element(s): ['O', 'P'] AFLOW prototype label: A5B2_oP28_62_3cd_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.66', '0.51137681', '0.7589648', '0.27569032', '0.49542795', '0.36121242', '0.83757644', '0.54014415', '0.40676747', '0.24617836', '0.70973491', '0.39580675', '0.34710765', '0.14280712', '0.99862541', '0.71912079'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0.27569032 0.25 0.49542795] [0.36121242 0.25 0.83757644] [0.54014415 0.25 0.40676747] [0.14280712 0.99862541 0.71912079] [0.24617836 0.25 0.70973491] [0.39580675 0.25 0.34710765]] spacegroup = 62 cell = [[9.66, 0, 0], [0, 4.9399, 0], [0, 0, 7.3316]] ========================================= Step Time Energy fmax BFGS: 0 18:13:30 -32.529346 218.4088 BFGS: 1 18:13:32 -109.767156 78.1802 BFGS: 2 18:13:32 -145.185599 80.9856 BFGS: 3 18:13:32 -153.756836 107.1968 BFGS: 4 18:13:33 -174.117666 75.5428 BFGS: 5 18:13:33 -185.684437 63.5894 BFGS: 6 18:13:33 -196.520149 51.8461 BFGS: 7 18:13:33 -202.547715 38.2640 BFGS: 8 18:13:34 -207.808625 29.5110 BFGS: 9 18:13:34 -211.809983 20.0079 BFGS: 10 18:13:34 -214.406356 15.5146 BFGS: 11 18:13:35 -216.232390 11.9625 BFGS: 12 18:13:35 -217.627020 10.1247 BFGS: 13 18:13:36 -218.788566 9.0746 BFGS: 14 18:13:36 -219.818717 8.1591 BFGS: 15 18:13:36 -220.772035 7.3679 BFGS: 16 18:13:36 -221.680717 6.6859 BFGS: 17 18:13:37 -222.562029 6.7576 BFGS: 18 18:13:37 -223.427863 6.8581 BFGS: 19 18:13:37 -224.286302 6.9649 BFGS: 20 18:13:38 -225.141163 7.0765 BFGS: 21 18:13:38 -225.995426 7.1933 BFGS: 22 18:13:38 -226.848576 7.3227 BFGS: 23 18:13:38 -227.685764 7.4620 BFGS: 24 18:13:39 -228.575732 7.5526 BFGS: 25 18:13:40 -229.629368 7.5880 BFGS: 26 18:13:41 -230.771717 7.5523 BFGS: 27 18:13:41 -231.798819 7.6612 BFGS: 28 18:13:41 -232.881075 7.7725 BFGS: 29 18:13:41 -234.000526 7.9087 BFGS: 30 18:13:41 -235.162471 8.0471 BFGS: 31 18:13:41 -236.370264 8.2007 BFGS: 32 18:13:41 -237.628475 8.3653 BFGS: 33 18:13:41 -238.941208 8.5754 BFGS: 34 18:13:41 -240.306090 8.7608 BFGS: 35 18:13:42 -241.728042 8.9605 BFGS: 36 18:13:42 -243.212009 9.1707 BFGS: 37 18:13:42 -244.760604 9.3919 BFGS: 38 18:13:42 -246.377239 9.6231 BFGS: 39 18:13:42 -248.065856 9.8637 BFGS: 40 18:13:42 -249.832907 10.1172 BFGS: 41 18:13:42 -251.683895 10.3793 BFGS: 42 18:13:42 -253.622157 10.6438 BFGS: 43 18:13:42 -255.660361 10.9168 BFGS: 44 18:13:42 -257.811051 11.1966 BFGS: 45 18:13:42 -260.090987 11.4880 BFGS: 46 18:13:43 -262.521319 11.7883 BFGS: 47 18:13:43 -265.117349 12.0964 BFGS: 48 18:13:44 -267.901433 12.4127 BFGS: 49 18:13:44 -270.891737 12.7307 BFGS: 50 18:13:45 -274.098600 13.0399 BFGS: 51 18:13:46 -277.502578 13.3086 BFGS: 52 18:13:46 -281.041249 13.5036 BFGS: 53 18:13:47 -284.530235 13.5305 BFGS: 54 18:13:48 -287.649176 13.3747 BFGS: 55 18:13:48 -290.170602 13.1140 BFGS: 56 18:13:48 -292.234716 12.8699 BFGS: 57 18:13:49 -294.053979 12.6610 BFGS: 58 