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 17:38:17 -32.529346 218.408758 BFGS: 1 17:38:18 -109.767156 78.180180 BFGS: 2 17:38:19 -145.185599 80.985650 BFGS: 3 17:38:20 -153.756836 107.196819 BFGS: 4 17:38:20 -174.117666 75.542753 BFGS: 5 17:38:21 -185.684437 63.589390 BFGS: 6 17:38:22 -196.520149 51.846145 BFGS: 7 17:38:22 -202.547715 38.264026 BFGS: 8 17:38:23 -207.808625 29.510952 BFGS: 9 17:38:23 -211.809983 20.007942 BFGS: 10 17:38:24 -214.406356 15.514594 BFGS: 11 17:38:25 -216.232390 11.962517 BFGS: 12 17:38:25 -217.627020 10.124703 BFGS: 13 17:38:26 -218.788566 9.074585 BFGS: 14 17:38:27 -219.818717 8.159141 BFGS: 15 17:38:27 -220.772035 7.367887 BFGS: 16 17:38:28 -221.680717 6.685906 BFGS: 17 17:38:29 -222.562029 6.757596 BFGS: 18 17:38:29 -223.427863 6.858139 BFGS: 19 17:38:30 -224.286302 6.964875 BFGS: 20 17:38:31 -225.141163 7.076464 BFGS: 21 17:38:31 -225.995426 7.193269 BFGS: 22 17:38:32 -226.848576 7.322668 BFGS: 23 17:38:33 -227.685764 7.461989 BFGS: 24 17:38:33 -228.575732 7.552635 BFGS: 25 17:38:34 -229.629368 7.588003 BFGS: 26 17:38:35 -230.771717 7.552273 BFGS: 27 17:38:36 -231.798819 7.661193 BFGS: 28 17:38:37 -232.881075 7.772454 BFGS: 29 17:38:37 -234.000526 7.908666 BFGS: 30 17:38:38 -235.162471 8.047103 BFGS: 31 17:38:39 -236.370264 8.200701 BFGS: 32 17:38:40 -237.628475 8.365255 BFGS: 33 17:38:40 -238.941208 8.575357 BFGS: 34 17:38:41 -240.306090 8.760801 BFGS: 35 17:38:42 -241.728042 8.960483 BFGS: 36 17:38:43 -243.212009 9.170746 BFGS: 37 17:38:43 -244.760604 9.391900 BFGS: 38 17:38:44 -246.377239 9.623082 BFGS: 39 17:38:45 -248.065856 9.863673 BFGS: 40 17:38:46 -249.832907 10.117215 BFGS: 41 17:38:47 -251.683895 10.379335 BFGS: 42 17:38:47 -253.622157 10.643833 BFGS: 43 17:38:48 -255.660361 10.916833 BFGS: 44 17:38:49 -257.811051 11.196648 BFGS: 45 17:38:50 -260.090987 11.487992 BFGS: 46 17:38:51 -262.521319 11.788264 BFGS: 47 17:38:51 -265.117349 12.096426 BFGS: 48 17:38:52 -267.901433 12.412670 BFGS: 49 17:38:53 -270.891737 12.730733 BFGS: 50 17:38:54 -274.098600 13.039853 BFGS: 51 17:38:55 -277.502578 13.308579 BFGS: 52 17:38:56 -281.041249 13.503609 BFGS: 53 17:38:57 -284.530235 13.530522 BFGS: 54 17:38:58 -287.649176 13.374654 BFGS: 55 17:38:59 -290.170602 13.113974 BFGS: 56 17:39:00 -292.234716 12.869885 BFGS: 57 17:39:01 -294.053979 12.660975 BFGS: 58 17:39:02 -295.756960 12.491467 BFGS: 59 17:39:03 -297.404157 12.348451 BFGS: 60 17:39:04 -299.024187 12.227611 BFGS: 61 17:39:05 -300.634393 12.121306 BFGS: 62 17:39:06 -302.240946 12.022378 BFGS: 63 17:39:07 -303.848562 11.906873 BFGS: 