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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:37:12 -199.342737 8.3888 BFGS: 1 16:37:12 -202.744449 5.2602 BFGS: 2 16:37:12 -203.739298 3.0466 BFGS: 3 16:37:12 -204.061267 2.7987 BFGS: 4 16:37:12 -204.446789 2.6350 BFGS: 5 16:37:12 -204.824661 2.5224 BFGS: 6 16:37:12 -205.201912 2.4316 BFGS: 7 16:37:12 -205.579750 2.3456 BFGS: 8 16:37:12 -205.958116 2.2637 BFGS: 9 16:37:12 -206.335306 2.1761 BFGS: 10 16:37:12 -206.707295 2.1965 BFGS: 11 16:37:12 -207.068517 2.6294 BFGS: 12 16:37:12 -207.413393 3.1068 BFGS: 13 16:37:12 -207.728637 3.6894 BFGS: 14 16:37:12 -208.060328 4.3936 BFGS: 15 16:37:12 -208.407325 4.7558 BFGS: 16 16:37:12 -208.756488 5.1273 BFGS: 17 16:37:12 -209.106564 5.5014 BFGS: 18 16:37:13 -209.459315 5.8952 BFGS: 19 16:37:13 -209.817752 6.2837 BFGS: 20 16:37:13 -210.185677 6.6816 BFGS: 21 16:37:13 -210.568716 6.9952 BFGS: 22 16:37:13 -210.919175 8.7305 BFGS: 23 16:37:13 -211.346411 9.0614 BFGS: 24 16:37:13 -211.812406 9.2567 BFGS: 25 16:37:13 -212.302688 9.3858 BFGS: 26 16:37:13 -212.816622 9.5530 BFGS: 27 16:37:13 -213.353487 9.4985 BFGS: 28 16:37:13 -213.870273 9.9448 BFGS: 29 16:37:13 -214.462438 9.8587 BFGS: 30 16:37:13 -215.059345 9.9213 BFGS: 31 16:37:13 -215.677189 9.8905 BFGS: 32 16:37:13 -216.305291 9.8791 BFGS: 33 16:37:13 -216.951703 9.7429 BFGS: 34 16:37:13 -217.599664 9.6354 BFGS: 35 16:37:13 -218.267051 9.5752 BFGS: 36 16:37:13 -218.948676 9.4816 BFGS: 37 16:37:13 -219.641063 9.3861 BFGS: 38 16:37:13 -220.344395 9.2708 BFGS: 39 16:37:13 -221.057564 9.1607 BFGS: 40 16:37:13 -221.782818 9.0259 BFGS: 41 16:37:13 -222.514439 8.9105 BFGS: 42 16:37:13 -223.261670 8.7574 BFGS: 43 16:37:13 -223.989369 8.9487 BFGS: 44 16:37:13 -224.774628 8.6427 BFGS: 45 16:37:14 -225.550457 8.5287 BFGS: 46 16:37:14 -226.346622 8.3344 BFGS: 47 16:37:14 -227.149126 8.1590 BFGS: 48 16:37:14 -227.966539 8.0023 BFGS: 49 16:37:14 -228.794619 7.7956 BFGS: 50 16:37:14 -229.639681 7.6803 BFGS: 51 16:37:14 -230.492604 7.3885 BFGS: 52 16:37:14 -231.362718 7.4699 BFGS: 53 16:37:14 -232.200208 7.4113 BFGS: 54 16:37:14 -233.066577 7.2900 BFGS: 55 16:37:14 -233.941516 7.2084 BFGS: 56 16:37:14 -234.836019 7.0951 BFGS: 57 16:37:14 -235.743727 7.0174 BFGS: 58 16:37:14 -236.671969 6.9151 BFGS: 59 16:37:14 -237.616826 6.8480 BFGS: 60 16:37:14 -238.583355 6.7626 BFGS: 61 16:37:14 -239.570278 6.7128 BFGS: 62 16:37:14 -240.583341 6.6418 BFGS: 63 16:37:14 -241.621323 6.6140 BFGS: 64 16:37:14 -242.690968 6.5600 BFGS: 65 16:37:14 -243.791619 6.5571 BFGS: 66 16:37:14 -244.930761 6.5788 BFGS: 67 16:37:14 -246.107418 6.7898 BFGS: 68 16:37:14 -247.330973 7.0140 BFGS: 69 16:37:14 -248.600964 7.2336 BFGS: 70 16:37:15 -249.928488 7.4716 BFGS: 71 16:37:15 -251.313066 7.7012 BFGS: 72 16:37:15 -252.768153 7.9557 BFGS: 73 16:37:15 -254.288907 8.1893 BFGS: 74 16:37:15 -255.890241 8.4413 BFGS: 75 16:37:15 -257.560454 8.6580 BFGS: 76 16:37:15 -259.312511 8.9119 BFGS: 77 16:37:15 -261.060950 9.1228 BFGS: 78 16:37:15 -262.788918 9.2833 BFGS: 79 16:37:15 -264.479433 9.3862 BFGS: 80 16:37:15 -266.125742 9.5880 BFGS: 81 16:37:15 -267.734875 10.4414 BFGS: 82 16:37:15 -269.319949 11.2629 BFGS: 83 16:37:15 -270.895367 12.0689 BFGS: 84 16:37:15 -272.469190 12.8702 BFGS: 85 16:37:15 -274.044249 13.6801 BFGS: 86 16:37:15 -275.619723 14.4964 BFGS: 87 16:37:15 -277.195317 15.3271 BFGS: 88 16:37:16 -278.769613 16.1608 