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: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== 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 16:36:55 395.934791 57.6882 BFGS: 1 16:36:55 334.306143 43.4189 BFGS: 2 16:36:55 298.535478 35.6408 BFGS: 3 16:36:55 277.800277 31.2889 BFGS: 4 16:36:55 263.095875 28.4101 BFGS: 5 16:36:55 251.659708 26.1579 BFGS: 6 16:36:55 242.266007 24.4551 BFGS: 7 16:36:55 234.264193 22.9808 BFGS: 8 16:36:56 227.272266 21.7783 BFGS: 9 16:36:56 221.046044 20.7089 BFGS: 10 16:36:56 215.419957 19.7836 BFGS: 11 16:36:56 210.276031 18.9531 BFGS: 12 16:36:56 205.528069 18.2083 BFGS: 13 16:36:56 201.111605 17.5315 BFGS: 14 16:36:56 196.976384 16.9131 BFGS: 15 16:36:56 193.083052 16.3438 BFGS: 16 16:36:56 189.399732 15.8168 BFGS: 17 16:36:56 185.900232 15.3255 BFGS: 18 16:36:56 182.563492 14.8667 BFGS: 19 16:36:56 179.371387 14.4362 BFGS: 20 16:36:56 176.308473 14.0307 BFGS: 21 16:36:56 173.361888 13.6473 BFGS: 22 16:36:57 170.520763 13.2841 BFGS: 23 16:36:57 167.774970 12.9382 BFGS: 24 16:36:57 165.115458 12.6096 BFGS: 25 16:36:57 162.534431 12.2950 BFGS: 26 16:36:57 160.024784 11.9930 BFGS: 27 16:36:57 157.580242 11.7019 BFGS: 28 16:36:57 155.194944 11.4191 BFGS: 29 16:36:57 152.863730 11.1459 BFGS: 30 16:36:57 150.582096 10.8811 BFGS: 31 16:36:57 148.345616 10.6234 BFGS: 32 16:36:57 146.150385 10.3721 BFGS: 33 16:36:57 143.994708 10.1278 BFGS: 34 16:36:57 141.876146 9.8936 BFGS: 35 16:36:57 139.791772 9.6645 BFGS: 36 16:36:57 137.740202 9.4402 BFGS: 37 16:36:57 135.719214 9.2201 BFGS: 38 16:36:57 133.726597 9.0352 BFGS: 39 16:36:57 131.760844 8.8915 BFGS: 40 16:36:57 129.820805 8.7502 BFGS: 41 16:36:57 127.905738 8.6112 BFGS: 42 16:36:57 126.015092 8.4743 BFGS: 43 16:36:57 124.148562 8.3396 BFGS: 44 16:36:57 122.306069 8.2069 BFGS: 45 16:36:57 120.487731 8.0762 BFGS: 46 16:36:57 118.693825 7.9476 BFGS: 47 16:36:57 116.924776 7.8210 BFGS: 48 16:36:57 115.181511 7.6965 BFGS: 49 16:36:57 113.465084 7.5819 BFGS: 50 16:36:57 111.776118 7.4695 BFGS: 51 16:36:57 110.115205 7.3594 BFGS: 52 16:36:57 108.482925 7.2515 BFGS: 53 16:36:57 106.879591 7.1461 BFGS: 54 16:36:57 105.305080 7.0428 BFGS: 55 16:36:57 103.759794 6.9415 BFGS: 56 16:36:57 102.244033 6.8429 BFGS: 57 16:36:58 100.757781 6.7470 BFGS: 58 16:36:58 99.300176 6.6533 BFGS: 59 16:36:58 97.871124 6.5617 BFGS: 60 16:36:58 96.470747 6.4724 BFGS: 61 16:36:58 95.099131 6.3850 BFGS: 62 