18:13:49 -295.756960 12.4915 BFGS: 59 18:13:49 -297.404157 12.3485 BFGS: 60 18:13:49 -299.024187 12.2276 BFGS: 61 18:13:49 -300.634393 12.1213 BFGS: 62 18:13:49 -302.240946 12.0224 BFGS: 63 18:13:50 -303.848562 11.9069 BFGS: 64 18:13:51 -305.458474 11.7905 BFGS: 65 18:13:51 -307.070224 11.6601 BFGS: 66 18:13:52 -308.686063 11.5195 BFGS: 67 18:13:52 -310.306407 11.3692 BFGS: 68 18:13:53 -311.932130 11.2072 BFGS: 69 18:13:55 -313.563634 11.0345 BFGS: 70 18:13:56 -315.201782 10.8851 BFGS: 71 18:13:57 -316.872139 11.0063 BFGS: 72 18:13:57 -318.441349 11.1834 BFGS: 73 18:13:57 -320.096026 11.2683 BFGS: 74 18:13:58 -321.848695 11.4091 BFGS: 75 18:13:59 -323.551601 11.5451 BFGS: 76 18:14:00 -325.304616 11.7103 BFGS: 77 18:14:00 -327.096623 11.8602 BFGS: 78 18:14:00 -328.924310 12.0397 BFGS: 79 18:14:01 -330.791523 12.2138 BFGS: 80 18:14:02 -332.698467 12.3958 BFGS: 81 18:14:02 -334.649048 12.5965 BFGS: 82 18:14:03 -336.651741 12.8041 BFGS: 83 18:14:03 -338.706330 13.0306 BFGS: 84 18:14:04 -340.818141 13.2729 BFGS: 85 18:14:04 -342.991776 13.5325 BFGS: 86 18:14:04 -345.226902 13.8067 BFGS: 87 18:14:05 -347.521117 14.0942 BFGS: 88 18:14:05 -349.870468 14.3920 BFGS: 89 18:14:06 -352.270030 14.6974 BFGS: 90 18:14:07 -354.714955 15.0083 BFGS: 91 18:14:08 -357.200711 15.3269 BFGS: 92 18:14:08 -359.722391 15.6505 BFGS: 93 18:14:08 -362.281243 15.9692 BFGS: 94 18:14:09 -364.881661 16.3065 BFGS: 95 18:14:10 -367.531572 16.6384 BFGS: 96 18:14:10 -370.267325 16.9869 BFGS: 97 18:14:11 -373.147304 17.3665 BFGS: 98 18:14:12 -376.251865 17.7753 BFGS: 99 18:14:12 -379.664588 18.2281 BFGS: 100 18:14:13 -383.440646 18.6999 BFGS: 101 18:14:13 -387.605957 19.1900 BFGS: 102 18:14:14 -392.110469 19.6650 BFGS: 103 18:14:15 -396.448624 20.0528 BFGS: 104 18:14:15 -401.003828 20.3226 BFGS: 105 18:14:16 -405.999231 20.4610 BFGS: 106 18:14:16 -411.335372 20.2760 BFGS: 107 18:14:17 -415.293278 20.0598 BFGS: 108 18:14:17 -418.691122 19.7148 BFGS: 109 18:14:18 -421.383000 19.5966 BFGS: 110 18:14:19 -423.953546 19.4109 BFGS: 111 18:14:20 -426.276017 19.3053 BFGS: 112 18:14:21 -428.490577 19.1662 BFGS: 113 18:14:21 -430.569595 19.0449 BFGS: 114 18:14:21 -432.560159 18.9166 BFGS: 115 18:14:22 -434.469908 18.7972 BFGS: 116 18:14:23 -436.323729 18.6813 BFGS: 117 18:14:24 -438.133661 18.5743 BFGS: 118 18:14:24 -439.915765 18.4743 BFGS: 119 18:14:25 -441.680714 18.3815 BFGS: 120 18:14:26 -443.440036 18.3008 BFGS: 121 18:14:27 -445.196334 18.2180 BFGS: 122 18:14:27 -446.945037 18.1800 BFGS: 123 18:14:28 -448.719455 18.1597 BFGS: 124 18:14:28 -450.507524 18.1736 BFGS: 125 18:14:29 -452.351880 18.1937 BFGS: 126 18:14:29 -454.225587 18.2517 BFGS: 127 18:14:30 -456.191684 18.3014 BFGS: 128 18:14:30 -458.208321 18.2719 BFGS: 129 18:14:31 -460.219560 18.2458 BFGS: 130 18:14:32 -462.323301 18.2492 BFGS: 131 18:14:33 -464.555241 18.2802 BFGS: 132 18:14:33 -466.898580 18.3568 