BFGS: 89 16:37:16 -280.338636 17.0077 BFGS: 90 16:37:16 -281.899467 17.8544 BFGS: 91 16:37:16 -283.447639 18.6957 BFGS: 92 16:37:16 -284.982008 19.5331 BFGS: 93 16:37:16 -286.499312 20.3604 BFGS: 94 16:37:16 -287.998142 21.1818 BFGS: 95 16:37:16 -289.477300 21.9827 BFGS: 96 16:37:16 -290.938355 22.7821 BFGS: 97 16:37:16 -292.384903 23.5736 BFGS: 98 16:37:16 -293.821857 24.3540 BFGS: 99 16:37:16 -295.252975 25.1375 BFGS: 100 16:37:16 -296.683829 25.9120 BFGS: 101 16:37:16 -298.115989 26.6926 BFGS: 102 16:37:16 -299.547629 27.4772 BFGS: 103 16:37:16 -300.978569 28.2679 BFGS: 104 16:37:16 -302.406773 29.0603 BFGS: 105 16:37:16 -303.828980 29.8460 BFGS: 106 16:37:16 -305.244590 30.6297 BFGS: 107 16:37:16 -306.653017 31.3962 BFGS: 108 16:37:16 -308.053183 32.1616 BFGS: 109 16:37:16 -309.446965 32.8978 BFGS: 110 16:37:16 -310.837850 34.8104 BFGS: 111 16:37:16 -312.228562 37.3715 BFGS: 112 16:37:16 -313.619890 40.0131 BFGS: 113 16:37:16 -315.011357 42.7396 BFGS: 114 16:37:16 -316.402691 45.5494 BFGS: 115 16:37:16 -317.793537 48.4417 BFGS: 116 16:37:16 -319.183711 51.4171 BFGS: 117 16:37:16 -320.573249 54.4686 BFGS: 118 16:37:16 -321.939527 57.6592 BFGS: 119 16:37:16 -323.318730 60.8806 BFGS: 120 16:37:16 -324.708836 64.0779 BFGS: 121 16:37:16 -326.095689 67.3767 BFGS: 122 16:37:17 -327.469045 70.6741 BFGS: 123 16:37:17 -328.836089 73.9949 BFGS: 124 16:37:17 -330.190081 77.3339 BFGS: 125 16:37:17 -331.536578 80.6281 BFGS: 126 16:37:17 -332.875862 84.0340 BFGS: 127 16:37:17 -334.208763 87.2719 BFGS: 128 16:37:17 -335.537067 90.7247 BFGS: 129 16:37:17 -336.859730 93.9678 BFGS: 130 16:37:17 -338.181275 97.3809 BFGS: 131 16:37:17 -339.497909 100.6824 BFGS: 132 16:37:17 -340.813707 104.0406 BFGS: 133 16:37:17 -342.124423 107.3554 BFGS: 134 16:37:17 -343.433315 110.6654 BFGS: 135 16:37:17 -344.738048 113.9609 BFGS: 136 16:37:17 -346.039859 117.1972 BFGS: 137 16:37:17 -347.336886 120.4643 BFGS: 138 16:37:17 -348.631000 123.5931 BFGS: 139 16:37:17 -349.918968 126.8186 BFGS: 140 16:37:17 -351.203909 129.8159 BFGS: 141 16:37:17 -352.482672 132.9511 BFGS: 142 16:37:17 -353.757838 135.8328 BFGS: 143 16:37:17 -355.024473 138.8294 BFGS: 144 16:37:17 -356.284958 141.5843 BFGS: 145 16:37:17 -357.539702 144.4216 BFGS: 146 16:37:17 -358.787709 147.0515 BFGS: 147 16:37:17 -360.032683 149.7539 BFGS: 148 16:37:17 -361.275722 152.2938 BFGS: 149 16:37:17 -362.516705 154.8758 BFGS: 150 16:37:17 -363.754815 157.3194 BFGS: 151 16:37:17 -364.992342 159.7747 BFGS: 152 16:37:17 -366.229221 162.1546 BFGS: 153 16:37:17 -367.467767 164.5016 BFGS: 154 16:37:18 -368.705666 166.8359 BFGS: 155 16:37:18 -369.947097 169.0405 BFGS: 156 16:37:18 -371.183553 171.3747 BFGS: 157 16:37:18 -372.425498 173.4431 BFGS: 158 16:37:18 -373.663206 175.7267 BFGS: 159 16:37:18 -374.905653 177.7391 BFGS: 160 16:37:18 -376.146167 179.9506 BFGS: 161 16:37:18 -377.395550 181.8678 BFGS: 162 16:37:18 -378.635723 184.0514 BFGS: 163 16:37:18 -379.881686 186.2153 BFGS: 164 16:37:18 -381.118781 188.6596 BFGS: 165 16:37:18 -382.362906 190.6675 BFGS: 166 16:37:18 -383.618096 192.5533 BFGS: 167 16:37:18 -384.873016 194.3446 BFGS: 168 16:37:18 -386.139140 196.1724 BFGS: 169 16:37:18 -387.406749 197.7917 BFGS: 170 16:37:18 -388.685576 199.4330 BFGS: 171 16:37:18 -389.965816 200.9113 BFGS: 172 16:37:18 -391.256679 202.3054 BFGS: 173 16:37:18 -392.552249 203.6182 BFGS: 174 16:37:18 -393.855229 204.7801 