16:36:58 93.756114 6.2993 BFGS: 63 16:36:58 92.441456 6.2155 BFGS: 64 16:36:58 91.154836 6.1337 BFGS: 65 16:36:58 89.895880 6.0536 BFGS: 66 16:36:58 88.664107 5.9750 BFGS: 67 16:36:58 87.459015 5.8984 BFGS: 68 16:36:58 86.279843 5.8240 BFGS: 69 16:36:58 85.125898 5.7510 BFGS: 70 16:36:58 83.996624 5.6794 BFGS: 71 16:36:58 82.891445 5.6092 BFGS: 72 16:36:58 81.809776 5.5402 BFGS: 73 16:36:58 80.751023 5.4725 BFGS: 74 16:36:58 79.714591 5.4059 BFGS: 75 16:36:58 78.699888 5.3405 BFGS: 76 16:36:58 77.706085 5.2778 BFGS: 77 16:36:58 76.732315 5.2163 BFGS: 78 16:36:58 75.777941 5.1560 BFGS: 79 16:36:58 74.842079 5.0968 BFGS: 80 16:36:59 73.924122 5.0397 BFGS: 81 16:36:59 73.023389 4.9849 BFGS: 82 16:36:59 72.139131 4.9314 BFGS: 83 16:36:59 71.270736 4.8799 BFGS: 84 16:36:59 70.417567 4.8306 BFGS: 85 16:36:59 69.578518 4.7821 BFGS: 86 16:36:59 68.753062 4.7343 BFGS: 87 16:36:59 67.940806 4.6871 BFGS: 88 16:36:59 67.141381 4.6404 BFGS: 89 16:36:59 66.354424 4.5945 BFGS: 90 16:36:59 65.579328 4.5492 BFGS: 91 16:36:59 64.815517 4.5044 BFGS: 92 16:36:59 64.062725 4.4601 BFGS: 93 16:36:59 63.320683 4.4162 BFGS: 94 16:36:59 62.588934 4.3730 BFGS: 95 16:36:59 61.867214 4.3304 BFGS: 96 16:36:59 61.155357 4.2882 BFGS: 97 16:36:59 60.453184 4.2469 BFGS: 98 16:36:59 59.760650 4.2061 BFGS: 99 16:36:59 59.077563 4.1667 BFGS: 100 16:36:59 58.403627 4.1283 BFGS: 101 16:36:59 57.738656 4.0904 BFGS: 102 16:36:59 57.082500 4.0527 BFGS: 103 16:36:59 56.435014 4.0155 BFGS: 104 16:36:59 55.796061 3.9786 BFGS: 105 16:36:59 55.165511 3.9420 BFGS: 106 16:36:59 54.543238 3.9057 BFGS: 107 16:36:59 53.929121 3.8698 BFGS: 108 16:36:59 53.323041 3.8342 BFGS: 109 16:36:59 52.724869 3.7989 BFGS: 110 16:36:59 52.134488 3.7640 BFGS: 111 16:36:59 51.551693 3.7297 BFGS: 112 16:36:59 50.976210 3.6957 BFGS: 113 16:36:59 50.407942 3.6620 BFGS: 114 16:36:59 49.846791 3.6287 BFGS: 115 16:36:59 49.292604 3.5958 BFGS: 116 16:37:00 48.745248 3.5633 BFGS: 117 16:37:00 48.204127 3.5321 BFGS: 118 16:37:00 47.668594 3.5018 BFGS: 119 16:37:00 47.138563 3.4718 BFGS: 120 16:37:00 46.613934 3.4421 BFGS: 121 16:37:00 46.094495 3.4126 BFGS: 122 16:37:00 45.580155 3.3835 BFGS: 123 16:37:00 45.070742 3.3551 BFGS: 124 16:37:00 44.566124 3.3269 BFGS: 125 16:37:00 44.066225 3.2990 BFGS: 126 16:37:00 43.570928 3.2713 BFGS: 127 16:37:00 43.080182 3.2438 BFGS: 128 16:37:00 42.593942 3.2164 BFGS: 129 16:37:00 42.112167 3.1893 BFGS: 130 