BFGS: 133 18:14:33 -469.342209 18.4606 BFGS: 134 18:14:34 -471.881448 18.5855 BFGS: 135 18:14:34 -474.515097 18.7236 BFGS: 136 18:14:34 -477.238050 18.8637 BFGS: 137 18:14:34 -480.050258 19.0054 BFGS: 138 18:14:35 -482.949957 19.1433 BFGS: 139 18:14:36 -485.873143 19.2699 BFGS: 140 18:14:36 -488.764977 19.3819 BFGS: 141 18:14:37 -491.630691 19.4804 BFGS: 142 18:14:38 -494.469365 19.5634 BFGS: 143 18:14:38 -497.282046 19.6202 BFGS: 144 18:14:39 -500.060173 19.6606 BFGS: 145 18:14:40 -502.811968 19.6920 BFGS: 146 18:14:41 -505.544872 19.7073 BFGS: 147 18:14:41 -508.259201 19.7058 BFGS: 148 18:14:42 -510.958721 19.6991 BFGS: 149 18:14:43 -513.659641 19.6733 BFGS: 150 18:14:43 -516.351688 19.6398 BFGS: 151 18:14:45 -519.050937 19.6053 BFGS: 152 18:14:45 -521.773107 19.5538 BFGS: 153 18:14:46 -524.501011 19.4944 BFGS: 154 18:14:46 -527.245607 19.4291 BFGS: 155 18:14:47 -530.011952 19.3472 BFGS: 156 18:14:48 -532.799873 19.2644 BFGS: 157 18:14:49 -535.613207 19.1752 BFGS: 158 18:14:49 -538.475794 19.0751 BFGS: 159 18:14:49 -541.370018 18.9620 BFGS: 160 18:14:51 -544.314338 18.8451 BFGS: 161 18:14:51 -547.324609 18.7133 BFGS: 162 18:14:52 -550.412283 18.6384 BFGS: 163 18:14:52 -553.583496 18.8553 BFGS: 164 18:14:52 -556.771877 19.0758 BFGS: 165 18:14:53 -559.974733 19.2916 BFGS: 166 18:14:54 -563.215684 19.5100 BFGS: 167 18:14:54 -566.505051 19.7322 BFGS: 168 18:14:55 -569.877275 19.9683 BFGS: 169 18:14:55 -573.364452 20.2145 BFGS: 170 18:14:56 -576.998061 20.4746 BFGS: 171 18:14:56 -580.818759 20.7222 BFGS: 172 18:14:57 -584.822111 20.9650 BFGS: 173 18:14:57 -589.035784 21.2034 BFGS: 174 18:14:58 -593.456738 21.4303 BFGS: 175 18:14:58 -598.065941 21.6404 BFGS: 176 18:14:59 -602.824143 21.8341 BFGS: 177 18:15:00 -607.649234 21.9705 BFGS: 178 18:15:01 -612.389007 22.0581 BFGS: 179 18:15:01 -616.897535 22.0909 BFGS: 180 18:15:01 -621.215761 21.9912 BFGS: 181 18:15:01 -625.282248 21.7429 BFGS: 182 18:15:02 -629.334123 21.4566 BFGS: 183 18:15:02 -633.055066 21.0900 BFGS: 184 18:15:02 -636.888925 20.7579 BFGS: 185 18:15:02 -640.468244 20.3935 BFGS: 186 18:15:03 -643.968825 20.0611 BFGS: 187 18:15:03 -647.324424 19.7360 BFGS: 188 18:15:04 -650.559928 19.4438 BFGS: 189 18:15:05 -653.680460 19.1304 BFGS: 190 18:15:06 -656.689787 18.8264 BFGS: 191 18:15:06 -659.596860 18.6290 BFGS: 192 18:15:07 -662.419119 18.6749 BFGS: 193 18:15:08 -665.160603 18.7241 BFGS: 194 18:15:08 -667.844306 18.7727 BFGS: 195 18:15:09 -670.482907 18.8277 BFGS: 196 18:15:09 -673.095078 18.9037 BFGS: 197 18:15:10 -675.690292 18.9763 BFGS: 198 18:15:10 -678.285092 19.0642 BFGS: 199 18:15:11 -680.899803 19.1738 BFGS: 200 18:15:11 -683.523208 19.2705 BFGS: 201 18:15:12 -686.231831 19.4567 BFGS: 202 18:15:12 -688.966175 19.6276 BFGS: 203 18:15:12 -691.806713 19.9150 BFGS: 204 18:15:13 -694.667673 20.1613 BFGS: 205 18:15:13 -697.662212 20.5521 BFGS: 206 18:15:13 -700.665243 20.8180 BFGS: 207 18:15:14 -703.887292 21.3364 BFGS: 208 18:15:14 -706.937257 21.5992 BFGS: 209 18:15:15 -709.351518 21.2640 BFGS: 210 18:15:15 -712.765052 21.6861 BFGS: 211 18:15:15 -716.406652 22.1903 BFGS: 212 18:15:16 -720.213393 22.7047 BFGS: 213 18:15:16 -724.210608 23.2753 BFGS: 214 18:15:17 -728.364282 23.8456 BFGS: 215 18:15:17 -732.720451 24.4633 BFGS: 216 18:15:18 -737.217863 25.0811 BFGS: 217 18:15:19 -741.926171 25.7302 BFGS: 218 18:15:19 -746.722993 26.3473 BFGS: 219 18:15:20 -751.432252 26.9302 BFGS: 220 18:15:20 -756.337615 27.4599 BFGS: 221 18:15:21 -760.996076 27.8838 BFGS: 222 18:15:21 -766.564295 28.5266 BFGS: 223 18:15:22 -772.142470 29.0994 BFGS: 224 18:15:22 -777.408289 29.5184 BFGS: 225 18:15:23 -782.308701 29.7721 BFGS: 226 18:15:24 -786.839443 29.8558 BFGS: 227 18:15:24 -791.135503 30.2836 BFGS: 228 18:15:25 -795.251440 30.7509 BFGS: 229 18:15:26 -799.227275 31.1690 BFGS: 230 18:15:26 -802.969156 31.5936 BFGS: 231 18:15:27 -806.426126 31.9668 BFGS: 232 18:15:28 -809.770541 32.4005 BFGS: 233 18:15:28 -812.893490 32.7870 BFGS: 234 18:15:28 -816.000534 33.2333 BFGS: 235 18:15:29 -818.955777 33.6223 BFGS: 236 18:15:30 -821.949565 34.0605 BFGS: 237 18:15:31 -824.846007 34.4390 BFGS: 238 18:15:32 -827.779194 34.8237 BFGS: 239 18:15:33 -830.691575 35.1874 BFGS: 240 18:15:34 -833.607736 35.4945 BFGS: 241 18:15:34 -836.542950 35.7519 BFGS: 242 18:15:34 -839.513400 35.9671 BFGS: 243 18:15:35 -842.535019 36.1405 BFGS: 244 18:15:35 -845.618511 36.2518 BFGS: 245 18:15:36 -848.769300 36.2961 BFGS: 246 18:15:36 -852.009056 36.3084 BFGS: 247 18:15:37 -855.325696 36.2153 BFGS: 248 18:15:37 -858.746449 36.0487 BFGS: 249 18:15:37 -862.276645 35.7736 BFGS: 250 18:15:38 -865.921845 35.4139 BFGS: 251 18:15:38 -869.672854 34.9294 BFGS: 252 18:15:38 -873.515612 34.3097 BFGS: 253 18:15:39 -877.289631 33.5449 BFGS: 254 18:15:40 -880.889214 32.7087 BFGS: 255 18:15:40 -884.205781 31.7562 BFGS: 256 18:15:41 -887.413092 30.7405 BFGS: 257 18:15:41 -890.255025 29.5707 BFGS: 258 18:15:41 -893.152315 28.3806 BFGS: 259 18:15:42 -895.505262 27.0064 BFGS: 260 18:15:42 -897.967066 25.6132 BFGS: 261 18:15:43 -899.985483 23.9968 BFGS: 262 18:15:43 -901.894567 23.3235 BFGS: 263 18:15:44 -903.514273 23.9290 BFGS: 264 18:15:44 -904.960485 24.5382 BFGS: 265 18:15:45 -906.178567 25.0200 BFGS: 266 18:15:45 -907.257168 25.5974 BFGS: 267 18:15:45 -908.170338 25.9577 BFGS: 268 18:15:46 -909.031855 26.4923 BFGS: 269 18:15:46 -909.785900 26.7465 BFGS: 270 18:15:47 -910.551447 27.1609 BFGS: 271 18:15:47 -911.274291 27.4198 BFGS: 272 18:15:48 -912.019753 27.7066 BFGS: 273 18:15:48 -912.768880 27.9068 BFGS: 274 18:15:49 -913.544824 28.1128 BFGS: 275 18:15:50 -914.332115 28.2356 BFGS: 276 18:15:51 -915.148281 28.6372 BFGS: 277 18:15:52 -915.974561 29.4823 BFGS: 278 18:15:52 -916.829332 30.3832 BFGS: 279 18:15:53 -917.695827 31.1475 BFGS: 280 