element(s): ['P'] AFLOW prototype label: A_aP24_2_12i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9784', '0.50260469', '0.98808689', '100.3294', '94.2173', '99.1223', '0.68591653', '0.074375761', '0.0041414802', '0.53323651', '0.59537798', '0.1864442', '0.18920112', '0.14773771', '0.046367938', '0.55510985', '0.76116147', '0.36996414', '0.034301503', '0.70080758', '0.31830022', '0.8668515', '0.224929', '0.012719331', '0.66509207', '0.51558754', '0.30547324', '0.48438101', '0.3923374', '0.31829976', '0.13322102', '0.050198923', '0.37212241', '0.80931069', '0.0082587499', '0.13636209', '0.14181624', '0.79726284', '0.48458477', '0.220967', '0.75847616', '0.32153273'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0.68591653 0.07437576 0.00414148] [0.53323651 0.59537798 0.1864442 ] [0.18920112 0.14773771 0.04636794] [0.55510985 0.76116147 0.36996414] [0.0343015 0.70080758 0.31830022] [0.8668515 0.224929 0.01271933] [0.66509207 0.51558754 0.30547324] [0.48438101 0.3923374 0.31829976] [0.13322102 0.05019892 0.37212241] [0.80931069 0.00825875 0.13636209] [0.14181624 0.79726284 0.48458477] [0.220967 0.75847616 0.32153273]] spacegroup = 2 cell = [[11.9784, 0, 0], [-0.95448845446516, 5.9442550374536, 0], [-0.87038938740072, -2.2891710697211, 11.579547168083]] ========================================= Step Time Energy fmax BFGS: 0 15:59:51 -41.747043 8.555233 BFGS: 1 15:59:51 -46.302369 5.413728 BFGS: 2 15:59:52 -49.723975 6.719091 BFGS: 3 15:59:52 -51.590054 7.300194 BFGS: 4 15:59:52 -52.785095 2.025682 BFGS: 5 15:59:52 -53.606969 1.479180 BFGS: 6 15:59:53 -54.127103 1.424121 BFGS: 7 15:59:53 -54.243152 6.438104 BFGS: 8 15:59:53 -54.423444 1.016468 BFGS: 9 15:59:53 -54.556005 0.819577 BFGS: 10 15:59:53 -54.707891 0.703337 BFGS: 11 15:59:53 -54.782228 0.670674 BFGS: 12 15:59:54 -55.199235 0.760349 BFGS: 13 15:59:54 -55.321644 0.622947 BFGS: 14 15:59:54 -55.368640 4.026227 BFGS: 15 15:59:54 -55.664351 2.457900 BFGS: 16 15:59:54 -55.922169 1.154228 BFGS: 17 15:59:54 -56.185822 1.276102 BFGS: 18 15:59:54 -56.543727 1.319264 BFGS: 19 15:59:54 -56.875619 1.270617 BFGS: 20 15:59:54 -57.189495 1.451148 BFGS: 21 15:59:54 -57.474640 1.500308 BFGS: 22 15:59:55 -57.750589 1.345479 BFGS: 23 15:59:55 -57.970984 1.357771 BFGS: 24 15:59:55 -58.149440 1.332031 BFGS: 25 15:59:55 -58.331490 1.295469 BFGS: 26 15:59:55 -58.512661 1.686349 BFGS: 27 15:59:55 -59.282752 3.370109 BFGS: 28 15:59:55 -59.426275 1.258819 BFGS: 29 15:59:55 -59.637155 4.789076 BFGS: 30 15:59:55 -59.928032 1.390495 