16:37:00 41.634818 3.1623 BFGS: 131 16:37:00 41.161858 3.1355 BFGS: 132 16:37:00 40.693250 3.1089 BFGS: 133 16:37:00 40.228960 3.0824 BFGS: 134 16:37:00 39.768957 3.0562 BFGS: 135 16:37:00 39.313209 3.0301 BFGS: 136 16:37:00 38.861687 3.0041 BFGS: 137 16:37:00 38.414346 2.9783 BFGS: 138 16:37:00 37.971055 2.9527 BFGS: 139 16:37:00 37.531754 2.9273 BFGS: 140 16:37:00 37.096420 2.9020 BFGS: 141 16:37:00 36.665034 2.8768 BFGS: 142 16:37:00 36.237576 2.8519 BFGS: 143 16:37:01 35.814025 2.8271 BFGS: 144 16:37:01 35.394352 2.8025 BFGS: 145 16:37:01 34.978535 2.7781 BFGS: 146 16:37:01 34.566560 2.7539 BFGS: 147 16:37:01 34.158411 2.7298 BFGS: 148 16:37:01 33.754073 2.7059 BFGS: 149 16:37:01 33.353533 2.6821 BFGS: 150 16:37:01 32.956777 2.6585 BFGS: 151 16:37:01 32.563793 2.6350 BFGS: 152 16:37:01 32.174567 2.6116 BFGS: 153 16:37:01 31.789088 2.5884 BFGS: 154 16:37:01 31.407342 2.5654 BFGS: 155 16:37:01 31.029315 2.5426 BFGS: 156 16:37:01 30.655010 2.5200 BFGS: 157 16:37:01 30.284417 2.4975 BFGS: 158 16:37:01 29.917523 2.4752 BFGS: 159 16:37:01 29.554316 2.4530 BFGS: 160 16:37:01 29.194782 2.4309 BFGS: 161 16:37:01 28.838911 2.4090 BFGS: 162 16:37:01 28.486688 2.3872 BFGS: 163 16:37:01 28.138100 2.3656 BFGS: 164 16:37:01 27.793134 2.3440 BFGS: 165 16:37:01 27.451775 2.3226 BFGS: 166 16:37:01 27.114008 2.3014 BFGS: 167 16:37:01 26.779776 2.2802 BFGS: 168 16:37:01 26.449045 2.2593 BFGS: 169 16:37:01 26.121795 2.2384 BFGS: 170 16:37:02 25.798007 2.2176 BFGS: 171 16:37:02 25.477662 2.1970 BFGS: 172 16:37:02 25.160742 2.1765 BFGS: 173 16:37:02 24.847226 2.1561 BFGS: 174 16:37:02 24.537095 2.1358 BFGS: 175 16:37:02 24.230319 2.1157 BFGS: 176 16:37:02 23.926865 2.0956 BFGS: 177 16:37:02 23.626715 2.0757 BFGS: 178 16:37:02 23.329850 2.0559 BFGS: 179 16:37:02 23.036252 2.0363 BFGS: 180 16:37:02 22.745901 2.0167 BFGS: 181 16:37:02 22.458779 1.9973 BFGS: 182 16:37:02 22.174865 1.9780 BFGS: 183 16:37:02 21.894092 1.9589 BFGS: 184 16:37:02 21.616376 1.9404 BFGS: 185 16:37:02 21.341698 1.9221 BFGS: 186 16:37:02 21.070039 1.9038 BFGS: 187 16:37:02 20.801374 1.8857 BFGS: 188 16:37:02 20.535681 1.8676 BFGS: 189 16:37:02 20.272939 1.8497 BFGS: 190 16:37:02 20.013125 1.8319 BFGS: 191 16:37:02 19.756217 1.8142 BFGS: 192 16:37:02 19.502192 1.7966 BFGS: 193 16:37:02 19.251029 1.7791 BFGS: 194 16:37:02 19.002704 1.7617 BFGS: 195 16:37:02 18.757194 1.7444 BFGS: 196 16:37:02 18.514465 1.7272 BFGS: 197 16:37:02 