64 17:39:08 -305.458474 11.790503 BFGS: 65 17:39:09 -307.070224 11.660115 BFGS: 66 17:39:10 -308.686063 11.519515 BFGS: 67 17:39:11 -310.306407 11.369218 BFGS: 68 17:39:12 -311.932130 11.207164 BFGS: 69 17:39:13 -313.563634 11.034548 BFGS: 70 17:39:14 -315.201782 10.885069 BFGS: 71 17:39:16 -316.872139 11.006343 BFGS: 72 17:39:17 -318.441349 11.183432 BFGS: 73 17:39:18 -320.096026 11.268313 BFGS: 74 17:39:19 -321.848695 11.409079 BFGS: 75 17:39:20 -323.551601 11.545132 BFGS: 76 17:39:21 -325.304616 11.710258 BFGS: 77 17:39:22 -327.096623 11.860161 BFGS: 78 17:39:22 -328.924310 12.039655 BFGS: 79 17:39:23 -330.791523 12.213837 BFGS: 80 17:39:24 -332.698467 12.395850 BFGS: 81 17:39:25 -334.649048 12.596454 BFGS: 82 17:39:26 -336.651741 12.804145 BFGS: 83 17:39:27 -338.706330 13.030567 BFGS: 84 17:39:28 -340.818141 13.272946 BFGS: 85 17:39:29 -342.991776 13.532463 BFGS: 86 17:39:30 -345.226902 13.806691 BFGS: 87 17:39:31 -347.521117 14.094225 BFGS: 88 17:39:32 -349.870468 14.391954 BFGS: 89 17:39:33 -352.270030 14.697426 BFGS: 90 17:39:34 -354.714955 15.008264 BFGS: 91 17:39:35 -357.200711 15.326912 BFGS: 92 17:39:36 -359.722391 15.650515 BFGS: 93 17:39:37 -362.281243 15.969196 BFGS: 94 17:39:38 -364.881661 16.306517 BFGS: 95 17:39:39 -367.531572 16.638367 BFGS: 96 17:39:40 -370.267325 16.986872 BFGS: 97 17:39:41 -373.147304 17.366540 BFGS: 98 17:39:42 -376.251865 17.775345 BFGS: 99 17:39:43 -379.664588 18.228087 BFGS: 100 17:39:44 -383.440646 18.699896 BFGS: 101 17:39:45 -387.605957 19.189969 BFGS: 102 17:39:46 -392.110469 19.665031 BFGS: 103 17:39:47 -396.448624 20.052830 BFGS: 104 17:39:48 -401.003828 20.322587 BFGS: 105 17:39:49 -405.999231 20.460950 BFGS: 106 17:39:50 -411.335372 20.276028 BFGS: 107 17:39:52 -415.293278 20.059816 BFGS: 108 17:39:52 -418.691122 19.714792 BFGS: 109 17:39:53 -421.383000 19.596630 BFGS: 110 17:39:55 -423.953546 19.410940 BFGS: 111 17:39:56 -426.276017 19.305308 BFGS: 112 17:39:57 -428.490577 19.166249 BFGS: 113 17:39:58 -430.569595 19.044882 BFGS: 114 17:39:59 -432.560159 18.916602 BFGS: 115 17:40:00 -434.469908 18.797168 BFGS: 116 17:40:01 -436.323729 18.681343 BFGS: 117 17:40:02 -438.133661 18.574322 BFGS: 118 17:40:03 -439.915765 18.474329 BFGS: 119 17:40:04 -441.680714 18.381493 BFGS: 120 17:40:05 -443.440036 18.300794 BFGS: 121 17:40:06 -445.196334 18.217966 BFGS: 122 17:40:07 -446.945037 18.179989 BFGS: 123 17:40:08 -448.719455 18.159746 BFGS: 124 17:40:09 -450.507524 18.173602 BFGS: 125 17:40:10 -452.351880 18.193738 BFGS: 126 17:40:12 -454.225587 18.251693 BFGS: 127 17:40:13 -456.191684 