BFGS: 31 15:59:55 -60.176286 2.350485 BFGS: 32 15:59:55 -60.409690 3.569642 BFGS: 33 15:59:55 -60.647232 4.220360 BFGS: 34 15:59:55 -60.895731 4.386907 BFGS: 35 15:59:55 -61.157999 2.758002 BFGS: 36 15:59:55 -61.450527 1.347261 BFGS: 37 15:59:55 -61.811360 1.072720 BFGS: 38 15:59:56 -62.087564 0.925462 BFGS: 39 15:59:56 -62.305710 0.873980 BFGS: 40 15:59:56 -62.424258 1.654947 BFGS: 41 15:59:56 -62.613809 1.645036 BFGS: 42 15:59:56 -62.818741 1.419129 BFGS: 43 15:59:56 -63.012909 1.031845 BFGS: 44 15:59:56 -63.177780 1.232218 BFGS: 45 15:59:56 -63.358543 1.432319 BFGS: 46 15:59:56 -63.546525 1.586100 BFGS: 47 15:59:56 -63.737904 1.638006 BFGS: 48 15:59:56 -63.926092 1.687140 BFGS: 49 15:59:56 -64.118312 1.772827 BFGS: 50 15:59:56 -64.335829 1.791455 BFGS: 51 15:59:56 -64.578607 1.756214 BFGS: 52 15:59:56 -64.820480 1.769679 BFGS: 53 15:59:56 -65.063923 1.792419 BFGS: 54 15:59:56 -65.307364 1.798097 BFGS: 55 15:59:57 -65.552029 1.778968 BFGS: 56 15:59:57 -65.802385 1.691501 BFGS: 57 15:59:57 -66.079919 1.561502 BFGS: 58 15:59:58 -66.415300 1.374686 BFGS: 59 15:59:58 -66.688270 4.937157 BFGS: 60 15:59:58 -67.038836 1.610091 BFGS: 61 15:59:58 -67.321062 1.179264 BFGS: 62 15:59:58 -67.599688 1.293985 BFGS: 63 15:59:59 -67.854404 1.367732 BFGS: 64 15:59:59 -68.100709 1.413087 BFGS: 65 15:59:59 -68.329494 1.432013 BFGS: 66 15:59:59 -68.544456 1.546628 BFGS: 67 15:59:59 -68.755659 1.595364 BFGS: 68 15:59:59 -68.960983 1.578581 BFGS: 69 15:59:59 -69.156170 1.500179 BFGS: 70 15:59:59 -69.338766 1.374339 BFGS: 71 15:59:59 -69.509630 1.222956 BFGS: 72 15:59:59 -69.675741 1.209939 BFGS: 73 16:00:00 -69.841206 1.206185 BFGS: 74 16:00:00 -70.004250 1.246410 BFGS: 75 16:00:00 -70.164179 1.286756 BFGS: 76 16:00:00 -70.321206 1.327893 BFGS: 77 16:00:01 -70.478041 1.368096 BFGS: 78 16:00:01 -70.629690 1.402470 BFGS: 79 16:00:01 -70.775426 1.428307 BFGS: 80 16:00:01 -70.915612 1.443296 BFGS: 81 16:00:01 -71.053669 1.447174 BFGS: 82 16:00:02 -71.187481 1.437081 BFGS: 83 16:00:02 -71.316967 1.410473 BFGS: 84 16:00:02 -71.443488 1.363619 BFGS: 85 16:00:02 -71.562171 1.293655 BFGS: 86 16:00:02 -71.676727 1.200383 BFGS: 87 16:00:03 -71.789096 1.094391 BFGS: 88 16:00:03 -71.901798 0.983100 BFGS: 89 16:00:03 -72.016094 0.918992 BFGS: 90 16:00:03 -72.131870 0.950764 BFGS: 91 16:00:04 -72.249407 0.965873 BFGS: 92 16:00:04 -72.368592 0.964039 BFGS: 93 16:00:04 -72.490634 0.946856 BFGS: 94 16:00:04 -72.615530 0.916509 BFGS: 95 16:00:05 -72.741360 0.875345 BFGS: 96 16:00:05 -72.877889 1.093454 