18:15:54 -918.588259 31.9070 BFGS: 281 18:15:54 -919.497910 32.5361 BFGS: 282 18:15:55 -920.431137 33.1239 BFGS: 283 18:15:56 -921.387151 33.5759 BFGS: 284 18:15:57 -922.365082 33.9552 BFGS: 285 18:15:57 -923.375229 34.1560 BFGS: 286 18:15:57 -924.410773 34.3168 BFGS: 287 18:15:58 -925.496911 34.2361 BFGS: 288 18:15:59 -926.611035 34.1981 BFGS: 289 18:16:00 -927.814223 33.8497 BFGS: 290 18:16:00 -929.052946 33.6453 BFGS: 291 18:16:01 -930.412626 33.2030 BFGS: 292 18:16:02 -931.846285 32.8909 BFGS: 293 18:16:02 -933.403677 32.5212 BFGS: 294 18:16:03 -935.049906 32.2690 BFGS: 295 18:16:04 -936.778059 32.0611 BFGS: 296 18:16:04 -938.532918 31.9026 BFGS: 297 18:16:05 -940.431225 31.7095 BFGS: 298 18:16:06 -942.442509 31.6066 BFGS: 299 18:16:06 -944.863144 31.2393 BFGS: 300 18:16:07 -947.405704 30.4030 BFGS: 301 18:16:07 -950.205037 30.5986 BFGS: 302 18:16:08 -953.114562 30.4932 BFGS: 303 18:16:08 -955.983357 30.0234 BFGS: 304 18:16:09 -958.942749 29.1749 BFGS: 305 18:16:09 -961.594667 27.0318 BFGS: 306 18:16:09 -964.408502 22.5063 BFGS: 307 18:16:10 -965.986262 18.2946 BFGS: 308 18:16:10 -967.552339 14.2458 BFGS: 309 18:16:11 -968.851377 11.7644 BFGS: 310 18:16:12 -969.904760 11.4612 BFGS: 311 18:16:12 -970.724653 11.0989 BFGS: 312 18:16:13 -971.406822 11.3580 BFGS: 313 18:16:14 -971.961862 11.3348 BFGS: 314 18:16:14 -972.421892 11.3562 BFGS: 315 18:16:15 -972.801854 11.3288 BFGS: 316 18:16:15 -973.120262 11.3406 BFGS: 317 18:16:16 -973.396414 11.3638 BFGS: 318 18:16:16 -973.652262 11.4292 BFGS: 319 18:16:17 -973.925962 11.5422 BFGS: 320 18:16:17 -974.276337 11.7201 BFGS: 321 18:16:18 -974.745133 11.9265 BFGS: 322 18:16:18 -975.259605 12.0469 BFGS: 323 18:16:19 -975.837452 12.1342 BFGS: 324 18:16:20 -976.222525 12.1429 BFGS: 325 18:16:21 -976.630053 11.9053 BFGS: 326 18:16:22 -977.172068 10.9550 BFGS: 327 18:16:22 -977.984908 8.2373 BFGS: 328 18:16:23 -978.788336 6.6112 BFGS: 329 18:16:23 -979.527539 5.8230 BFGS: 330 18:16:24 -980.040851 5.2716 BFGS: 331 18:16:24 -980.459532 4.4277 BFGS: 332 18:16:25 -980.803085 3.4033 BFGS: 333 18:16:25 -981.060820 2.4814 BFGS: 334 18:16:25 -981.187523 1.7872 BFGS: 335 18:16:26 -981.227024 1.6986 BFGS: 336 18:16:26 -981.290882 1.5974 BFGS: 337 18:16:27 -981.318443 1.5749 BFGS: 338 18:16:27 -981.346257 1.7092 BFGS: 339 18:16:28 -981.362610 1.6621 BFGS: 340 18:16:28 -981.388986 1.3625 BFGS: 341 18:16:28 -981.405543 1.4420 BFGS: 342 18:16:29 -981.420891 1.6997 BFGS: 343 18:16:29 -981.432444 1.8368 BFGS: 344 18:16:30 -981.454496 2.0002 BFGS: 345 18:16:30 -981.488133 2.3552 BFGS: 346 18:16:31 -981.552942 3.4109 BFGS: 347 18:16:31 -981.641826 4.4381 BFGS: 348 18:16:32 -981.729323 5.0418 BFGS: 349 18:16:33 -981.820293 5.4574 BFGS: 350 18:16:33 -981.916679 5.8783 BFGS: 351 18:16:34 -982.020240 6.3425 BFGS: 352 18:16:34 -982.214073 6.7505 BFGS: 353 18:16:34 -982.492437 7.6955 BFGS: 354 18:16:35 -982.778857 9.8224 BFGS: 355 18:16:35 -983.067832 13.4253 BFGS: 356 18:16:35 -983.371459 17.5656 BFGS: 357 18:16:36 -983.738906 21.9003 BFGS: 358 18:16:36 -984.219037 26.1745 BFGS: 359 18:16:37 -984.846533 30.2072 BFGS: 360 18:16:37 -985.660238 33.7700 BFGS: 361 18:16:37 -986.694289 36.6472 BFGS: 362 18:16:38 -988.003020 38.5799 BFGS: 363 18:16:38 -989.657216 39.3246 BFGS: 364 18:16:39 -991.762197 38.5332 BFGS: 365 18:16:39 -994.485698 35.8495 BFGS: 366 18:16:39 -997.471443 31.7008 BFGS: 367 18:16:40 -1000.507843 27.0424 BFGS: 368 18:16:40 -1003.440752 24.0959 BFGS: 369 18:16:41 -1006.258356 23.4946 BFGS: 370 18:16:41 -1009.053006 22.7132 BFGS: 371 18:16:42 -1011.903935 21.7408 BFGS: 372 18:16:42 -1014.999538 20.3217 BFGS: 373 18:16:43 -1018.329925 18.2459 BFGS: 374 18:16:43 -1022.304423 13.7539 BFGS: 375 18:16:43 -1024.411525 8.5441 BFGS: 376 18:16:44 -1024.969716 6.6701 BFGS: 377 18:16:44 -1025.188433 6.6798 BFGS: 378 18:16:45 -1025.371320 5.8631 BFGS: 379 18:16:45 -1025.472920 5.5901 BFGS: 380 18:16:46 -1025.619149 5.9697 BFGS: 381 18:16:46 -1025.777851 6.3255 BFGS: 382 18:16:46 -1025.918917 6.2091 BFGS: 383 18:16:47 -1026.123426 4.8018 BFGS: 384 18:16:47 -1026.306644 3.1915 BFGS: 385 18:16:48 -1026.412327 1.9239 BFGS: 386 18:16:48 -1026.453484 1.3342 BFGS: 387 18:16:49 -1026.467434 1.1253 BFGS: 388 18:16:49 -1026.481588 0.6521 BFGS: 389 18:16:50 -1026.494081 0.6690 BFGS: 390 18:16:50 -1026.508554 0.8505 BFGS: 391 18:16:51 -1026.523607 1.1515 BFGS: 392 18:16:51 -1026.539085 1.1118 BFGS: 393 18:16:52 -1026.556436 1.2194 BFGS: 394 18:16:52 -1026.576784 1.3732 BFGS: 395 18:16:53 -1026.605937 1.5243 BFGS: 396 18:16:53 -1026.632638 2.0934 BFGS: 397 18:16:54 -1026.650673 2.4583 BFGS: 398 18:16:54 -1026.666148 2.5600 BFGS: 399 18:16:55 -1026.673335 2.7264 BFGS: 400 18:16:55 -1026.677190 2.9084 BFGS: 401 18:16:56 -1026.682943 3.4426 BFGS: 402 18:16:56 -1026.684450 3.7358 BFGS: 403 18:16:57 -1026.686041 4.0367 BFGS: 404 18:16:57 -1026.688969 4.3613 BFGS: 405 18:16:57 -1026.695441 4.8970 BFGS: 406 18:16:58 -1026.703707 5.4093 BFGS: 407 18:16:58 -1026.720997 6.0173 BFGS: 408 18:16:58 -1026.745669 6.5534 BFGS: 409 18:16:59 -1026.782027 7.1619 BFGS: 410 18:16:59 -1026.832734 7.7454 BFGS: 411 18:16:59 -1026.901603 8.3513 BFGS: 412 18:17:00 -1026.990393 8.9515 BFGS: 413 18:17:00 -1027.101939 9.5681 BFGS: 414 18:17:00 -1027.239530 10.1836 BFGS: 415 18:17:01 -1027.406413 10.7974 BFGS: 416 18:17:01 -1027.604171 11.4206 BFGS: 417 18:17:01 -1027.834720 12.0285 BFGS: 418 18:17:02 -1028.100150 12.6513 BFGS: 419 18:17:02 -1028.399273 13.2593 BFGS: 420 18:17:02 -1028.734178 13.8878 BFGS: 421 18:17:02 -1029.103782 14.4968 BFGS: 422 18:17:02 -1029.511337 15.1696 BFGS: 423 18:17:02 -1029.950483 15.7707 BFGS: 424 18:17:03 -1030.424550 16.5547 BFGS: 425 18:17:03 -1030.922130 16.9627 BFGS: 426 18:17:04 -1031.412195 17.2783 BFGS: 427 18:17:04 -1031.876517 