BFGS: 175 16:37:19 -395.168487 205.8736 BFGS: 176 16:37:19 -396.492378 206.8198 BFGS: 177 16:37:19 -397.828566 207.6470 BFGS: 178 16:37:19 -399.173644 208.3904 BFGS: 179 16:37:19 -400.531458 208.8898 BFGS: 180 16:37:19 -401.914428 209.5305 BFGS: 181 16:37:19 -403.309350 209.7774 BFGS: 182 16:37:19 -404.731588 210.2627 BFGS: 183 16:37:19 -406.164537 210.3896 BFGS: 184 16:37:19 -407.620373 210.6923 BFGS: 185 16:37:19 -409.088798 210.7460 BFGS: 186 16:37:19 -410.559365 210.9085 BFGS: 187 16:37:19 -412.022278 210.8811 BFGS: 188 16:37:19 -413.480339 210.9736 BFGS: 189 16:37:19 -414.914707 210.7997 BFGS: 190 16:37:19 -416.355421 210.7308 BFGS: 191 16:37:19 -417.752384 210.5493 BFGS: 192 16:37:19 -419.159809 210.1070 BFGS: 193 16:37:19 -420.525651 209.8907 BFGS: 194 16:37:19 -421.910751 209.0023 BFGS: 195 16:37:19 -423.269080 208.5502 BFGS: 196 16:37:20 -424.657110 207.4586 BFGS: 197 16:37:20 -426.061598 206.4532 BFGS: 198 16:37:20 -427.479355 205.2891 BFGS: 199 16:37:20 -428.924237 203.9196 BFGS: 200 16:37:20 -430.378273 202.6061 BFGS: 201 16:37:20 -431.867878 200.9446 BFGS: 202 16:37:20 -433.317563 199.5364 BFGS: 203 16:37:20 -434.701279 197.7831 BFGS: 204 16:37:20 -436.035482 196.1533 BFGS: 205 16:37:20 -437.350255 194.4188 BFGS: 206 16:37:20 -438.642776 192.1299 BFGS: 207 16:37:20 -439.972437 190.3584 BFGS: 208 16:37:20 -441.310427 187.4700 BFGS: 209 16:37:20 -442.706992 185.1027 BFGS: 210 16:37:20 -444.136207 181.9505 BFGS: 211 16:37:20 -445.597371 179.0876 BFGS: 212 16:37:20 -447.047140 175.8915 BFGS: 213 16:37:21 -448.494969 173.0063 BFGS: 214 16:37:21 -449.903286 169.8865 BFGS: 215 16:37:21 -451.332956 168.7654 BFGS: 216 16:37:21 -452.755142 167.8422 BFGS: 217 16:37:21 -454.239424 167.0304 BFGS: 218 16:37:21 -455.745987 165.8889 BFGS: 219 16:37:21 -457.331411 164.7737 BFGS: 220 16:37:21 -458.973418 163.4155 BFGS: 221 16:37:21 -460.722975 165.9237 BFGS: 222 16:37:21 -462.602604 168.9661 BFGS: 223 16:37:21 -464.637490 172.0577 BFGS: 224 16:37:21 -466.847577 175.6714 BFGS: 225 16:37:21 -468.999666 178.3391 BFGS: 226 16:37:22 -471.219726 181.4062 BFGS: 227 16:37:22 -473.523052 183.6085 BFGS: 228 16:37:22 -475.980825 184.7350 BFGS: 229 16:37:22 -478.974092 186.5224 BFGS: 230 16:37:22 -482.194706 186.5094 BFGS: 231 16:37:22 -485.725530 185.5221 BFGS: 232 16:37:22 -489.184746 183.7433 BFGS: 233 16:37:22 -492.629154 180.6251 BFGS: 234 16:37:22 -496.355576 177.2425 BFGS: 235 16:37:22 -500.365738 173.4953 BFGS: 236 16:37:22 -504.715785 169.7603 BFGS: 237 16:37:23 -509.518248 167.4375 BFGS: 238 16:37:23 -514.752045 165.5843 BFGS: 239 16:37:23 -520.425212 163.5897 BFGS: 240 16:37:23 -526.247813 160.8453 BFGS: 241 16:37:23 -532.553051 158.2750 BFGS: 242 16:37:23 -539.299868 154.9070 BFGS: 243 16:37:24 -546.765830 150.9188 BFGS: 244 16:37:24 -553.555827 147.1950 BFGS: 245 16:37:24 -560.510122 143.3450 BFGS: 246 16:37:24 -567.137148 139.6035 BFGS: 247 16:37:24 -573.705866 136.0973 BFGS: 248 16:37:24 -580.632914 132.3779 BFGS: 249 16:37:24 -588.045700 128.5180 BFGS: 250 16:37:24 -595.528726 124.7102 BFGS: 251 16:37:25 -602.517668 120.5613 BFGS: 252 16:37:25 -609.546439 116.8793 BFGS: 253 16:37:25 -616.062916 113.1189 BFGS: 254 16:37:25 -622.575072 109.3605 BFGS: 255 16:37:25 -628.571538 106.0904 BFGS: 256 16:37:25 -634.586051 102.5170 BFGS: 257 16:37:25 -640.320216 99.4613 BFGS: 258 16:37:25 -646.007027 96.3469 BFGS: 259 16:37:25 -651.764281 