BFGS: 97 16:00:05 -73.013116 0.985903 BFGS: 98 16:00:06 -73.126404 1.044870 BFGS: 99 16:00:06 -73.237728 1.311126 BFGS: 100 16:00:06 -73.354236 1.162704 BFGS: 101 16:00:07 -73.466558 1.195813 BFGS: 102 16:00:07 -73.580000 1.174339 BFGS: 103 16:00:07 -73.692471 1.134935 BFGS: 104 16:00:07 -73.802707 1.074784 BFGS: 105 16:00:08 -73.909869 1.003016 BFGS: 106 16:00:08 -74.013863 0.938181 BFGS: 107 16:00:08 -74.115159 0.883589 BFGS: 108 16:00:08 -74.214321 0.867765 BFGS: 109 16:00:09 -74.317218 0.836820 BFGS: 110 16:00:09 -74.425374 0.747086 BFGS: 111 16:00:09 -74.537852 0.659404 BFGS: 112 16:00:09 -74.652200 0.737333 BFGS: 113 16:00:09 -74.751747 0.871551 BFGS: 114 16:00:09 -74.844903 0.955496 BFGS: 115 16:00:09 -74.934141 1.004039 BFGS: 116 16:00:09 -75.022318 1.024107 BFGS: 117 16:00:10 -75.113533 1.018802 BFGS: 118 16:00:10 -75.197297 0.995904 BFGS: 119 16:00:10 -75.274182 0.962923 BFGS: 120 16:00:10 -75.349579 0.917604 BFGS: 121 16:00:10 -75.422324 0.861999 BFGS: 122 16:00:10 -75.489433 0.800173 BFGS: 123 16:00:10 -75.549829 0.736414 BFGS: 124 16:00:10 -75.606430 0.670751 BFGS: 125 16:00:10 -75.665218 0.605575 BFGS: 126 16:00:11 -75.722542 0.567840 BFGS: 127 16:00:11 -75.779645 0.577258 BFGS: 128 16:00:11 -75.849067 0.682154 BFGS: 129 16:00:11 -75.931094 0.733007 BFGS: 130 16:00:11 -76.010748 0.962636 BFGS: 131 16:00:11 -76.089962 1.131087 BFGS: 132 16:00:11 -76.168596 1.245951 BFGS: 133 16:00:11 -76.246851 1.288698 BFGS: 134 16:00:11 -76.327620 1.226258 BFGS: 135 16:00:12 -76.415227 1.023187 BFGS: 136 16:00:12 -76.499964 0.632566 BFGS: 137 16:00:12 -76.559367 0.528717 BFGS: 138 16:00:12 -76.655679 0.440583 BFGS: 139 16:00:12 -76.715677 0.494567 BFGS: 140 16:00:12 -76.759441 0.451801 BFGS: 141 16:00:12 -76.794962 0.417435 BFGS: 142 16:00:13 -76.859671 0.452701 BFGS: 143 16:00:13 -76.927567 0.428826 BFGS: 144 16:00:13 -76.973900 0.552149 BFGS: 145 16:00:13 -76.982889 0.550149 BFGS: 146 16:00:14 -77.014637 0.412042 BFGS: 147 16:00:14 -77.035839 0.538421 BFGS: 148 16:00:14 -77.057564 0.321209 BFGS: 149 16:00:14 -77.089675 0.324921 BFGS: 150 16:00:14 -77.107409 0.319287 BFGS: 151 16:00:15 -77.127876 0.272541 BFGS: 152 16:00:15 -77.147715 0.292936 BFGS: 153 16:00:15 -77.164759 0.279041 BFGS: 154 16:00:15 -77.182067 0.237118 BFGS: 155 16:00:16 -77.198375 0.248086 BFGS: 156 16:00:16 -77.212021 0.264023 BFGS: 157 16:00:16 -77.223159 0.260035 BFGS: 158 16:00:16 -77.234605 0.275729 BFGS: 159 16:00:16 -77.251330 0.293369 BFGS: 160 16:00:17 -77.269599 0.311160 BFGS: 161 16:00:17 -77.286791 0.317571 BFGS: 162 16:00:17 -77.299948 0.330554 BFGS: 163 16:00:17 -77.318392 0.326305 BFGS: 164 16:00:17 -77.333774 0.308699 BFGS: 165 16:00:18 -77.348447 0.281569 BFGS: 166 16:00:18 -77.359599 0.273990 BFGS: 167 16:00:18 -77.368049 0.270729 BFGS: 168 16:00:18 -77.374684 0.259873 BFGS: 169 16:00:18 -77.379318 0.263253 BFGS: 170 16:00:19 -77.384636 0.259819 BFGS: 171 16:00:19 -77.390007 0.247759 BFGS: 172 16:00:19 -77.396079 0.227858 BFGS: 173 16:00:19 -77.402249 0.222564 BFGS: 174 16:00:19 -77.409138 0.233210 BFGS: 175 16:00:19 -77.416960 0.204935 BFGS: 176 16:00:20 -77.425668 0.197944 BFGS: 177 16:00:20 -77.434484 0.209201 BFGS: 178 16:00:20 -77.441653 0.184386 BFGS: 179 16:00:20 -77.447044 0.162472 BFGS: 180 16:00:20 -77.452254 0.160548 BFGS: 181 16:00:20 -77.457453 0.141631 BFGS: 182 16:00:21 -77.464087 0.175971 BFGS: 183 16:00:21 -77.469928 0.153328 BFGS: 184 16:00:21 -77.473002 0.105223 BFGS: 185 16:00:21 -77.474788 0.093311 BFGS: 186 16:00:21 -77.476612 0.090005 BFGS: 187 16:00:21 -77.478793 0.090738 BFGS: 188 16:00:22 -77.480801 0.095900 BFGS: 189 16:00:22 -77.482641 0.098350 BFGS: 190 16:00:22 -77.483722 0.092338 BFGS: 191 16:00:22 -77.485549 0.073601 BFGS: 192 16:00:22 -77.488396 0.065185 BFGS: 193 16:00:22 -77.490036 0.064579 BFGS: 194 16:00:22 -77.491539 0.074172 BFGS: 195 16:00:23 -77.492889 0.080027 BFGS: 196 16:00:23 -77.494552 0.070348 BFGS: 197 16:00:23 -77.496014 0.082612 BFGS: 198 16:00:23 -77.496977 0.094236 BFGS: 199 16:00:23 -77.497562 0.104197 BFGS: 200 16:00:23 -77.498074 0.105887 BFGS: 201 16:00:24 -77.498674 0.100443 BFGS: 202 16:00:24 -77.499371 0.088556 BFGS: 203 16:00:24 -77.500053 0.077891 BFGS: 204 16:00:24 -77.500608 0.087043 BFGS: 205 16:00:24 -77.501302 0.100055 BFGS: 206 16:00:24 -77.502524 0.116439 BFGS: 207 16:00:24 -77.504447 0.130544 BFGS: 208 16:00:24 -77.507138 0.136937 BFGS: 209 16:00:24 -77.509651 0.165927 BFGS: 210 16:00:24 -77.512041 0.199131 BFGS: 211 16:00:24 -77.514443 0.231078 BFGS: 212 16:00:24 -77.516914 0.262003 BFGS: 213 16:00:25 -77.519471 0.292356 BFGS: 214 16:00:25 -77.521705 0.301232 BFGS: 215 16:00:25 -77.525467 0.336394 BFGS: 216 16:00:25 -77.529479 0.371282 BFGS: 217 16:00:25 -77.534592 0.406896 BFGS: 218 16:00:25 -77.542203 0.435368 BFGS: 219 16:00:25 -77.554584 0.434549 BFGS: 220 16:00:25 -77.574026 0.393634 BFGS: 221 16:00:25 -77.602395 0.304073 BFGS: 222 16:00:25 -77.626768 0.282048 BFGS: 223 16:00:25 -77.656317 0.297633 BFGS: 224 16:00:25 -77.665919 0.283684 BFGS: 225 16:00:25 -77.688908 