18.301356 BFGS: 128 17:40:14 -458.208321 18.271905 BFGS: 129 17:40:14 -460.219560 18.245819 BFGS: 130 17:40:15 -462.323301 18.249169 BFGS: 131 17:40:17 -464.555241 18.280227 BFGS: 132 17:40:18 -466.898580 18.356766 BFGS: 133 17:40:19 -469.342209 18.460566 BFGS: 134 17:40:20 -471.881448 18.585539 BFGS: 135 17:40:21 -474.515097 18.723570 BFGS: 136 17:40:22 -477.238050 18.863690 BFGS: 137 17:40:23 -480.050258 19.005385 BFGS: 138 17:40:24 -482.949957 19.143321 BFGS: 139 17:40:25 -485.873143 19.269912 BFGS: 140 17:40:26 -488.764977 19.381944 BFGS: 141 17:40:27 -491.630691 19.480397 BFGS: 142 17:40:29 -494.469365 19.563406 BFGS: 143 17:40:30 -497.282046 19.620230 BFGS: 144 17:40:31 -500.060173 19.660564 BFGS: 145 17:40:32 -502.811968 19.692039 BFGS: 146 17:40:33 -505.544872 19.707305 BFGS: 147 17:40:34 -508.259201 19.705849 BFGS: 148 17:40:36 -510.958721 19.699062 BFGS: 149 17:40:37 -513.659641 19.673254 BFGS: 150 17:40:38 -516.351688 19.639796 BFGS: 151 17:40:39 -519.050937 19.605250 BFGS: 152 17:40:40 -521.773107 19.553807 BFGS: 153 17:40:41 -524.501011 19.494403 BFGS: 154 17:40:42 -527.245607 19.429100 BFGS: 155 17:40:43 -530.011952 19.347213 BFGS: 156 17:40:44 -532.799873 19.264390 BFGS: 157 17:40:46 -535.613207 19.175200 BFGS: 158 17:40:47 -538.475794 19.075126 BFGS: 159 17:40:48 -541.370018 18.962005 BFGS: 160 17:40:49 -544.314338 18.845094 BFGS: 161 17:40:50 -547.324609 18.713258 BFGS: 162 17:40:52 -550.412283 18.638383 BFGS: 163 17:40:53 -553.583496 18.855335 BFGS: 164 17:40:54 -556.771877 19.075757 BFGS: 165 17:40:55 -559.974733 19.291638 BFGS: 166 17:40:56 -563.215684 19.510002 BFGS: 167 17:40:57 -566.505051 19.732241 BFGS: 168 17:40:59 -569.877275 19.968290 BFGS: 169 17:41:00 -573.364452 20.214488 BFGS: 170 17:41:01 -576.998061 20.474568 BFGS: 171 17:41:03 -580.818759 20.722155 BFGS: 172 17:41:04 -584.822111 20.964953 BFGS: 173 17:41:05 -589.035784 21.203383 BFGS: 174 17:41:06 -593.456738 21.430334 BFGS: 175 17:41:07 -598.065941 21.640382 BFGS: 176 17:41:09 -602.824143 21.834101 BFGS: 177 17:41:10 -607.649234 21.970473 BFGS: 178 17:41:11 -612.389007 22.058115 BFGS: 179 17:41:12 -616.897535 22.090908 BFGS: 180 17:41:13 -621.215761 21.991228 BFGS: 181 17:41:14 -625.282248 21.742884 BFGS: 182 17:41:16 -629.334123 21.456633 BFGS: 183 17:41:17 -633.055066 21.090030 BFGS: 184 17:41:18 -636.888925 20.757891 BFGS: 185 17:41:20 -640.468244 20.393456 BFGS: 186 17:41:21 -643.968825 20.061126 BFGS: 187 17:41:22 -647.324424 19.735973 BFGS: 188 17:41:24 -650.559928 19.443787 BFGS: 189 17:41:25 -653.680460 19.130406 BFGS: 190 17:41:27 -656.689787 