93.2838 BFGS: 260 16:37:25 -657.411834 90.5396 BFGS: 261 16:37:25 -662.551326 87.8358 BFGS: 262 16:37:25 -667.666585 85.5143 BFGS: 263 16:37:25 -672.452672 83.1472 BFGS: 264 16:37:25 -677.170345 81.0659 BFGS: 265 16:37:26 -681.757561 78.9242 BFGS: 266 16:37:26 -686.208543 76.9533 BFGS: 267 16:37:26 -690.633272 74.9401 BFGS: 268 16:37:26 -694.929200 72.9252 BFGS: 269 16:37:26 -699.236545 70.8762 BFGS: 270 16:37:26 -703.444810 68.7344 BFGS: 271 16:37:26 -707.676145 66.5737 BFGS: 272 16:37:26 -711.763284 64.3358 BFGS: 273 16:37:26 -715.875928 62.1651 BFGS: 274 16:37:26 -719.770999 59.9105 BFGS: 275 16:37:26 -723.752946 57.7651 BFGS: 276 16:37:26 -727.413942 55.5242 BFGS: 277 16:37:26 -731.252353 53.4560 BFGS: 278 16:37:26 -734.749770 51.2825 BFGS: 279 16:37:26 -738.337091 49.2799 BFGS: 280 16:37:26 -741.800463 47.2685 BFGS: 281 16:37:26 -745.164233 46.0697 BFGS: 282 16:37:26 -748.649962 45.0655 BFGS: 283 16:37:26 -751.984206 44.3775 BFGS: 284 16:37:26 -755.485272 43.5946 BFGS: 285 16:37:26 -759.013297 42.7726 BFGS: 286 16:37:26 -762.512113 42.1521 BFGS: 287 16:37:27 -765.700388 41.6019 BFGS: 288 16:37:27 -768.929490 41.1719 BFGS: 289 16:37:27 -771.918988 40.8436 BFGS: 290 16:37:27 -774.864484 40.5836 BFGS: 291 16:37:27 -777.704469 40.3764 BFGS: 292 16:37:27 -780.638445 40.2389 BFGS: 293 16:37:27 -783.443036 40.1639 BFGS: 294 16:37:27 -786.377518 40.1005 BFGS: 295 16:37:27 -789.223893 40.5597 BFGS: 296 16:37:27 -792.011396 41.2062 BFGS: 297 16:37:27 -795.442481 41.2951 BFGS: 298 16:37:27 -798.534818 41.7552 BFGS: 299 16:37:27 -801.648216 42.2349 BFGS: 300 16:37:27 -804.775975 42.7301 BFGS: 301 16:37:27 -807.907625 43.2354 BFGS: 302 16:37:27 -811.055582 43.7509 BFGS: 303 16:37:27 -814.200027 44.2672 BFGS: 304 16:37:27 -817.351918 44.7848 BFGS: 305 16:37:27 -820.489369 45.2919 BFGS: 306 16:37:27 -823.629079 45.7964 BFGS: 307 16:37:27 -826.754682 46.2823 BFGS: 308 16:37:27 -829.865192 46.7497 BFGS: 309 16:37:27 -832.952502 47.1921 BFGS: 310 16:37:27 -836.007375 47.6148 BFGS: 311 16:37:28 -839.028799 48.0042 BFGS: 312 16:37:28 -842.014937 48.3588 BFGS: 313 16:37:28 -844.940236 48.6859 BFGS: 314 16:37:28 -847.830570 48.9745 BFGS: 315 16:37:28 -850.647714 49.2214 BFGS: 316 16:37:28 -853.434236 49.4116 BFGS: 317 16:37:28 -856.127414 49.5552 BFGS: 318 16:37:28 -858.803240 49.6288 BFGS: 319 16:37:28 -861.366748 49.6609 BFGS: 320 16:37:28 -863.931675 49.5803 BFGS: 321 16:37:28 -866.354790 49.4827 BFGS: 322 16:37:28 -868.809310 49.2267 BFGS: 323 16:37:28 -871.101771 48.9781 BFGS: 324 16:37:28 -873.441398 48.5292 BFGS: 325 16:37:28 -875.621441 48.1104 BFGS: 326 16:37:28 -877.691317 47.5168 BFGS: 327 16:37:28 -879.766816 46.9122 BFGS: 328 16:37:28 -881.629625 46.2088 BFGS: 329 16:37:28 -883.487502 45.4707 BFGS: 330 16:37:28 -885.183388 44.6711 BFGS: 331 16:37:28 -886.878990 43.8241 BFGS: 332 16:37:28 -888.454056 42.9442 BFGS: 333 16:37:28 -890.022337 41.9981 BFGS: 334 16:37:29 -891.503590 41.0509 BFGS: 335 16:37:29 -892.973208 40.0354 BFGS: 336 16:37:29 -894.381929 39.0300 BFGS: 337 16:37:29 -895.777837 37.9573 BFGS: 338 16:37:29 -897.133457 36.9018 BFGS: 339 16:37:29 -898.477644 35.7798 BFGS: 340 16:37:29 -899.793314 34.6723 BFGS: 341 16:37:29 -901.100275 33.5011 BFGS: 342 16:37:30 -902.350645 32.3638 BFGS: 343 16:37:30 -903.584669 31.1737 BFGS: 344 16:37:30 -904.760707 30.0210 BFGS: 345 16:37:30 -905.934341 28.8043 BFGS: 346 16:37:30 -907.068916 27.6151 BFGS: 347 16:37:30 -908.217416 26.3375 BFGS: 348 16:37:30 -909.334677 25.0909 BFGS: 349 16:37:30 -910.479746 23.7451 BFGS: 350 16:37:31 -911.603986 22.4241 BFGS: 351 16:37:31 -912.680254 21.1080 BFGS: 352 16:37:31 -913.681787 19.9073 BFGS: 353 16:37:31 -914.646774 18.7135 BFGS: 354 16:37:31 -915.552796 17.6332 BFGS: 355 16:37:31 -916.432110 16.5623 BFGS: 356 16:37:31 -917.265389 15.5931 BFGS: 357 16:37:31 -918.077193 14.6305 BFGS: 358 16:37:31 -918.852988 13.7502 BFGS: 359 16:37:31 -919.609814 13.5733 BFGS: 360 16:37:32 -920.336494 13.4089 BFGS: 361 16:37:32 -921.043843 13.1804 BFGS: 362 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11.3871 BFGS: 669 16:37:51 -976.614392 11.3104 BFGS: 670 16:37:51 -976.698554 11.2320 BFGS: 671 16:37:51 -976.778988 11.1542 BFGS: 672 16:37:51 -976.858769 11.0752 BFGS: 673 16:37:51 -976.935210 10.9965 BFGS: 674 16:37:51 -977.010681 10.9168 BFGS: 675 16:37:51 -977.083014 10.8375 BFGS: 676 16:37:51 -977.154216 10.7571 BFGS: 677 16:37:51 -977.222364 10.6772 BFGS: 678 16:37:51 -977.289328 10.5962 BFGS: 679 16:37:52 -977.353234 10.5158 BFGS: 680 16:37:52 -977.415996 10.4343 BFGS: 681 16:37:52 -977.475615 10.3536 BFGS: 682 16:37:52 -977.534227 10.2715 BFGS: 683 16:37:52 -977.589527 10.1906 BFGS: 684 16:37:52 -977.644101 10.1082 BFGS: 685 16:37:52 -977.694996 10.0278 BFGS: 686 16:37:52 -977.745593 9.9446 BFGS: 687 16:37:52 -977.792151 9.8643 BFGS: 688 16:37:52 -977.838785 9.7804 BFGS: 689 16:37:52 -977.881151 9.7005 BFGS: 690 16:37:52 -977.923723 9.6160 BFGS: 691 16:37:52 -977.962195 9.5363 BFGS: 692 16:37:52 -978.000587 9.4520 BFGS: 693 16:37:52 -978.035434 9.3718 BFGS: 694 16:37:52 -978.069766 9.2879 BFGS: 695 16:37:52 -978.101123 9.2075 BFGS: 696 16:37:52 -978.131629 9.1239 BFGS: 697 16:37:52 -978.159628 9.0433 BFGS: 698 16:37:52 -978.186573 8.9597 BFGS: 699 16:37:53 -978.211420 8.8788 BFGS: 700 16:37:53 -978.235178 8.7956 BFGS: 701 16:37:53 -978.257089 8.7145 BFGS: 702 16:37:53 -978.278020 8.6311 BFGS: 703 16:37:53 -978.297344 8.5498 BFGS: 704 16:37:53 -978.315894 8.4657 BFGS: 705 16:37:53 -978.333085 8.3839 BFGS: 706 16:37:53 -978.349811 8.2985 BFGS: 707 16:37:53 -978.365443 8.2158 BFGS: 708 16:37:53 -978.381039 8.1283 BFGS: 709 16:37:53 -978.395807 8.0432 BFGS: 710 16:37:53 -978.411062 7.9537 BFGS: 711 16:37:53 -978.425824 7.8646 BFGS: 712 16:37:53 -978.441481 7.7731 BFGS: 713 16:37:53 -978.457388 7.6744 BFGS: 714 16:37:53 -978.474236 7.5811 BFGS: 715 16:37:53 -978.492724 7.4666 BFGS: 716 16:37:53 -978.511672 7.3671 BFGS: 717 16:37:53 -978.534046 7.2287 BFGS: 718 16:37:53 -978.555780 7.1117 BFGS: 719 16:37:53 -978.581925 6.9442 BFGS: 720 16:37:53 -978.606398 6.7851 BFGS: 721 16:37:53 -978.633916 6.5804 BFGS: 722 16:37:54 -978.658616 6.3733 BFGS: 723 16:37:54 -978.683191 6.1459 BFGS: 724 16:37:54 -978.706566 5.9153 BFGS: 725 16:37:54 -978.737104 5.6501 BFGS: 726 16:37:54 -978.778392 5.3361 BFGS: 727 16:37:54 -978.836996 4.9504 BFGS: 728 16:37:54 -978.921806 4.4888 BFGS: 729 16:37:54 -979.042892 3.9326 BFGS: 730 16:37:54 -979.211286 3.3127 BFGS: 731 16:37:54 -979.446005 3.3035 BFGS: 732 16:37:54 -979.764206 3.5035 BFGS: 733 16:37:54 -980.184367 3.6781 BFGS: 734 16:37:54 -980.719421 3.8215 BFGS: 735 16:37:54 -981.379046 4.7373 BFGS: 736 16:37:54 -982.161158 5.7276 BFGS: 737 16:37:54 -983.061643 6.7058 BFGS: 738 16:37:54 -984.069831 7.6546 BFGS: 739 16:37:54 -985.160508 8.5656 