18.274495 1.7101 BFGS: 198 16:37:02 18.037259 1.6931 BFGS: 199 16:37:02 17.802648 1.6763 BFGS: 200 16:37:02 17.570551 1.6595 BFGS: 201 16:37:02 17.340945 1.6429 BFGS: 202 16:37:02 17.113810 1.6263 BFGS: 203 16:37:02 16.889126 1.6098 BFGS: 204 16:37:02 16.666872 1.5934 BFGS: 205 16:37:02 16.447030 1.5771 BFGS: 206 16:37:02 16.229579 1.5609 BFGS: 207 16:37:03 16.014502 1.5448 BFGS: 208 16:37:03 15.801780 1.5287 BFGS: 209 16:37:03 15.591395 1.5128 BFGS: 210 16:37:03 15.383325 1.4969 BFGS: 211 16:37:03 15.177519 1.4812 BFGS: 212 16:37:03 14.973957 1.4655 BFGS: 213 16:37:03 14.772621 1.4499 BFGS: 214 16:37:03 14.573498 1.4343 BFGS: 215 16:37:03 14.376573 1.4189 BFGS: 216 16:37:03 14.181831 1.4035 BFGS: 217 16:37:03 13.989260 1.3882 BFGS: 218 16:37:03 13.798846 1.3730 BFGS: 219 16:37:03 13.610575 1.3579 BFGS: 220 16:37:03 13.424435 1.3428 BFGS: 221 16:37:03 13.240414 1.3279 BFGS: 222 16:37:03 13.058499 1.3130 BFGS: 223 16:37:03 12.878678 1.2981 BFGS: 224 16:37:03 12.700937 1.2835 BFGS: 225 16:37:03 12.525166 1.2694 BFGS: 226 16:37:03 12.351306 1.2554 BFGS: 227 16:37:03 12.179349 1.2414 BFGS: 228 16:37:03 12.009287 1.2275 BFGS: 229 16:37:03 11.841112 1.2138 BFGS: 230 16:37:03 11.674803 1.2006 BFGS: 231 16:37:03 11.510250 1.1879 BFGS: 232 16:37:03 11.347436 1.1754 BFGS: 233 16:37:03 11.186354 1.1629 BFGS: 234 16:37:03 11.026997 1.1505 BFGS: 235 16:37:03 10.869349 1.1384 BFGS: 236 16:37:03 10.713386 1.1263 BFGS: 237 16:37:03 10.559105 1.1144 BFGS: 238 16:37:03 10.406501 1.1025 BFGS: 239 16:37:03 10.255571 1.0907 BFGS: 240 16:37:03 10.106310 1.0790 BFGS: 241 16:37:03 9.958716 1.0673 BFGS: 242 16:37:03 9.812760 1.0558 BFGS: 243 16:37:03 9.668403 1.0446 BFGS: 244 16:37:03 9.525660 1.0334 BFGS: 245 16:37:03 9.384527 1.0223 BFGS: 246 16:37:03 9.244984 1.0114 BFGS: 247 16:37:03 9.106998 1.0005 BFGS: 248 16:37:04 8.970567 0.9896 BFGS: 249 16:37:04 8.835688 0.9788 BFGS: 250 16:37:04 8.702357 0.9681 BFGS: 251 16:37:04 8.570574 0.9575 BFGS: 252 16:37:04 8.440334 0.9469 BFGS: 253 16:37:04 8.311636 0.9364 BFGS: 254 16:37:04 8.184477 0.9259 BFGS: 255 16:37:04 8.058854 0.9155 BFGS: 256 16:37:04 7.934764 0.9051 BFGS: 257 16:37:04 7.812205 0.8949 BFGS: 258 16:37:04 7.691159 0.8849 BFGS: 259 16:37:04 7.571618 0.8750 BFGS: 260 16:37:04 7.453583 0.8652 BFGS: 261 16:37:04 7.337049 0.8554 BFGS: 262 16:37:04 7.222014 0.8457 BFGS: 263 16:37:04 7.108452 0.8360 BFGS: 264 16:37:04 6.996343 0.8264 BFGS: 265 