 0.0202 BFGS: 817 16:58:28 -12.142770 0.0198 BFGS: 818 16:58:28 -12.142860 0.0193 BFGS: 819 16:58:28 -12.142948 0.0189 BFGS: 820 16:58:28 -12.143034 0.0185 BFGS: 821 16:58:28 -12.143118 0.0180 BFGS: 822 16:58:28 -12.143200 0.0176 BFGS: 823 16:58:28 -12.143280 0.0172 BFGS: 824 16:58:28 -12.143359 0.0168 BFGS: 825 16:58:28 -12.143435 0.0163 BFGS: 826 16:58:28 -12.143509 0.0159 BFGS: 827 16:58:28 -12.143582 0.0155 BFGS: 828 16:58:28 -12.143652 0.0150 BFGS: 829 16:58:28 -12.143720 0.0146 BFGS: 830 16:58:28 -12.143787 0.0141 BFGS: 831 16:58:28 -12.143851 0.0137 BFGS: 832 16:58:28 -12.143914 0.0133 BFGS: 833 16:58:28 -12.143974 0.0129 BFGS: 834 16:58:28 -12.144033 0.0124 BFGS: 835 16:58:28 -12.144089 0.0120 BFGS: 836 16:58:28 -12.144144 0.0116 BFGS: 837 16:58:28 -12.144197 0.0111 BFGS: 838 16:58:28 -12.144248 0.0107 BFGS: 839 16:58:28 -12.144297 0.0103 BFGS: 840 16:58:28 -12.144344 0.0099 BFGS: 841 16:58:28 -12.144389 0.0095 BFGS: 842 16:58:28 -12.144433 0.0090 BFGS: 843 16:58:28 -12.144474 0.0086 BFGS: 844 16:58:28 -12.144514 0.0082 BFGS: 845 16:58:28 -12.144552 0.0078 BFGS: 846 16:58:28 -12.144589 0.0074 BFGS: 847 16:58:28 -12.144623 0.0070 BFGS: 848 16:58:28 -12.144656 0.0066 BFGS: 849 16:58:28 -12.144688 0.0062 BFGS: 850 16:58:28 -12.144718 0.0058 BFGS: 851 16:58:28 -12.144747 0.0054 BFGS: 852 16:58:28 -12.144774 0.0050 BFGS: 853 16:58:28 -12.144800 0.0047 BFGS: 854 16:58:28 -12.144825 0.0043 BFGS: 855 16:58:28 -12.144848 0.0039 BFGS: 856 16:58:28 -12.144872 0.0035 BFGS: 857 16:58:28 -12.144894 0.0031 BFGS: 858 16:58:28 -12.144917 0.0028 BFGS: 859 16:58:28 -12.144939 0.0032 BFGS: 860 16:58:28 -12.144961 0.0039 BFGS: 861 16:58:28 -12.144984 0.0045 BFGS: 862 16:58:28 -12.145007 0.0052 BFGS: 863 16:58:28 -12.145029 0.0058 BFGS: 864 16:58:29 -12.145052 0.0065 BFGS: 865 16:58:29 -12.145076 0.0072 BFGS: 866 16:58:29 -12.145100 0.0078 BFGS: 867 16:58:29 -12.145124 0.0085 BFGS: 868 16:58:29 -12.145150 0.0092 BFGS: 869 16:58:29 -12.145177 0.0099 BFGS: 870 16:58:29 -12.145205 0.0107 BFGS: 871 16:58:29 -12.145235 0.0114 BFGS: 872 16:58:29 -12.145267 0.0121 BFGS: 873 16:58:29 -12.145302 0.0129 BFGS: 874 16:58:29 -12.145340 0.0136 BFGS: 875 16:58:29 -12.145382 0.0144 BFGS: 876 16:58:29 -12.145428 0.0152 BFGS: 877 16:58:29 -12.145479 0.0160 BFGS: 878 16:58:29 -12.145535 0.0167 BFGS: 879 16:58:29 -12.145597 0.0175 BFGS: 880 16:58:29 -12.145666 0.0182 BFGS: 881 16:58:29 -12.145741 0.0189 BFGS: 882 16:58:29 -12.145824 0.0195 BFGS: 883 16:58:29 -12.145913 0.0201 BFGS: 884 16:58:29 -12.146010 0.0207 BFGS: 885 16:58:29 -12.146113 0.0211 BFGS: 886 16:58:29 -12.146222 0.0216 BFGS: 887 16:58:29 -12.146337 0.0219 BFGS: 888 16:58:29 -12.146457 0.0222 BFGS: 889 16:58:29 -12.146582 0.0225 BFGS: 890 16:58:29 -12.146710 0.0226 BFGS: 891 16:58:29 -12.146842 0.0227 BFGS: 892 16:58:29 -12.146975 0.0227 BFGS: 893 16:58:29 -12.147111 0.0227 BFGS: 894 16:58:29 -12.147247 0.0226 BFGS: 895 16:58:29 -12.147384 0.0225 BFGS: 896 16:58:29 -12.147522 0.0224 BFGS: 897 16:58:29 -12.147659 0.0223 BFGS: 898 16:58:29 -12.147796 0.0223 BFGS: 899 16:58:29 -12.147933 0.0223 BFGS: 900 16:58:29 -12.148070 0.0224 BFGS: 901 16:58:29 -12.148208 0.0224 BFGS: 902 16:58:29 -12.148347 0.0225 BFGS: 903 16:58:29 -12.148486 0.0226 BFGS: 904 16:58:29 -12.148625 0.0226 BFGS: 905 16:58:29 -12.148765 0.0226 BFGS: 906 16:58:29 -12.148905 0.0225 BFGS: 907 16:58:29 -12.149045 0.0225 BFGS: 908 16:58:29 -12.149184 0.0224 BFGS: 909 16:58:29 -12.149323 0.0223 BFGS: 910 16:58:29 -12.149462 0.0221 BFGS: 911 16:58:29 -12.149600 0.0220 BFGS: 912 16:58:29 -12.149738 0.0218 BFGS: 913 16:58:29 -12.149875 0.0217 BFGS: 914 16:58:29 -12.150011 0.0215 BFGS: 915 16:58:29 -12.150146 0.0213 BFGS: 916 16:58:29 -12.150280 0.0210 BFGS: 917 16:58:29 -12.150413 0.0208 BFGS: 918 16:58:29 -12.150545 0.0206 BFGS: 919 16:58:29 -12.150675 0.0203 BFGS: 920 16:58:29 -12.150804 0.0200 BFGS: 921 16:58:29 -12.150932 0.0197 BFGS: 922 16:58:29 -12.151058 0.0195 BFGS: 923 16:58:29 -12.151183 0.0192 BFGS: 924 16:58:29 -12.151306 0.0189 BFGS: 925 16:58:29 -12.151427 0.0185 BFGS: 926 16:58:29 -12.151547 0.0182 BFGS: 927 16:58:29 -12.151665 0.0179 BFGS: 928 16:58:29 -12.151780 0.0175 BFGS: 929 16:58:29 -12.151894 0.0172 BFGS: 930 16:58:29 -12.152006 0.0168 BFGS: 931 16:58:29 -12.152116 0.0165 BFGS: 932 16:58:29 -12.152224 0.0161 BFGS: 933 16:58:29 -12.152329 0.0157 BFGS: 934 16:58:29 -12.152433 0.0154 BFGS: 935 16:58:29 -12.152534 0.0150 BFGS: 936 16:58:29 -12.152633 0.0146 BFGS: 937 16:58:29 -12.152729 0.0142 BFGS: 938 16:58:29 -12.152824 0.0138 BFGS: 939 16:58:29 -12.152916 0.0134 BFGS: 940 16:58:29 -12.153005 0.0130 BFGS: 941 16:58:29 -12.153092 0.0126 BFGS: 942 16:58:29 -12.153177 0.0122 BFGS: 943 16:58:29 -12.153259 0.0118 BFGS: 944 16:58:29 -12.153339 0.0114 BFGS: 945 16:58:29 -12.153416 0.0110 BFGS: 946 16:58:29 -12.153491 0.0106 BFGS: 947 16:58:29 -12.153563 0.0102 BFGS: 948 16:58:29 -12.153632 0.0098 BFGS: 949 16:58:29 -12.153700 0.0094 BFGS: 950 16:58:29 -12.153764 0.0091 BFGS: 951 16:58:30 -12.153826 0.0087 BFGS: 952 16:58:30 -12.153886 0.0083 BFGS: 953 16:58:30 -12.153943 0.0079 BFGS: 954 16:58:30 -12.153998 0.0075 BFGS: 955 16:58:30 -12.154050 0.0071 BFGS: 956 16:58:30 -12.154100 0.0068 BFGS: 957 16:58:30 -12.154147 0.0064 BFGS: 958 16:58:30 -12.154192 0.0060 BFGS: 959 16:58:30 -12.154234 0.0057 BFGS: 960 16:58:30 -12.154274 0.0053 BFGS: 961 16:58:30 -12.154312 0.0050 BFGS: 962 16:58:30 -12.154348 0.0047 BFGS: 963 16:58:30 -12.154381 0.0043 BFGS: 964 16:58:30 -12.154412 0.0040 BFGS: 965 16:58:30 -12.154441 0.0037 BFGS: 966 16:58:30 -12.154468 0.0034 BFGS: 967 16:58:30 -12.154493 0.0031 BFGS: 968 16:58:30 -12.154515 0.0028 BFGS: 969 16:58:30 -12.154536 0.0026 BFGS: 970 16:58:30 -12.154555 0.0023 BFGS: 971 16:58:30 -12.154572 0.0020 BFGS: 