BFGS: 740 16:37:54 -986.302211 9.4197 BFGS: 741 16:37:54 -987.462889 10.2151 BFGS: 742 16:37:54 -988.604120 10.9340 BFGS: 743 16:37:54 -989.647971 11.4954 BFGS: 744 16:37:54 -990.647291 11.9772 BFGS: 745 16:37:55 -991.551300 12.3165 BFGS: 746 16:37:55 -992.411171 12.5967 BFGS: 747 16:37:55 -993.168783 12.8018 BFGS: 748 16:37:55 -993.892947 13.1060 BFGS: 749 16:37:55 -994.511278 13.2980 BFGS: 750 16:37:55 -995.103909 13.5120 BFGS: 751 16:37:55 -995.594098 13.6276 BFGS: 752 16:37:55 -996.060829 13.7834 BFGS: 753 16:37:55 -996.443216 13.8665 BFGS: 754 16:37:55 -996.801168 13.9934 BFGS: 755 16:37:55 -997.096686 14.0675 BFGS: 756 16:37:55 -997.373346 14.1792 BFGS: 757 16:37:55 -997.608447 14.2530 BFGS: 758 16:37:55 -997.828886 14.3575 BFGS: 759 16:37:55 -998.022865 14.4305 BFGS: 760 16:37:55 -998.206329 14.5190 BFGS: 761 16:37:55 -998.372379 14.5808 BFGS: 762 16:37:55 -998.531107 14.6511 BFGS: 763 16:37:55 -998.678341 14.6980 BFGS: 764 16:37:55 -998.820068 14.7445 BFGS: 765 16:37:55 -998.953952 14.7722 BFGS: 766 16:37:55 -999.083813 14.7949 BFGS: 767 16:37:56 -999.208025 14.8020 BFGS: 768 16:37:56 -999.329548 14.7983 BFGS: 769 16:37:56 -999.447041 14.7787 BFGS: 770 16:37:56 -999.562916 14.7497 BFGS: 771 16:37:56 -999.675993 14.7059 BFGS: 772 16:37:56 -999.786420 14.6526 BFGS: 773 16:37:56 -999.894850 14.5868 BFGS: 774 16:37:56 -1000.000757 14.5120 BFGS: 775 16:37:56 -1000.105932 14.4268 BFGS: 776 16:37:56 -1000.209265 14.3332 BFGS: 777 16:37:56 -1000.312745 14.2311 BFGS: 778 16:37:56 -1000.414763 14.1214 BFGS: 779 16:37:56 -1000.517482 14.0053 BFGS: 780 16:37:56 -1000.618927 13.8825 BFGS: 781 16:37:56 -1000.721353 13.7553 BFGS: 782 16:37:56 -1000.822557 13.6226 BFGS: 783 16:37:56 -1000.924789 13.4874 BFGS: 784 16:37:56 -1001.025730 13.3484 BFGS: 785 16:37:56 -1001.127558 13.2090 BFGS: 786 16:37:56 -1001.227877 13.0678 BFGS: 787 16:37:56 -1001.328791 12.9283 BFGS: 788 16:37:56 -1001.427793 12.7877 BFGS: 789 16:37:56 -1001.526960 12.6532 BFGS: 790 16:37:56 -1001.623555 12.5223 BFGS: 791 16:37:57 -1001.719768 12.3973 BFGS: 792 16:37:57 -1001.812305 12.2799 BFGS: 793 16:37:57 -1001.903879 12.1695 BFGS: 794 16:37:57 -1001.989733 12.0707 BFGS: 795 16:37:57 -1002.074155 11.9712 BFGS: 796 16:37:57 -1002.146964 11.8825 BFGS: 797 16:37:57 -1002.209695 11.7297 BFGS: 798 16:37:57 -1002.258451 11.6280 BFGS: 799 16:37:57 -1002.301877 11.4728 BFGS: 800 16:37:57 -1002.342755 11.3577 BFGS: 801 16:37:57 -1002.382083 11.2155 BFGS: 802 16:37:57 -1002.420446 11.0962 BFGS: 803 16:37:57 -1002.458831 10.9523 BFGS: 804 16:37:57 -1002.498017 10.8188 BFGS: 805 16:37:57 -1002.539067 10.6657 BFGS: 806 16:37:57 -1002.582719 10.5140 BFGS: 807 16:37:57 -1002.629686 10.3444 BFGS: 808 16:37:57 -1002.680401 10.1701 BFGS: 809 16:37:57 -1002.735121 9.9796 BFGS: 810 16:37:57 -1002.793951 9.7809 BFGS: 811 16:37:57 -1002.856788 9.5680 BFGS: 812 16:37:57 -1002.923487 9.3457 BFGS: 813 16:37:57 -1002.993728 9.1112 BFGS: 814 16:37:57 -1003.067208 8.8676 BFGS: 815 16:37:57 -1003.143500 8.6141 BFGS: 816 16:37:58 -1003.222222 8.3526 BFGS: 817 16:37:58 -1003.302914 8.0834 BFGS: 818 16:37:58 -1003.385166 7.8080 BFGS: 819 16:37:58 -1003.468532 7.5269 BFGS: 820 16:37:58 -1003.552612 7.2413 BFGS: 821 16:37:58 -1003.636995 6.9518 BFGS: 822 16:37:58 -1003.721313 6.6594 BFGS: 823 16:37:58 -1003.805201 6.3889 BFGS: 824 16:37:58 -1003.888330 6.2013 BFGS: 825 16:37:58 -1003.970381 