16:37:04 6.885684 0.8169 BFGS: 266 16:37:04 6.776472 0.8074 BFGS: 267 16:37:04 6.668676 0.7979 BFGS: 268 16:37:04 6.562268 0.7885 BFGS: 269 16:37:04 6.457247 0.7792 BFGS: 270 16:37:04 6.353608 0.7699 BFGS: 271 16:37:04 6.251347 0.7606 BFGS: 272 16:37:04 6.150431 0.7514 BFGS: 273 16:37:04 6.050853 0.7423 BFGS: 274 16:37:04 5.952610 0.7331 BFGS: 275 16:37:04 5.855698 0.7240 BFGS: 276 16:37:04 5.760115 0.7150 BFGS: 277 16:37:04 5.665857 0.7060 BFGS: 278 16:37:04 5.572922 0.6970 BFGS: 279 16:37:04 5.481307 0.6881 BFGS: 280 16:37:04 5.391008 0.6792 BFGS: 281 16:37:04 5.302023 0.6704 BFGS: 282 16:37:04 5.214348 0.6617 BFGS: 283 16:37:04 5.127976 0.6531 BFGS: 284 16:37:04 5.042894 0.6447 BFGS: 285 16:37:04 4.959027 0.6363 BFGS: 286 16:37:04 4.876322 0.6281 BFGS: 287 16:37:04 4.794737 0.6202 BFGS: 288 16:37:05 4.714253 0.6123 BFGS: 289 16:37:05 4.634867 0.6045 BFGS: 290 16:37:05 4.556572 0.5968 BFGS: 291 16:37:05 4.479363 0.5890 BFGS: 292 16:37:05 4.403235 0.5813 BFGS: 293 16:37:05 4.328184 0.5737 BFGS: 294 16:37:05 4.254196 0.5663 BFGS: 295 16:37:05 4.181252 0.5590 BFGS: 296 16:37:05 4.109345 0.5518 BFGS: 297 16:37:05 4.038469 0.5446 BFGS: 298 16:37:05 3.968620 0.5374 BFGS: 299 16:37:06 3.899793 0.5303 BFGS: 300 16:37:06 3.831962 0.5235 BFGS: 301 16:37:06 3.765104 0.5167 BFGS: 302 16:37:06 3.699214 0.5100 BFGS: 303 16:37:06 3.634286 0.5033 BFGS: 304 16:37:06 3.570315 0.4966 BFGS: 305 16:37:06 3.507293 0.4899 BFGS: 306 16:37:06 3.445187 0.4839 BFGS: 307 16:37:06 3.383937 0.4780 BFGS: 308 16:37:06 3.323534 0.4722 BFGS: 309 16:37:06 3.263970 0.4664 BFGS: 310 16:37:06 3.205238 0.4606 BFGS: 311 16:37:06 3.147330 0.4549 BFGS: 312 16:37:06 3.090240 0.4492 BFGS: 313 16:37:06 3.033962 0.4434 BFGS: 314 16:37:06 2.978490 0.4377 BFGS: 315 16:37:06 2.923818 0.4321 BFGS: 316 16:37:06 2.869940 0.4264 BFGS: 317 16:37:06 2.816850 0.4208 BFGS: 318 16:37:06 2.764532 0.4152 BFGS: 319 16:37:06 2.712944 0.4099 BFGS: 320 16:37:06 2.662087 0.4046 BFGS: 321 16:37:06 2.611944 0.3993 BFGS: 322 16:37:06 2.562513 0.3941 BFGS: 323 16:37:06 2.513789 0.3889 BFGS: 324 16:37:06 2.465759 0.3839 BFGS: 325 16:37:06 2.418415 0.3789 BFGS: 326 16:37:06 2.371754 0.3740 BFGS: 327 16:37:06 2.325774 0.3690 BFGS: 328 16:37:06 2.280472 0.3641 BFGS: 329 16:37:06 2.235825 0.3595 BFGS: 330 16:37:06 2.191740 0.3550 BFGS: 331 16:37:06 2.148203 0.3507 BFGS: 332 16:37:07 2.105213 0.3464 BFGS: 333 16:37:07 2.062767 0.3421 BFGS: 334 