18.826409 BFGS: 191 17:41:28 -659.596860 18.629016 BFGS: 192 17:41:29 -662.419119 18.674937 BFGS: 193 17:41:31 -665.160603 18.724081 BFGS: 194 17:41:32 -667.844306 18.772745 BFGS: 195 17:41:33 -670.482907 18.827746 BFGS: 196 17:41:34 -673.095078 18.903665 BFGS: 197 17:41:36 -675.690292 18.976289 BFGS: 198 17:41:37 -678.285092 19.064203 BFGS: 199 17:41:39 -680.899803 19.173763 BFGS: 200 17:41:40 -683.523208 19.270470 BFGS: 201 17:41:41 -686.231831 19.456729 BFGS: 202 17:41:43 -688.966175 19.627648 BFGS: 203 17:41:44 -691.806713 19.914995 BFGS: 204 17:41:45 -694.667673 20.161263 BFGS: 205 17:41:47 -697.662212 20.552096 BFGS: 206 17:41:48 -700.665243 20.818028 BFGS: 207 17:41:49 -703.887292 21.336450 BFGS: 208 17:41:51 -706.937257 21.599156 BFGS: 209 17:41:52 -709.351518 21.264006 BFGS: 210 17:41:53 -712.765052 21.686103 BFGS: 211 17:41:55 -716.406652 22.190330 BFGS: 212 17:41:56 -720.213393 22.704734 BFGS: 213 17:41:58 -724.210608 23.275255 BFGS: 214 17:41:59 -728.364282 23.845570 BFGS: 215 17:42:01 -732.720451 24.463350 BFGS: 216 17:42:02 -737.217863 25.081105 BFGS: 217 17:42:03 -741.926171 25.730169 BFGS: 218 17:42:05 -746.722993 26.347321 BFGS: 219 17:42:06 -751.432252 26.930206 BFGS: 220 17:42:08 -756.337615 27.459852 BFGS: 221 17:42:09 -760.996076 27.883800 BFGS: 222 17:42:11 -766.564295 28.526633 BFGS: 223 17:42:12 -772.142470 29.099364 BFGS: 224 17:42:14 -777.408289 29.518411 BFGS: 225 17:42:15 -782.308701 29.772057 BFGS: 226 17:42:17 -786.839443 29.855759 BFGS: 227 17:42:18 -791.135503 30.283584 BFGS: 228 17:42:20 -795.251440 30.750912 BFGS: 229 17:42:21 -799.227275 31.169004 BFGS: 230 17:42:23 -802.969156 31.593636 BFGS: 231 17:42:25 -806.426126 31.966784 BFGS: 232 17:42:26 -809.770541 32.400535 BFGS: 233 17:42:28 -812.893490 32.786973 BFGS: 234 17:42:29 -816.000534 33.233339 BFGS: 235 17:42:31 -818.955777 33.622308 BFGS: 236 17:42:33 -821.949565 34.060524 BFGS: 237 17:42:34 -824.846007 34.439014 BFGS: 238 17:42:35 -827.779194 34.823714 BFGS: 239 17:42:36 -830.691575 35.187436 BFGS: 240 17:42:38 -833.607736 35.494536 BFGS: 241 17:42:39 -836.542950 35.751936 BFGS: 242 17:42:40 -839.513400 35.967121 BFGS: 243 17:42:42 -842.535019 36.140479 BFGS: 244 17:42:44 -845.618511 36.251842 BFGS: 245 17:42:46 -848.769300 36.296068 BFGS: 246 17:42:47 -852.009056 36.308414 BFGS: 247 17:42:49 -855.325696 36.215332 BFGS: 248 17:42:50 -858.746449 36.048672 BFGS: 249 17:42:52 -862.276645 35.773643 BFGS: 250 17:42:54 -865.921845 35.413934 BFGS: 251 17:42:55 -869.672854 34.929407 BFGS: 252 17:42:57 -873.515612 34.309665 BFGS: 253 17:42:59 -877.289631 33.544881 BFGS: 254 17:43:00 -880.889214 32.708663 BFGS: 255 17:43:02 -884.205781 31.756184 BFGS: 256 17:43:04 -887.413092 30.740526 BFGS: 257 17:43:06 -890.255025 29.570679 BFGS: 258 17:43:07 -893.152315 28.380616 BFGS: 259 17:43:09 -895.505262 27.006354 BFGS: 260 17:43:11 -897.967066 25.613183 BFGS: 261 17:43:12 -899.985483 23.996812 BFGS: 262 17:43:14 -901.894567 23.323465 BFGS: 263 17:43:16 -903.514273 23.928968 BFGS: 264 17:43:18 -904.960485 24.538247 BFGS: 265 17:43:19 -906.178567 25.019957 BFGS: 266 17:43:21 -907.257168 25.597441 BFGS: 267 17:43:23 -908.170338 25.957748 BFGS: 268 17:43:25 -909.031855 26.492336 BFGS: 269 17:43:27 -909.785900 26.746537 BFGS: 270 17:43:29 -910.551447 27.160918 BFGS: 271 17:43:30 -911.274291 27.419759 BFGS: 272 17:43:32 -912.019753 27.706577 BFGS: 273 17:43:34 -912.768880 27.906805 BFGS: 274 17:43:35 -913.544824 28.112755 BFGS: 275 17:43:37 -914.332115 28.235558 BFGS: 276 17:43:39 -915.148281 28.637192 BFGS: 277 17:43:41 -915.974561 29.482340 BFGS: 278 17:43:43 -916.829332 30.383162 BFGS: 279 17:43:45 -917.695827 31.147540 BFGS: 280 17:43:47 -918.588259 31.906996 BFGS: 281 17:43:49 -919.497910 32.536059 BFGS: 282 17:43:51 -920.431137 33.123917 BFGS: 283 17:43:53 -921.387151 33.575876 BFGS: 284 17:43:55 -922.365082 33.955154 BFGS: 285 17:43:56 -923.375229 34.156038 BFGS: 286 17:43:58 -924.410773 34.316768 BFGS: 287 17:44:00 -925.496911 34.236054 BFGS: 288 17:44:02 -926.611035 34.198115 BFGS: 289 17:44:04 -927.814223 33.849687 BFGS: 290 17:44:06 -929.052946 33.645274 BFGS: 291 17:44:07 -930.412626 33.202980 BFGS: 292 17:44:09 -931.846285 32.890858 BFGS: 293 17:44:11 -933.403677 32.521214 BFGS: 294 17:44:13 -935.049906 32.269018 BFGS: 295 17:44:15 -936.778059 32.061098 BFGS: 296 17:44:17 -938.532918 31.902564 BFGS: 297 17:44:19 -940.431225 31.709512 BFGS: 298 17:44:21 -942.442509 31.606568 BFGS: 299 17:44:23 -944.863144 31.239256 BFGS: 300 17:44:25 -947.405704 30.403034 BFGS: 301 17:44:27 -950.205037 30.598627 BFGS: 302 17:44:29 -953.114562 30.493217 BFGS: 303 17:44:31 -955.983357 30.023446 BFGS: 304 17:44:33 -958.942749 29.174937 BFGS: 305 17:44:35 -961.594667 27.031765 BFGS: 306 17:44:37 -964.408502 22.506298 BFGS: 307 17:44:39 -965.986262 18.294586 BFGS: 308 17:44:41 -967.552339 14.245835 BFGS: 309 17:44:43 -968.851377 11.764354 BFGS: 310 17:44:45 -969.904760 11.461161 BFGS: 311 17:44:47 -970.724653 11.098926 BFGS: 312 17:44:49 -971.406822 11.357998 BFGS: 313 17:44:51 -971.961862 11.334769 BFGS: 314 17:44:53 -972.421892 11.356246 BFGS: 315 17:44:55 -972.801854 11.328789 BFGS: 316 17:44:57 -973.120262 11.340569 BFGS: 317 17:44:59 -973.396414 11.363839 BFGS: 318 17:45:02 -973.652262 11.429184 BFGS: 319 17:45:04 -973.925962 11.542238 BFGS: 320 17:45:05 -974.276337 11.720113 BFGS: 321 17:45:08 -974.745133 11.926537 BFGS: 322 17:45:10 -975.259605 12.046875 BFGS: 323 17:45:12 -975.837452 12.134240 BFGS: 324 17:45:14 -976.222525 12.142894 BFGS: 325 17:45:17 -976.630053 11.905350 BFGS: 326 17:45:19 -977.172068 10.954968 BFGS: 327 17:45:21 -977.984908 8.237327 BFGS: 328 17:45:23 -978.788336 6.611206 BFGS: 329 17:45:25 -979.527539 5.822965 BFGS: 330 17:45:27 -980.040851 5.271641 BFGS: 331 17:45:29 -980.459532 4.427695 BFGS: 332 17:45:31 -980.803085 3.403318 BFGS: 333 17:45:33 -981.060820 2.481398 BFGS: 334 17:45:36 -981.187523 1.787155 BFGS: 335 17:45:38 -981.227024 1.698603 BFGS: 336 17:45:40 -981.290882 1.597434 BFGS: 337 17:45:42 -981.318443 1.574901 BFGS: 338 17:45:44 -981.346257 1.709183 BFGS: 339 17:45:46 -981.362610 1.662120 BFGS: 340 17:45:48 -981.388986 1.362516 BFGS: 341 17:45:50 -981.405543 1.442044 BFGS: 342 17:45:52 -981.420891 1.699694 BFGS: 343 17:45:54 -981.432444 1.836779 BFGS: 344 17:45:56 -981.454496 2.000151 BFGS: 345 17:45:58 -981.488133 2.355172 BFGS: 346 17:46:01 -981.552942 3.410915 BFGS: 347 17:46:03 -981.641826 4.438133 BFGS: 348 17:46:05 -981.729323 5.041822 BFGS: 349 17:46:07 -981.820293 5.457447 BFGS: 350 17:46:09 -981.916679 5.878311 BFGS: 351 17:46:11 -982.020240 6.342540 BFGS: 352 17:46:13 -982.214073 6.750541 BFGS: 353 17:46:15 -982.492437 7.695527 BFGS: 354 17:46:17 -982.778857 9.822354 BFGS: 355 17:46:19 -983.067832 13.425302 BFGS: 356 17:46:22 -983.371459 17.565584 BFGS: 357 17:46:24 -983.738906 21.900284 BFGS: 358 17:46:26 -984.219037 26.174458 BFGS: 359 17:46:28 -984.846533 30.207171 BFGS: 360 17:46:30 -985.660238 33.770036 BFGS: 361 17:46:32 -986.694289 36.647198 BFGS: 362 17:46:34 -988.003020 38.579945 BFGS: 363 17:46:36 -989.657216 39.324637 BFGS: 364 17:46:38 -991.762197 38.533200 BFGS: 365 17:46:40 -994.485698 35.849501 BFGS: 366 17:46:43 -997.471443 31.700812 BFGS: 367 17:46:45 -1000.507843 27.042387 BFGS: 368 17:46:47 -1003.440752 24.095945 BFGS: 369 17:46:49 -1006.258356 23.494599 BFGS: 370 17:46:51 -1009.053006 22.713205 BFGS: 371 17:46:53 -1011.903935 21.740786 BFGS: 372 17:46:54 -1014.999538 20.321749 BFGS: 373 17:46:56 -1018.329925 18.245867 BFGS: 374 17:46:58 -1022.304423 13.753918 BFGS: 375 17:47:00 -1024.411525 8.544129 BFGS: 376 17:47:03 -1024.969716 6.670072 BFGS: 377 17:47:05 -1025.188433 6.679829 BFGS: 378 17:47:07 -1025.371320 5.863053 BFGS: 379 17:47:09 -1025.472920 