0.380790 BFGS: 226 16:00:25 -77.713101 0.415225 BFGS: 227 16:00:25 -77.754116 0.393552 BFGS: 228 16:00:26 -77.781984 0.335749 BFGS: 229 16:00:26 -77.802478 0.247849 BFGS: 230 16:00:26 -77.821766 0.200056 BFGS: 231 16:00:26 -77.839640 0.216300 BFGS: 232 16:00:27 -77.850153 0.201685 BFGS: 233 16:00:27 -77.861964 0.206217 BFGS: 234 16:00:27 -77.877628 0.205533 BFGS: 235 16:00:28 -77.894873 0.130074 BFGS: 236 16:00:28 -77.898715 0.317539 BFGS: 237 16:00:28 -77.906601 0.138137 BFGS: 238 16:00:28 -77.909488 0.136312 BFGS: 239 16:00:28 -77.909462 0.313920 BFGS: 240 16:00:29 -77.917559 0.146028 BFGS: 241 16:00:29 -77.921194 0.116679 BFGS: 242 16:00:29 -77.929667 0.141318 BFGS: 243 16:00:29 -77.934943 0.188042 BFGS: 244 16:00:29 -77.938050 0.182849 BFGS: 245 16:00:29 -77.943611 0.219583 BFGS: 246 16:00:29 -77.946522 0.189276 BFGS: 247 16:00:29 -77.950792 0.172324 BFGS: 248 16:00:30 -77.954255 0.183673 BFGS: 249 16:00:30 -77.957137 0.161582 BFGS: 250 16:00:30 -77.961447 0.127493 BFGS: 251 16:00:30 -77.966475 0.123843 BFGS: 252 16:00:30 -77.971040 0.130555 BFGS: 253 16:00:30 -77.973580 0.132615 BFGS: 254 16:00:30 -77.975097 0.138489 BFGS: 255 16:00:30 -77.976349 0.129887 BFGS: 256 16:00:30 -77.978050 0.111702 BFGS: 257 16:00:30 -77.979769 0.099686 BFGS: 258 16:00:30 -77.981528 0.096011 BFGS: 259 16:00:30 -77.982589 0.089749 BFGS: 260 16:00:30 -77.983037 0.086597 BFGS: 261 16:00:31 -77.983346 0.081083 BFGS: 262 16:00:31 -77.983739 0.078537 BFGS: 263 16:00:31 -77.984427 0.075961 BFGS: 264 16:00:31 -77.985126 0.075973 BFGS: 265 16:00:31 -77.985791 0.078263 BFGS: 266 16:00:31 -77.986374 0.082261 BFGS: 267 16:00:31 -77.987010 0.087573 BFGS: 268 16:00:31 -77.987679 0.092115 BFGS: 269 16:00:31 -77.988274 0.092897 BFGS: 270 16:00:32 -77.988864 0.090769 BFGS: 271 16:00:32 -77.989662 0.087931 BFGS: 272 16:00:32 -77.990854 0.088613 BFGS: 273 16:00:32 -77.992310 0.099143 BFGS: 274 16:00:32 -77.993560 0.118870 BFGS: 275 16:00:32 -77.994345 0.137950 BFGS: 276 16:00:32 -77.995111 0.149343 BFGS: 277 16:00:32 -77.996268 0.147229 BFGS: 278 16:00:32 -77.997763 0.219531 BFGS: 279 16:00:32 -77.998246 0.091509 BFGS: 280 16:00:32 -78.001162 0.163048 BFGS: 281 16:00:33 -78.002456 0.134917 BFGS: 282 16:00:33 -78.003903 0.069204 BFGS: 283 16:00:33 -78.004653 0.051710 BFGS: 284 16:00:33 -78.005588 0.054592 BFGS: 285 16:00:33 -78.006450 0.050622 BFGS: 286 16:00:33 -78.007332 0.044532 BFGS: 287 16:00:33 -78.007945 0.046489 BFGS: 288 16:00:33 -78.008345 0.048282 BFGS: 289 16:00:33 -78.008640 0.046616 BFGS: 