6.0031 BFGS: 826 16:37:58 -1004.051067 5.7953 BFGS: 827 16:37:58 -1004.130111 5.5785 BFGS: 828 16:37:58 -1004.207263 5.3537 BFGS: 829 16:37:58 -1004.282284 5.1214 BFGS: 830 16:37:58 -1004.354954 4.8824 BFGS: 831 16:37:58 -1004.425066 4.6372 BFGS: 832 16:37:58 -1004.492426 4.3863 BFGS: 833 16:37:58 -1004.556851 4.1303 BFGS: 834 16:37:58 -1004.618170 3.8696 BFGS: 835 16:37:58 -1004.676219 3.6045 BFGS: 836 16:37:58 -1004.730847 3.3355 BFGS: 837 16:37:58 -1004.781906 3.0629 BFGS: 838 16:37:58 -1004.829261 2.7871 BFGS: 839 16:37:58 -1004.872780 2.5083 BFGS: 840 16:37:59 -1004.912344 2.2269 BFGS: 841 16:37:59 -1004.947835 1.9431 BFGS: 842 16:37:59 -1004.979148 1.6574 BFGS: 843 16:37:59 -1005.006184 1.4651 BFGS: 844 16:37:59 -1005.028857 1.3063 BFGS: 845 16:37:59 -1005.047093 1.1349 BFGS: 846 16:37:59 -1005.060840 0.9484 BFGS: 847 16:37:59 -1005.070093 0.7420 BFGS: 848 16:37:59 -1005.074991 0.5026 BFGS: 849 16:37:59 -1005.076465 0.4672 BFGS: 850 16:37:59 -1005.078906 0.4013 BFGS: 851 16:37:59 -1005.081155 0.2433 BFGS: 852 16:37:59 -1005.082193 0.1598 BFGS: 853 16:37:59 -1005.082441 0.1146 BFGS: 854 16:37:59 -1005.082566 0.0857 BFGS: 855 16:37:59 -1005.082676 0.0716 BFGS: 856 16:37:59 -1005.082879 0.0512 BFGS: 857 16:37:59 -1005.082919 0.0397 BFGS: 858 16:37:59 -1005.082941 0.0238 BFGS: 859 16:37:59 -1005.082949 0.0166 BFGS: 860 16:37:59 -1005.082954 0.0107 BFGS: 861 16:37:59 -1005.082957 0.0069 BFGS: 862 16:37:59 -1005.082958 0.0043 BFGS: 863 16:37:59 -1005.082958 0.0035 BFGS: 864 16:38:00 -1005.082958 0.0023 BFGS: 865 16:38:00 -1005.082958 0.0016 BFGS: 866 16:38:00 -1005.082958 0.0011 BFGS: 867 16:38:00 -1005.082959 0.0007 BFGS: 868 16:38:00 -1005.082959 0.0006 BFGS: 869 16:38:00 -1005.082959 0.0005 BFGS: 870 16:38:00 -1005.082959 0.0003 BFGS: 871 16:38:00 -1005.082959 0.0002 BFGS: 872 16:38:00 -1005.082959 0.0001 BFGS: 873 16:38:00 -1005.082959 0.0001 BFGS: 874 16:38:00 -1005.082959 0.0000 BFGS: 875 16:38:00 -1005.082959 0.0000 BFGS: 876 16:38:00 -1005.082959 0.0000 BFGS: 877 16:38:00 -1005.082959 0.0000 BFGS: 878 16:38:00 -1005.082959 0.0000 BFGS: 879 16:38:00 -1005.082959 0.0000 BFGS: 880 16:38:00 -1005.082959 0.0000 BFGS: 881 16:38:00 -1005.082959 0.0000 BFGS: 882 16:38:00 -1005.082959 0.0000 BFGS: 883 16:38:00 -1005.082959 0.0000 BFGS: 884 16:38:00 -1005.082959 0.0000 BFGS: 885 16:38:00 -1005.082959 0.0000 BFGS: 886 16:38:00 -1005.082959 0.0000 BFGS: 887 16:38:01 -1005.082959 0.0000 BFGS: 888 16:38:01 -1005.082959 0.0000 BFGS: 889 16:38:01 -1005.082959 0.0000 BFGS: 890 16:38:01 -1005.082959 0.0000 BFGS: 891 16:38:01 -1005.082959 0.0000 BFGS: 892 16:38:01 -1005.082959 0.0000 BFGS: 893 16:38:01 -1005.082959 0.0000 BFGS: 894 16:38:01 -1005.082959 0.0000 BFGS: 895 16:38:01 -1005.082959 0.0000 BFGS: 896 16:38:01 -1005.082959 0.0000 BFGS: 897 16:38:01 -1005.082959 0.0000 BFGS: 898 16:38:01 -1005.082959 0.0000 BFGS: 899 16:38:01 -1005.082959 0.0000 BFGS: 900 16:38:01 -1005.082959 0.0000 BFGS: 901 16:38:01 -1005.082959 0.0000 BFGS: 902 16:38:01 -1005.082959 0.0000 BFGS: 903 16:38:01 -1005.082959 0.0000 BFGS: 904 16:38:01 -1005.082959 0.0000 BFGS: 905 16:38:01 -1005.082959 0.0000 BFGS: 906 16:38:01 -1005.082959 0.0000 BFGS: 907 16:38:01 -1005.082959 0.0000 BFGS: 908 16:38:01 -1005.082959 0.0000 BFGS: 909 16:38:01 -1005.082959 0.0000 BFGS: 910 16:38:02 -1005.082959 0.0000 BFGS: 911 16:38:02 -1005.082959 0.0000 BFGS: 912 16:38:02 -1005.082959 