972 16:58:30 -12.154588 0.0018 BFGS: 973 16:58:30 -12.154601 0.0016 BFGS: 974 16:58:30 -12.154613 0.0014 BFGS: 975 16:58:30 -12.154624 0.0012 BFGS: 976 16:58:30 -12.154633 0.0010 BFGS: 977 16:58:30 -12.154641 0.0008 BFGS: 978 16:58:30 -12.154648 0.0007 BFGS: 979 16:58:30 -12.154653 0.0005 BFGS: 980 16:58:30 -12.154657 0.0004 BFGS: 981 16:58:30 -12.154661 0.0003 BFGS: 982 16:58:30 -12.154663 0.0002 BFGS: 983 16:58:30 -12.154665 0.0001 BFGS: 984 16:58:30 -12.154667 0.0001 BFGS: 985 16:58:30 -12.154667 0.0001 BFGS: 986 16:58:30 -12.154668 0.0001 BFGS: 987 16:58:30 -12.154668 0.0001 BFGS: 988 16:58:30 -12.154668 0.0000 BFGS: 989 16:58:30 -12.154668 0.0000 BFGS: 990 16:58:30 -12.154668 0.0000 BFGS: 991 16:58:30 -12.154668 0.0000 BFGS: 992 16:58:30 -12.154668 0.0000 BFGS: 993 16:58:30 -12.154668 0.0000 BFGS: 994 16:58:30 -12.154668 0.0000 BFGS: 995 16:58:30 -12.154668 0.0000 BFGS: 996 16:58:30 -12.154668 0.0000 BFGS: 997 16:58:30 -12.154668 0.0000 BFGS: 998 16:58:30 -12.154668 0.0000 BFGS: 999 16:58:30 -12.154668 0.0000 BFGS: 1000 16:58:30 -12.154668 0.0000 BFGS: 1001 16:58:30 -12.154668 0.0000 BFGS: 1002 16:58:30 -12.154668 0.0000 BFGS: 1003 16:58:30 -12.154668 0.0000 BFGS: 1004 16:58:30 -12.154668 0.0000 BFGS: 1005 16:58:30 -12.154668 0.0000 Minimization converged after 1005 steps. Maximum force component: 1.8575257453756416e-09 eV/Angstrom Maximum stress component: 3.724246817280735e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[2.50000000e-01 4.60016819e-01 7.77599053e-01] [7.50000000e-01 5.39983181e-01 7.77599053e-01] [1.00000000e+00 8.49414132e-01 9.48272809e-01] [2.13098848e-11 1.50585868e-01 9.48272809e-01] [5.00000000e-01 1.50585868e-01 9.48272809e-01] [5.00000000e-01 8.49414132e-01 9.48272809e-01] [1.00000000e+00 3.16553622e-01 7.68881151e-02] [5.77936174e-11 6.83446378e-01 7.68881151e-02] [5.00000000e-01 6.83446378e-01 7.68881151e-02] [5.00000000e-01 3.16553622e-01 7.68881151e-02] [2.50000000e-01 1.49838490e-10 9.43599108e-01] [7.50000000e-01 1.00000000e+00 9.43599108e-01]] cellpar = Cell([5.275050751544095, 17.963103570356413, 2.638732666880631]) forces = [[ 0.00000000e+00 -1.43552127e-09 4.39920292e-10] [ 1.73622186e-36 1.43552127e-09 4.39920292e-10] [ 9.96306649e-11 1.13976511e-09 -1.29747296e-10] [-9.96306649e-11 -1.13976511e-09 -1.29747296e-10] [ 9.96306649e-11 -1.13976511e-09 -1.29747296e-10] [-9.96306649e-11 1.13976511e-09 -1.29747296e-10] [ 6.37501581e-10 1.85752575e-09 -9.02128498e-11] [-6.37501581e-10 -1.85752575e-09 -9.02128498e-11] [ 6.37501581e-10 -1.85752575e-09 -9.02128498e-11] [-6.37501581e-10 1.85752575e-09 -9.02128498e-11] [ 0.00000000e+00 -1.18336286e-09 2.08166817e-17] [ 0.00000000e+00 1.18336286e-09 2.08166817e-17]] stress = [-2.31227445e-10 -2.47688027e-11 -3.72424682e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.0128889855811478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0