290 16:00:33 -78.008970 0.042199 BFGS: 291 16:00:34 -78.009408 0.037004 BFGS: 292 16:00:34 -78.009994 0.033703 BFGS: 293 16:00:34 -78.010676 0.036480 BFGS: 294 16:00:34 -78.011306 0.045704 BFGS: 295 16:00:34 -78.011741 0.041811 BFGS: 296 16:00:34 -78.012027 0.046500 BFGS: 297 16:00:34 -78.012351 0.047605 BFGS: 298 16:00:35 -78.012826 0.041937 BFGS: 299 16:00:35 -78.013758 0.035565 BFGS: 300 16:00:35 -78.014266 0.047724 BFGS: 301 16:00:35 -78.014565 0.056511 BFGS: 302 16:00:35 -78.014673 0.055705 BFGS: 303 16:00:35 -78.014769 0.052156 BFGS: 304 16:00:35 -78.014909 0.046748 BFGS: 305 16:00:35 -78.015128 0.039919 BFGS: 306 16:00:35 -78.015385 0.035189 BFGS: 307 16:00:35 -78.015569 0.038564 BFGS: 308 16:00:36 -78.015650 0.044369 BFGS: 309 16:00:36 -78.015696 0.047665 BFGS: 310 16:00:36 -78.015761 0.050159 BFGS: 311 16:00:36 -78.015878 0.050845 BFGS: 312 16:00:36 -78.016095 0.051051 BFGS: 313 16:00:36 -78.016372 0.051516 BFGS: 314 16:00:36 -78.016573 0.047528 BFGS: 315 16:00:36 -78.016654 0.042952 BFGS: 316 16:00:36 -78.016696 0.040206 BFGS: 317 16:00:36 -78.016768 0.036696 BFGS: 318 16:00:37 -78.016921 0.030965 BFGS: 319 16:00:37 -78.017202 0.028416 BFGS: 320 16:00:37 -78.017533 0.026909 BFGS: 321 16:00:37 -78.017732 0.020181 BFGS: 322 16:00:37 -78.017788 0.017524 BFGS: 323 16:00:37 -78.017802 0.018252 BFGS: 324 16:00:37 -78.017820 0.018043 BFGS: 325 16:00:37 -78.017864 0.018414 BFGS: 326 16:00:38 -78.017968 0.018798 BFGS: 327 16:00:38 -78.018152 0.018903 BFGS: 328 16:00:38 -78.018337 0.035332 BFGS: 329 16:00:39 -78.018151 0.048571 BFGS: 330 16:00:39 -78.018406 0.016634 BFGS: 331 16:00:39 -78.018441 0.017654 BFGS: 332 16:00:39 -78.018390 0.068179 BFGS: 333 16:00:40 -78.018465 0.018765 BFGS: 334 16:00:40 -78.018476 0.016411 BFGS: 335 16:00:40 -78.017933 0.162268 BFGS: 336 16:00:40 -78.018496 0.016385 BFGS: 337 16:00:40 -78.018510 0.017000 BFGS: 338 16:00:40 -78.013054 0.475505 BFGS: 339 16:00:41 -78.018547 0.016072 BFGS: 340 16:00:41 -78.018570 0.018416 BFGS: 341 16:00:41 -78.018586 0.031734 BFGS: 342 16:00:41 -78.018611 0.035102 BFGS: 343 16:00:41 -78.018851 0.041386 BFGS: 344 16:00:41 -78.018906 0.030497 BFGS: 345 16:00:41 -78.018927 0.020555 BFGS: 346 16:00:41 -78.018937 0.016517 BFGS: 347 16:00:41 -78.018972 0.016871 BFGS: 348 16:00:41 -78.019073 0.019236 BFGS: 349 16:00:41 -78.019170 0.019914 BFGS: 350 16:00:41 -78.019355 0.018789 BFGS: 351 16:00:41 -78.019474 0.015217 BFGS: 352 16:00:42 -78.019521 0.013965 BFGS: 353 16:00:42 -78.019541 0.013475 BFGS: 354 16:00:42 -78.019571 0.012690 BFGS: 355 16:00:42 -78.019637 0.015668 BFGS: 356 16:00:42 -78.019761 0.017030 BFGS: 357 16:00:42 -78.018599 0.227033 BFGS: 358 16:00:42 -78.019918 0.010794 BFGS: 359 16:00:42 -78.019949 0.008133 BFGS: 360 16:00:42 -78.019962 0.010709 BFGS: 361 16:00:42 -78.019964 0.007982 BFGS: 362 16:00:42 -78.019965 0.007984 BFGS: 363 16:00:42 -78.019995 0.011672 BFGS: 364 16:00:42 -78.020028 0.015856 BFGS: 365 16:00:43 -78.020132 0.023206 BFGS: 366 16:00:43 -78.020249 0.023010 BFGS: 367 16:00:43 -78.020354 0.011988 BFGS: 368 16:00:43 -78.020385 0.005152 BFGS: 369 16:00:43 -78.020389 0.004641 BFGS: 370 16:00:43 -78.020390 0.004521 BFGS: 371 16:00:43 -78.020391 0.004287 BFGS: 372 16:00:43 -78.020394 0.003862 BFGS: 373 16:00:43 -78.020400 0.003158 BFGS: 374 16:00:43 -78.020372 0.034893 BFGS: 375 16:00:43 -78.020404 0.002988 BFGS: 376 16:00:44 -78.020405 0.002972 BFGS: 377 16:00:44 -78.020406 0.002930 BFGS: 378 16:00:44 -78.020407 0.002858 BFGS: 379 16:00:44 -78.020389 0.026712 BFGS: 380 16:00:44 -78.020407 0.002834 BFGS: 381 16:00:44 -78.020408 0.002803 BFGS: 382 16:00:44 -78.020359 0.046275 BFGS: 383 16:00:44 -78.020409 0.002374 BFGS: 384 16:00:44 -78.020410 0.002330 BFGS: 385 16:00:44 -78.020412 0.004976 BFGS: 386 16:00:45 -78.020415 0.007344 BFGS: 387 16:00:45 -78.020420 0.007879 BFGS: 388 16:00:45 -78.020425 0.004959 BFGS: 389 16:00:45 -78.020428 0.001654 BFGS: 390 16:00:45 -78.020428 0.000930 BFGS: 391 16:00:45 -78.020428 0.000852 BFGS: 392 16:00:45 -78.020428 0.000872 BFGS: 393 16:00:45 -78.020428 0.000894 BFGS: 394 16:00:45 -78.020428 0.000913 BFGS: 395 16:00:46 -78.020428 0.000928 BFGS: 396 16:00:46 -78.020428 0.000966 BFGS: 397 16:00:46 -78.020428 0.001041 BFGS: 398 16:00:46 -78.020428 0.001148 BFGS: 399 16:00:46 -78.020428 0.001251 BFGS: 400 16:00:46 -78.020428 0.001454 BFGS: 401 16:00:46 -78.020428 0.001752 BFGS: 402 16:00:46 -78.020429 0.002236 BFGS: 403 16:00:46 -78.020429 0.002962 BFGS: 404 16:00:47 -78.020429 0.003976 BFGS: 405 16:00:47 -78.020430 0.005059 BFGS: 406 16:00:47 -78.020431 0.005351 BFGS: 407 16:00:47 -78.020432 0.003726 BFGS: 408 16:00:47 -78.020433 0.001229 BFGS: 409 16:00:47 -78.020433 0.000106 BFGS: 410 16:00:47 -78.020433 0.000016 BFGS: 411 16:00:47 -78.020433 0.000003 BFGS: 412 16:00:47 -78.020433 0.000001 BFGS: 413 16:00:47 -78.020433 0.000000 BFGS: 414 16:00:47 -78.020433 0.000000 BFGS: 415 16:00:47 -78.020433 0.000000 Minimization converged after 415 steps. Maximum force component: 2.8594761185621304e-09 eV/Angstrom Maximum stress