0.0000 BFGS: 913 16:38:02 -1005.082959 0.0000 BFGS: 914 16:38:02 -1005.082959 0.0000 BFGS: 915 16:38:02 -1005.082959 0.0000 BFGS: 916 16:38:02 -1005.082959 0.0000 BFGS: 917 16:38:02 -1005.082959 0.0000 BFGS: 918 16:38:02 -1005.082959 0.0000 BFGS: 919 16:38:02 -1005.082959 0.0000 BFGS: 920 16:38:02 -1005.082959 0.0000 BFGS: 921 16:38:02 -1005.082959 0.0000 BFGS: 922 16:38:02 -1005.082959 0.0000 Minimization converged after 922 steps. Maximum force component: 1.5482897841416488e-08 eV/Angstrom Maximum stress component: 3.6258366924301643e-10 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 = [[6.66666667e-01 9.79166667e-01 4.16666667e-02] [3.33333333e-01 2.08333333e-02 9.58333333e-01] [3.33333333e-01 8.95833333e-01 2.08333333e-01] [6.66666667e-01 1.04166667e-01 7.91666667e-01] [3.33333333e-01 5.20833333e-01 9.58333333e-01] [6.66666667e-01 4.79166667e-01 4.16666667e-02] [6.66666667e-01 7.29166667e-01 5.41666667e-01] [3.33333333e-01 2.70833333e-01 4.58333333e-01] [1.00000000e+00 8.12500000e-01 3.75000000e-01] [3.41882078e-12 1.87500000e-01 6.25000000e-01] [2.79554158e-13 4.37500000e-01 1.25000000e-01] [1.00000000e+00 5.62500000e-01 8.75000000e-01] [6.66666667e-01 3.54166667e-01 2.91666667e-01] [3.33333333e-01 6.45833333e-01 7.08333333e-01] [3.33333333e-01 3.95833333e-01 2.08333333e-01] [6.66666667e-01 6.04166667e-01 7.91666667e-01] [1.00000000e+00 3.12500000e-01 3.75000000e-01] [3.81472631e-12 6.87500000e-01 6.25000000e-01] [4.57411886e-14 9.37500000e-01 1.25000000e-01] [1.00000000e+00 6.25000000e-02 8.75000000e-01] [3.33333333e-01 1.45833333e-01 7.08333333e-01] [6.66666667e-01 8.54166667e-01 2.91666667e-01] [3.33333333e-01 7.70833333e-01 4.58333333e-01] [6.66666667e-01 2.29166667e-01 5.41666667e-01]] cellpar = Cell([[2.233765715504075, -4.746758505961935, 1.6715508752608546], [2.6395511596648817, 3.1968306174327052, 0.36904072733393345], [-3.730675762186427, -0.37934419765932226, 6.499106501749957]]) forces = [[-2.17147465e-09 8.58214775e-11 -1.42485199e-09] [ 2.17147465e-09 -8.58214775e-11 1.42485199e-09] [ 1.82142945e-09 3.70681292e-10 2.67952250e-09] [-1.82142945e-09 -3.70681292e-10 -2.67952250e-09] [-1.68192723e-09 -1.59425879e-09 -1.66934208e-09] [ 1.68192723e-09 1.59425879e-09 1.66934208e-09] [-1.54828978e-08 6.88024571e-09 7.56418610e-09] [ 1.54828978e-08 -6.88024571e-09 -7.56418610e-09] [ 6.14158002e-09 4.49392940e-10 7.44619113e-09] [-6.14158002e-09 -4.49392940e-10 -7.44619113e-09] [-1.36592588e-09 5.61185666e-10 -7.26642543e-09] [ 1.36592588e-09 -5.61185666e-10 7.26642543e-09] [-2.83519784e-09 -2.64241467e-09 1.59782935e-09] [ 2.83519784e-09 2.64241467e-09 -1.59782935e-09] [-2.34936643e-09 2.45093339e-10 6.25937420e-09] [ 2.34936643e-09 -2.45093339e-10 -6.25937420e-09] [ 2.57196399e-09 1.26021096e-09 3.38564224e-09] [-2.57196399e-09 -1.26021096e-09 -3.38564224e-09] [-7.27148539e-10 5.03394390e-09 -1.06872342e-09] [ 7.27148539e-10 -5.03394390e-09 1.06872342e-09] [-2.65898824e-09 1.67983045e-09 -1.25379590e-09] [ 2.65898824e-09 -1.67983045e-09 1.25379590e-09] [-2.80575077e-09 3.75305209e-09 4.73141630e-09] [ 2.80575077e-09 -3.75305209e-09 -4.73141630e-09]] stress = [-1.06003083e-10 9.89661412e-11 3.62583669e-10 6.15047507e-11 -6.66307263e-11 -4.40318897e-12] energy per atom = -41.87845660611925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_aP24_2_12i, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.