5.590056 BFGS: 380 17:47:11 -1025.619149 5.969748 BFGS: 381 17:47:13 -1025.777851 6.325457 BFGS: 382 17:47:15 -1025.918917 6.209082 BFGS: 383 17:47:18 -1026.123426 4.801779 BFGS: 384 17:47:20 -1026.306644 3.191545 BFGS: 385 17:47:22 -1026.412327 1.923924 BFGS: 386 17:47:24 -1026.453484 1.334244 BFGS: 387 17:47:26 -1026.467434 1.125308 BFGS: 388 17:47:28 -1026.481588 0.652122 BFGS: 389 17:47:30 -1026.494081 0.669029 BFGS: 390 17:47:32 -1026.508554 0.850491 BFGS: 391 17:47:34 -1026.523607 1.151517 BFGS: 392 17:47:36 -1026.539085 1.111828 BFGS: 393 17:47:38 -1026.556436 1.219442 BFGS: 394 17:47:40 -1026.576784 1.373180 BFGS: 395 17:47:42 -1026.605937 1.524323 BFGS: 396 17:47:44 -1026.632638 2.093363 BFGS: 397 17:47:46 -1026.650673 2.458270 BFGS: 398 17:47:48 -1026.666148 2.560038 BFGS: 399 17:47:50 -1026.673335 2.726360 BFGS: 400 17:47:51 -1026.677190 2.908363 BFGS: 401 17:47:53 -1026.682943 3.442594 BFGS: 402 17:47:55 -1026.684450 3.735816 BFGS: 403 17:47:56 -1026.686041 4.036687 BFGS: 404 17:47:58 -1026.688969 4.361257 BFGS: 405 17:48:00 -1026.695441 4.897040 BFGS: 406 17:48:02 -1026.703707 5.409265 BFGS: 407 17:48:03 -1026.720997 6.017343 BFGS: 408 17:48:05 -1026.745669 6.553449 BFGS: 409 17:48:07 -1026.782027 7.161924 BFGS: 410 17:48:09 -1026.832734 7.745445 BFGS: 411 17:48:10 -1026.901603 8.351327 BFGS: 412 17:48:12 -1026.990393 8.951528 BFGS: 413 17:48:14 -1027.101939 9.568103 BFGS: 414 17:48:16 -1027.239530 10.183616 BFGS: 415 17:48:18 -1027.406413 10.797444 BFGS: 416 17:48:20 -1027.604171 11.420613 BFGS: 417 17:48:22 -1027.834720 12.028527 BFGS: 418 17:48:24 -1028.100150 12.651289 BFGS: 419 17:48:26 -1028.399273 13.259279 BFGS: 420 17:48:29 -1028.734178 13.887816 BFGS: 421 17:48:30 -1029.103782 14.496837 BFGS: 422 17:48:33 -1029.511337 15.169593 BFGS: 423 17:48:34 -1029.950483 15.770734 BFGS: 424 17:48:37 -1030.424550 16.554739 BFGS: 425 17:48:39 -1030.922130 16.962677 BFGS: 426 17:48:41 -1031.412195 17.278271 BFGS: 427 17:48:43 -1031.876517 17.584464 BFGS: 428 17:48:45 -1032.303157 17.785662 BFGS: 429 17:48:48 -1032.674567 19.064480 BFGS: 430 17:48:50 -1033.029187 20.571250 BFGS: 431 17:48:52 -1033.346498 22.449249 BFGS: 432 17:48:54 -1033.717377 24.323368 BFGS: 433 17:48:56 -1034.169225 26.660494 BFGS: 434 17:48:58 -1034.742558 29.167781 BFGS: 435 17:49:01 -1035.346188 30.960685 BFGS: 436 17:49:03 -1035.971084 32.737130 BFGS: 437 17:49:05 -1036.621405 34.046829 BFGS: 438 17:49:08 -1037.289650 35.495966 BFGS: 439 17:49:09 -1037.969080 36.636985 BFGS: 440 17:49:12 -1038.652036 37.722639 BFGS: 441 17:49:14 -1039.335577 