16:37:07 2.020865 0.3379 BFGS: 335 16:37:07 1.979504 0.3336 BFGS: 336 16:37:07 1.938682 0.3296 BFGS: 337 16:37:07 1.898394 0.3256 BFGS: 338 16:37:07 1.858628 0.3216 BFGS: 339 16:37:07 1.819384 0.3177 BFGS: 340 16:37:07 1.780662 0.3137 BFGS: 341 16:37:07 1.742461 0.3098 BFGS: 342 16:37:07 1.704784 0.3058 BFGS: 343 16:37:07 1.667630 0.3019 BFGS: 344 16:37:07 1.631000 0.2980 BFGS: 345 16:37:07 1.594896 0.2941 BFGS: 346 16:37:07 1.559317 0.2902 BFGS: 347 16:37:07 1.524265 0.2863 BFGS: 348 16:37:07 1.489741 0.2824 BFGS: 349 16:37:07 1.455745 0.2785 BFGS: 350 16:37:07 1.422279 0.2747 BFGS: 351 16:37:07 1.389342 0.2708 BFGS: 352 16:37:07 1.356937 0.2670 BFGS: 353 16:37:07 1.325063 0.2631 BFGS: 354 16:37:07 1.293717 0.2594 BFGS: 355 16:37:07 1.262906 0.2556 BFGS: 356 16:37:07 1.232628 0.2519 BFGS: 357 16:37:07 1.202886 0.2482 BFGS: 358 16:37:07 1.173679 0.2445 BFGS: 359 16:37:07 1.145008 0.2407 BFGS: 360 16:37:07 1.116871 0.2371 BFGS: 361 16:37:07 1.089251 0.2335 BFGS: 362 16:37:07 1.062147 0.2300 BFGS: 363 16:37:07 1.035559 0.2265 BFGS: 364 16:37:07 1.009487 0.2230 BFGS: 365 16:37:07 0.983930 0.2195 BFGS: 366 16:37:07 0.958887 0.2160 BFGS: 367 16:37:07 0.934359 0.2125 BFGS: 368 16:37:07 0.910340 0.2091 BFGS: 369 16:37:07 0.886796 0.2059 BFGS: 370 16:37:07 0.863723 0.2027 BFGS: 371 16:37:07 0.841116 0.1995 BFGS: 372 16:37:07 0.818960 0.1964 BFGS: 373 16:37:07 0.797235 0.1933 BFGS: 374 16:37:08 0.775937 0.1903 BFGS: 375 16:37:08 0.755062 0.1872 BFGS: 376 16:37:08 0.734611 0.1842 BFGS: 377 16:37:08 0.714581 0.1812 BFGS: 378 16:37:08 0.694971 0.1781 BFGS: 379 16:37:08 0.675779 0.1751 BFGS: 380 16:37:08 0.656997 0.1722 BFGS: 381 16:37:08 0.638614 0.1693 BFGS: 382 16:37:08 0.620611 0.1665 BFGS: 383 16:37:08 0.602975 0.1637 BFGS: 384 16:37:08 0.585701 0.1609 BFGS: 385 16:37:08 0.568787 0.1581 BFGS: 386 16:37:08 0.552230 0.1554 BFGS: 387 16:37:08 0.536029 0.1537 BFGS: 388 16:37:08 0.520182 0.1519 BFGS: 389 16:37:08 0.504687 0.1502 BFGS: 390 16:37:08 0.489539 0.1484 BFGS: 391 16:37:08 0.474724 0.1467 BFGS: 392 16:37:08 0.460241 0.1449 BFGS: 393 16:37:08 0.446087 0.1431 BFGS: 394 16:37:08 0.432261 0.1413 BFGS: 395 16:37:08 0.418759 0.1394 BFGS: 396 16:37:08 0.405570 0.1376 BFGS: 397 16:37:08 0.392671 0.1357 BFGS: 398 16:37:08 0.380062 0.1338 BFGS: 399 16:37:08 0.367741 0.1319 BFGS: 400 16:37:08 0.355705 0.1300 BFGS: 401 16:37:08 0.343953 0.1280 BFGS: 402 16:37:08 0.332483 0.1260 BFGS: 403 