17.5845 BFGS: 428 18:17:04 -1032.303157 17.7857 BFGS: 429 18:17:05 -1032.674567 19.0645 BFGS: 430 18:17:05 -1033.029187 20.5713 BFGS: 431 18:17:06 -1033.346498 22.4492 BFGS: 432 18:17:06 -1033.717377 24.3234 BFGS: 433 18:17:06 -1034.169225 26.6605 BFGS: 434 18:17:07 -1034.742558 29.1678 BFGS: 435 18:17:07 -1035.346188 30.9607 BFGS: 436 18:17:07 -1035.971084 32.7371 BFGS: 437 18:17:08 -1036.621405 34.0468 BFGS: 438 18:17:08 -1037.289650 35.4960 BFGS: 439 18:17:08 -1037.969080 36.6370 BFGS: 440 18:17:09 -1038.652036 37.7226 BFGS: 441 18:17:09 -1039.335577 38.6699 BFGS: 442 18:17:09 -1040.026050 39.5622 BFGS: 443 18:17:10 -1040.732365 40.3210 BFGS: 444 18:17:10 -1041.459433 41.0300 BFGS: 445 18:17:11 -1042.223644 41.5753 BFGS: 446 18:17:11 -1043.054758 42.0326 BFGS: 447 18:17:12 -1044.030099 42.0566 BFGS: 448 18:17:12 -1045.163664 41.4439 BFGS: 449 18:17:13 -1046.801423 40.0840 BFGS: 450 18:17:13 -1050.118316 37.6090 BFGS: 451 18:17:14 -1053.284725 31.6698 BFGS: 452 18:17:14 -1056.593808 31.7951 BFGS: 453 18:17:14 -1060.027660 30.0890 BFGS: 454 18:17:15 -1068.235493 24.5287 BFGS: 455 18:17:15 -1073.800006 19.9506 BFGS: 456 18:17:15 -1078.747460 15.9467 BFGS: 457 18:17:16 -1083.246787 12.7706 BFGS: 458 18:17:16 -1087.226395 11.1850 BFGS: 459 18:17:17 -1090.595793 8.8697 BFGS: 460 18:17:17 -1093.083643 6.7655 BFGS: 461 18:17:18 -1094.350288 4.5193 BFGS: 462 18:17:18 -1094.624594 2.9163 BFGS: 463 18:17:19 -1094.769526 1.8772 BFGS: 464 18:17:19 -1094.817770 1.4602 BFGS: 465 18:17:20 -1094.836852 0.9606 BFGS: 466 18:17:21 -1094.843768 0.7103 BFGS: 467 18:17:21 -1094.846968 0.5427 BFGS: 468 18:17:21 -1094.848958 0.6078 BFGS: 469 18:17:22 -1094.850942 0.6478 BFGS: 470 18:17:22 -1094.854839 0.7389 BFGS: 471 18:17:22 -1094.860012 0.7174 BFGS: 472 18:17:22 -1094.864431 0.5201 BFGS: 473 18:17:23 -1094.866169 0.4535 BFGS: 474 18:17:23 -1094.866751 0.4126 BFGS: 475 18:17:23 -1094.867065 0.3763 BFGS: 476 18:17:24 -1094.867228 0.3599 BFGS: 477 18:17:24 -1094.867355 0.3538 BFGS: 478 18:17:25 -1094.867407 0.3597 BFGS: 479 18:17:25 -1094.867440 0.3728 BFGS: 480 18:17:26 -1094.867448 0.3772 BFGS: 481 18:17:26 -1094.867466 0.3894 BFGS: 482 18:17:27 -1094.867481 0.3945 BFGS: 483 18:17:27 -1094.867549 0.4063 BFGS: 484 18:17:28 -1094.867690 0.4140 BFGS: 485 18:17:28 -1094.868050 0.4078 BFGS: 486 18:17:29 -1094.868766 0.3575 BFGS: 487 18:17:29 -1094.869837 0.2295 BFGS: 488 18:17:29 -1094.870692 0.0932 BFGS: 489 18:17:30 -1094.870965 0.0364 BFGS: 490 18:17:30 -1094.870993 0.0055 BFGS: 491 18:17:31 -1094.870994 0.0009 BFGS: 492 18:17:31 -1094.870994 0.0001 BFGS: 493 18:17:31 -1094.870994 0.0000 BFGS: 494 18:17:32 -1094.870994 0.0000 BFGS: 495 18:17:32 -1094.870994 0.0000 BFGS: 496 18:17:32 -1094.870994 0.0000 BFGS: 497 18:17:32 -1094.870994 0.0000 BFGS: 498 18:17:32 -1094.870994 0.0000 BFGS: 499 18:17:33 -1094.870994 0.0000 BFGS: 500 18:17:33 -1094.870994 0.0000 BFGS: 501 18:17:34 -1094.870994 0.0000 BFGS: 502 18:17:34 -1094.870994 0.0000 Minimization converged after 502 steps. Maximum force component: 1.355282574090188e-08 eV/Angstrom Maximum stress component: 8.275352964735877e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.08289977 0.25 0.44287729] [0.41710023 0.75 0.94287729] [0.91710023 0.75 0.55712271] [0.58289977 0.25 0.05712271] [0.54002171 0.25 0.3006063 ] [0.95997829 0.75 0.8006063 ] [0.45997829 0.75 0.6993937 ] [0.04002171 0.25 0.1993937 ] [0.77869941 0.25 0.22217136] [0.72130059 0.75 0.72217136] [0.22130059 0.75 0.77782864] [0.27869941 0.25 0.27782864] [0.0799472 0.04226142 0.66711919] [0.4200528 0.95773858 0.16711919] [0.9200528 0.54226142 0.33288081] [0.5799472 0.45773858 0.83288081] [0.9200528 0.95773858 0.33288081] [0.5799472 0.04226142 0.83288081] [0.0799472 0.45773858 0.66711919] [0.4200528 0.54226142 0.16711919] [0.28502792 0.25 0.9328015 ] [0.21497208 0.75 0.4328015 ] [0.71497208 0.75 0.0671985 ] [0.78502792 0.25 0.5671985 ] [0.39350652 0.25 0.5840671 ] [0.10649348 0.75 0.0840671 ] [0.60649348 0.75 0.4159329 ] [0.89350652 0.25 0.9159329 ]] cellpar = Cell([[5.040588246143347, -1.5088283663631296e-34, 0.0], [2.3660215752694366e-34, 3.07117540246726, 0.0], [0.0, 0.0, 5.235278695330192]]) forces = [[ 1.35528257e-08 1.93818417e-28 -4.60624431e-09] [-1.35528257e-08 -7.75273667e-29 -4.60624431e-09] [-1.35528257e-08 3.87636833e-29 4.60624431e-09] [ 1.35528257e-08 -7.75273667e-29 4.60624431e-09] [ 8.38422830e-10 -2.50969944e-44 3.89806507e-09] [-8.38422830e-10 -3.87636833e-29 3.89806507e-09] [-8.38422830e-10 -7.75273667e-29 -3.89806507e-09] [ 8.38422830e-10 3.87636833e-29 -3.89806507e-09] [-2.00244594e-09 3.87636833e-29 -7.70297167e-09] [ 2.00244594e-09 3.87636833e-29 -7.70297167e-09] [ 2.00244594e-09 -3.87636833e-29 7.70297167e-09] [-2.00244594e-09 -3.87636833e-29 7.70297167e-09] [ 2.59475989e-09 -2.58442768e-09 -1.13037095e-09] [-2.59475989e-09 2.58442768e-09 -1.13037095e-09] [-2.59475989e-09 -2.58442768e-09 1.13037095e-09] [ 2.59475989e-09 2.58442768e-09 1.13037095e-09] [-2.59475989e-09 2.58442768e-09 1.13037095e-09] [ 2.59475989e-09 -2.58442768e-09 1.13037095e-09] [ 2.59475989e-09 2.58442768e-09 -1.13037095e-09] [-2.59475989e-09 -2.58442768e-09 -1.13037095e-09] [-1.12408744e-08 1.55054733e-28 -4.57639542e-09] [ 1.12408744e-08 -3.10109467e-28 -4.57639542e-09] [ 1.12408744e-08 -1.55054733e-28 4.57639542e-09] [-1.12408744e-08 -6.20218933e-28 4.57639542e-09] [-6.81881760e-09 -3.10109467e-28 -3.05000674e-10] [ 6.81881760e-09 1.55054733e-28 -3.05000674e-10] [ 6.81881760e-09 -2.04111602e-43 3.05000674e-10] [-6.81881760e-09 -1.55054733e-28 3.05000674e-10]] stress = [-4.53710769e-10 -8.27535296e-10 -7.61440734e-10 0.00000000e+00 0.00000000e+00 2.03833040e-31] energy per atom = -39.10253550350335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0