component: 3.428476469430071e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.62968515 0.03280176 0.01041243] [0.37031485 0.96719824 0.98958757] [0.57063628 0.64150199 0.25482701] [0.42936372 0.35849801 0.74517299] [0.1692081 0.22502115 0.00522859] [0.8307919 0.77497885 0.99477141] [0.44774803 0.90443499 0.38923648] [0.55225197 0.09556501 0.61076352] [0.94999199 0.63192217 0.19338708] [0.05000801 0.36807783 0.80661292] [0.83866354 0.27863283 0.92848711] [0.16133646 0.72136717 0.07151289] [0.77276192 0.39023477 0.31526009] [0.22723808 0.60976523 0.68473991] [0.55996716 0.36863654 0.43035777] [0.44003284 0.63136346 0.56964223] [0.00893853 0.04290792 0.3421135 ] [0.99106147 0.95709208 0.6578865 ] [0.76996295 0.95015663 0.20510805] [0.23003705 0.04984337 0.79489195] [0.16028406 0.88489874 0.5159398 ] [0.83971594 0.11510126 0.4840602 ] [0.20104626 0.77347235 0.30036224] [0.79895374 0.22652765 0.69963776]] cellpar = Cell([[9.400098613769925, 0.08422008531701106, -0.20570331039499937], [-0.7171725761058318, 4.896502623786137, 0.32082929209369104], [-0.9838632036720564, -1.4136294157816804, 10.625177621124616]]) forces = [[-8.98357847e-10 7.84498641e-10 -5.63067917e-10] [ 8.98357847e-10 -7.84498641e-10 5.63067917e-10] [ 2.51155838e-10 -3.29148648e-10 -1.41184618e-10] [-2.51155838e-10 3.29148648e-10 1.41184618e-10] [-3.37102957e-10 -8.26615443e-11 -2.49528188e-10] [ 3.37102957e-10 8.26615443e-11 2.49528188e-10] [ 9.08097308e-10 4.98401532e-10 -2.03476115e-10] [-9.08097308e-10 -4.98401532e-10 2.03476115e-10] [-3.63425991e-11 5.82650301e-10 -4.51223391e-10] [ 3.63425991e-11 -5.82650301e-10 4.51223391e-10] [-4.02107108e-10 -1.95067821e-10 3.47133802e-10] [ 4.02107108e-10 1.95067821e-10 -3.47133802e-10] [-2.12123933e-10 -7.21413422e-10 6.15711935e-10] [ 2.12123933e-10 7.21413422e-10 -6.15711935e-10] [-7.62106337e-11 1.35782746e-10 -1.90408724e-10] [ 7.62106337e-11 -1.35782746e-10 1.90408724e-10] [ 4.18051818e-10 -3.73119621e-10 -3.50900443e-12] [-4.18051818e-10 3.73119621e-10 3.50900443e-12] [ 1.98695709e-10 -3.95613792e-10 -3.63300105e-10] [-1.98695709e-10 3.95613792e-10 3.63300105e-10] [-1.83276308e-09 -2.85947612e-09 -1.56027656e-09] [ 1.83276308e-09 2.85947612e-09 1.56027656e-09] [-1.20568985e-09 4.30399180e-11 3.99256960e-10] [ 1.20568985e-09 -4.30399180e-11 -3.99256960e-10]] stress = [ 2.39620696e-11 3.42847647e-11 5.20739458e-12 1.34580148e-12 -7.64598777e-12 7.14778212e-12] energy per atom = -3.2508513741328517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0