16:37:08 0.321293 0.1240 BFGS: 404 16:37:08 0.310381 0.1220 BFGS: 405 16:37:08 0.299745 0.1199 BFGS: 406 16:37:08 0.289385 0.1178 BFGS: 407 16:37:08 0.279297 0.1157 BFGS: 408 16:37:08 0.269479 0.1135 BFGS: 409 16:37:08 0.259905 0.1113 BFGS: 410 16:37:08 0.250575 0.1091 BFGS: 411 16:37:08 0.241486 0.1069 BFGS: 412 16:37:08 0.232641 0.1046 BFGS: 413 16:37:08 0.224016 0.1055 BFGS: 414 16:37:08 0.215597 0.1064 BFGS: 415 16:37:09 0.207382 0.1072 BFGS: 416 16:37:09 0.199373 0.1079 BFGS: 417 16:37:09 0.191580 0.1086 BFGS: 418 16:37:09 0.183998 0.1092 BFGS: 419 16:37:09 0.176629 0.1097 BFGS: 420 16:37:09 0.169468 0.1101 BFGS: 421 16:37:09 0.162511 0.1105 BFGS: 422 16:37:09 0.155757 0.1104 BFGS: 423 16:37:09 0.149205 0.1097 BFGS: 424 16:37:09 0.142853 0.1090 BFGS: 425 16:37:09 0.136702 0.1083 BFGS: 426 16:37:09 0.130750 0.1075 BFGS: 427 16:37:09 0.124994 0.1066 BFGS: 428 16:37:09 0.119431 0.1057 BFGS: 429 16:37:09 0.114061 0.1047 BFGS: 430 16:37:09 0.108881 0.1037 BFGS: 431 16:37:09 0.103885 0.1026 BFGS: 432 16:37:09 0.099073 0.1014 BFGS: 433 16:37:09 0.094439 0.1002 BFGS: 434 16:37:09 0.089959 0.0989 BFGS: 435 16:37:10 0.085629 0.0976 BFGS: 436 16:37:10 0.081449 0.0961 BFGS: 437 16:37:10 0.077418 0.0946 BFGS: 438 16:37:10 0.073534 0.0931 BFGS: 439 16:37:10 0.069799 0.0914 BFGS: 440 16:37:10 0.066209 0.0897 BFGS: 441 16:37:10 0.062776 0.0878 BFGS: 442 16:37:10 0.059502 0.0859 BFGS: 443 16:37:10 0.056369 0.0840 BFGS: 444 16:37:10 0.053379 0.0819 BFGS: 445 16:37:10 0.050523 0.0808 BFGS: 446 16:37:10 0.047778 0.0799 BFGS: 447 16:37:10 0.045147 0.0791 BFGS: 448 16:37:10 0.042628 0.0781 BFGS: 449 16:37:10 0.040220 0.0771 BFGS: 450 16:37:10 0.037920 0.0760 BFGS: 451 16:37:10 0.035726 0.0749 BFGS: 452 16:37:10 0.033626 0.0737 BFGS: 453 16:37:10 0.031607 0.0724 BFGS: 454 16:37:10 0.029670 0.0710 BFGS: 455 16:37:10 0.027813 0.0711 BFGS: 456 16:37:10 0.026037 0.0727 BFGS: 457 16:37:11 0.024340 0.0741 BFGS: 458 16:37:11 0.022720 0.0754 BFGS: 459 16:37:11 0.021167 0.0766 BFGS: 460 16:37:11 0.019680 0.0776 BFGS: 461 16:37:11 0.018262 0.0785 BFGS: 462 16:37:11 0.016912 0.0793 BFGS: 463 16:37:11 0.015630 0.0799 BFGS: 464 16:37:11 0.014415 0.0804 BFGS: 465 16:37:11 0.013266 0.0806 BFGS: 466 16:37:11 0.012181 0.0806 BFGS: 467 16:37:11 0.011159 0.0804 BFGS: 468 16:37:11 0.010198 0.0800 BFGS: 469 16:37:11 0.009295 0.0793 BFGS: 470 16:37:11 0.008445 0.0781 BFGS: 471 16:37:11 0.007644 0.0764 BFGS: 472 