38.669887 BFGS: 442 17:49:16 -1040.026050 39.562185 BFGS: 443 17:49:18 -1040.732365 40.320984 BFGS: 444 17:49:20 -1041.459433 41.030023 BFGS: 445 17:49:23 -1042.223644 41.575327 BFGS: 446 17:49:25 -1043.054758 42.032635 BFGS: 447 17:49:27 -1044.030099 42.056612 BFGS: 448 17:49:29 -1045.163664 41.443945 BFGS: 449 17:49:31 -1046.801423 40.083991 BFGS: 450 17:49:34 -1050.118316 37.609036 BFGS: 451 17:49:36 -1053.284725 31.669772 BFGS: 452 17:49:38 -1056.593808 31.795088 BFGS: 453 17:49:40 -1060.027660 30.089040 BFGS: 454 17:49:42 -1068.235493 24.528709 BFGS: 455 17:49:44 -1073.800006 19.950625 BFGS: 456 17:49:46 -1078.747460 15.946685 BFGS: 457 17:49:48 -1083.246787 12.770599 BFGS: 458 17:49:49 -1087.226395 11.184975 BFGS: 459 17:49:51 -1090.595793 8.869727 BFGS: 460 17:49:53 -1093.083643 6.765544 BFGS: 461 17:49:55 -1094.350288 4.519290 BFGS: 462 17:49:57 -1094.624594 2.916276 BFGS: 463 17:49:59 -1094.769526 1.877225 BFGS: 464 17:50:01 -1094.817770 1.460225 BFGS: 465 17:50:03 -1094.836852 0.960594 BFGS: 466 17:50:05 -1094.843768 0.710303 BFGS: 467 17:50:07 -1094.846968 0.542687 BFGS: 468 17:50:09 -1094.848958 0.607776 BFGS: 469 17:50:11 -1094.850942 0.647837 BFGS: 470 17:50:13 -1094.854839 0.738851 BFGS: 471 17:50:15 -1094.860012 0.717386 BFGS: 472 17:50:17 -1094.864431 0.520102 BFGS: 473 17:50:20 -1094.866169 0.453525 BFGS: 474 17:50:22 -1094.866751 0.412588 BFGS: 475 17:50:24 -1094.867065 0.376317 BFGS: 476 17:50:26 -1094.867228 0.359926 BFGS: 477 17:50:29 -1094.867355 0.353813 BFGS: 478 17:50:31 -1094.867407 0.359688 BFGS: 479 17:50:33 -1094.867440 0.372814 BFGS: 480 17:50:35 -1094.867448 0.377159 BFGS: 481 17:50:37 -1094.867466 0.389423 BFGS: 482 17:50:39 -1094.867481 0.394489 BFGS: 483 17:50:42 -1094.867549 0.406286 BFGS: 484 17:50:44 -1094.867690 0.414008 BFGS: 485 17:50:46 -1094.868050 0.407791 BFGS: 486 17:50:48 -1094.868766 0.357466 BFGS: 487 17:50:50 -1094.869837 0.229504 BFGS: 488 17:50:53 -1094.870692 0.093208 BFGS: 489 17:50:55 -1094.870965 0.036359 BFGS: 490 17:50:57 -1094.870993 0.005485 BFGS: 491 17:50:59 -1094.870994 0.000908 BFGS: 492 17:51:02 -1094.870994 0.000126 BFGS: 493 17:51:04 -1094.870994 0.000047 BFGS: 494 17:51:06 -1094.870994 0.000006 BFGS: 495 17:51:08 -1094.870994 0.000002 BFGS: 496 17:51:10 -1094.870994 0.000001 BFGS: 497 17:51:12 -1094.870994 0.000000 BFGS: 498 17:51:14 -1094.870994 0.000000 BFGS: 499 17:51:17 -1094.870994 0.000000 BFGS: 500 17:51:19 -1094.870994 0.000000 BFGS: 501 17:51:21 -1094.870994 0.000000 BFGS: 502 17:51:23 -1094.870994 0.000000 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