16:37:11 0.006882 0.0741 BFGS: 473 16:37:11 0.006148 0.0710 BFGS: 474 16:37:11 0.005426 0.0670 BFGS: 475 16:37:11 0.004702 0.0620 BFGS: 476 16:37:11 0.003939 0.0559 BFGS: 477 16:37:11 0.003244 0.0496 BFGS: 478 16:37:11 0.002632 0.0433 BFGS: 479 16:37:11 0.002100 0.0377 BFGS: 480 16:37:11 0.001621 0.0330 BFGS: 481 16:37:11 0.001211 0.0282 BFGS: 482 16:37:11 0.000871 0.0235 BFGS: 483 16:37:11 0.000601 0.0187 BFGS: 484 16:37:11 0.000403 0.0144 BFGS: 485 16:37:11 0.000276 0.0116 BFGS: 486 16:37:11 0.000222 0.0111 BFGS: 487 16:37:11 0.000213 0.0110 BFGS: 488 16:37:11 0.000140 0.0092 BFGS: 489 16:37:11 0.000051 0.0056 BFGS: 490 16:37:12 0.000000 0.0001 BFGS: 491 16:37:12 0.000000 0.0000 BFGS: 492 16:37:12 0.000000 0.0000 Minimization converged after 492 steps. Maximum force component: 1.2081851081652413e-11 eV/Angstrom Maximum stress component: 2.000973445718651e-14 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 = [[0.49405689 0.7596591 0.0711237 ] [0.50594311 0.2403409 0.9288763 ] [0.73696389 0.50319259 0.23206767] [0.26303611 0.49680741 0.76793233] [0.06838687 0.19044095 0.10267898] [0.93161313 0.80955905 0.89732102] [0.34063971 0.33309493 0.13410646] [0.65936029 0.66690507 0.86589354] [0.89645196 0.90259023 0.40315085] [0.10354804 0.09740977 0.59684915] [0.86025185 0.31190019 0.94318585] [0.13974815 0.68809981 0.05681415] [0.56626302 0.9122074 0.38495851] [0.43373698 0.0877926 0.61504149] [0.49771757 0.38318287 0.3667259 ] [0.50228243 0.61681713 0.6332741 ] [0.24962221 0.85708115 0.32474798] [0.75037779 0.14291885 0.67525202] [0.75626291 0.97654067 0.1470189 ] [0.24373709 0.02345933 0.8529811 ] [0.23906481 0.52535355 0.49924947] [0.76093519 0.47464645 0.50075053] [0.95910395 0.38133217 0.33182237] [0.04089605 0.61866783 0.66817763]] cellpar = Cell([[22.932784351985223, -0.34817331918444805, 0.5062095927850381], [-2.002581509475301, 11.96107462420868, 0.07942572959976636], [-1.106494141986755, -4.340059483200227, 21.717855680399378]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.69009642e-12 -3.24742571e-12 -1.20818511e-11] [-7.69009642e-12 3.24742571e-12 1.20818511e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.69009642e-12 3.24742571e-12 1.20818511e-11] [ 7.69009642e-12 -3.24742571e-12 -1.20818511e-11]] stress = [-8.10658496e-15 -1.44561557e-15 -2.00097345e-14 -5.37832537e-15 1.27361930e-14 3.42330330e-15] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0