element(s): ['O', 'P'] AFLOW prototype label: A3B2_mP20_11_2e2f_2ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1442', '1.1643151', '0.9266118', '106.9558', '0.46706653', '0.47872488', '0.96598748', '0.81336796', '0.4995277', '0.73948608', '0.64251098', '0.35939865', '0.22228583', '0.5959974', '0.51647433', '0.34482678', '0.59619093', '0.19038668', '0.13841818', '0.57159668', '0.25513751'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'P', 'P', 'P'] representative atom coordinates = [[0.52127512 0.25 0.46706653] [0.18663204 0.25 0.96598748] [0.48352567 0.5959974 0.22228583] [0.80961332 0.59619093 0.34482678] [0.26051392 0.25 0.4995277 ] [0.64060135 0.25 0.64251098] [0.74486249 0.57159668 0.13841818]] spacegroup = 11 cell = [[6.6199, 0, 0], [0, 8.3181, 0], [2.0834908393183, 0, 6.8336417496439]] ========================================= Step Time Energy fmax BFGS: 0 16:38:57 -150.377714 10.402619 BFGS: 1 16:38:57 -154.084930 2.849330 BFGS: 2 16:38:57 -153.816402 11.017732 BFGS: 3 16:38:57 -155.437987 5.288568 BFGS: 4 16:38:57 -157.426114 5.616687 BFGS: 5 16:38:57 -159.410300 8.579530 BFGS: 6 16:38:57 -161.145784 10.887630 BFGS: 7 16:38:57 -163.105430 13.050848 BFGS: 8 16:38:57 -164.427050 16.128275 BFGS: 9 16:38:57 -166.186709 17.886600 BFGS: 10 16:38:57 -168.067856 19.078402 BFGS: 11 16:38:57 -170.110236 20.390772 BFGS: 12 16:38:57 -172.389977 21.134172 BFGS: 13 16:38:57 -174.906016 22.177317 BFGS: 14 16:38:57 -177.568720 22.358810 BFGS: 15 16:38:58 -180.383837 23.201576 BFGS: 16 16:38:58 -183.401233 21.578787 BFGS: 17 16:38:58 -186.075156 19.382758 BFGS: 18 16:38:58 -187.921777 14.869446 BFGS: 19 16:38:58 -188.900919 10.726603 BFGS: 20 16:38:58 -189.618187 9.743794 BFGS: 21 16:38:58 -190.210494 11.512671 BFGS: 22 16:38:58 -190.752979 11.546095 BFGS: 23 16:38:58 -191.250145 11.520727 BFGS: 24 16:38:58 -191.722679 11.009030 BFGS: 25 16:38:58 -192.175993 10.635506 BFGS: 26 16:38:58 -192.619744 10.183712 BFGS: 27 16:38:58 -193.059400 9.828702 BFGS: 28 16:38:58 -193.498254 9.474670 BFGS: 29 16:38:58 -193.938832 9.168481 BFGS: 30 16:38:58 -194.380534 8.836480 BFGS: 31 16:38:58 -194.823503 8.492140 BFGS: 32 16:38:58 -195.268083 8.162702 BFGS: 33 16:38:58 -195.717693 7.830376 BFGS: 34 16:38:58 -196.173778 7.503681 BFGS: 35 16:38:59 -196.640832 7.185581 BFGS: 36 16:38:59 -197.122409 6.863896 BFGS: 37 16:38:59 -197.622561 6.556559 BFGS: 38 16:38:59 -198.147890 6.380458 BFGS: 39 16:38:59 -198.705197 6.385298 BFGS: 40 16:38:59 -199.303219 6.403570 BFGS: 41 16:38:59 -199.953424 6.418555 BFGS: 42 16:38:59 -200.670236 6.436263 BFGS: 43 16:38:59 -201.473017 6.450021 BFGS: 44 16:38:59 -202.388973 6.459203 BFGS: 45 16:38:59 -203.455761 6.464531 BFGS: 46 16:38:59 -204.719695 6.456901 BFGS: 47 16:38:59 -206.249746 6.437031 BFGS: 48 16:38:59 -208.142942 6.412336 BFGS: 49 16:38:59 -210.541564 6.758275 BFGS: 50 16:38:59 -213.623284 7.436093 BFGS: 51 16:38:59 -217.307048 8.505643 BFGS: 52 16:38:59 -221.554212 9.838712 BFGS: 53 16:38:59 -226.292322 10.826772 BFGS: 54 16:38:59 -231.063629 9.912966 BFGS: 55 16:38:59 -234.563825 7.877330 BFGS: 56 16:38:59 -235.888434 7.560375 BFGS: 57 16:39:00 -236.902479 7.762544 BFGS: 58 16:39:00 -237.825676 8.395001 BFGS: 59 16:39:00 -238.715089 8.961326 BFGS: 60 16:39:00 -239.594212 9.493456 BFGS: 61 16:39:00 -240.473331 10.029512 BFGS: 62 16:39:00 -241.369287 10.513924 BFGS: 63 16:39:00 -242.302724 10.912566 BFGS: 64 16:39:00 -243.298565 11.185611 BFGS: 65 16:39:00 -244.382169 11.452437 BFGS: 66 16:39:00 -245.566060 11.709986 BFGS: 67 16:39:01 -246.850541 11.869772 BFGS: 68 16:39:01 -248.227630 11.944322 BFGS: 69 16:39:01 -249.690066 11.941744 BFGS: 70 16:39:01 -251.230269 11.892362 BFGS: 71 16:39:01 -252.841637 11.794707 BFGS: 72 16:39:01 -254.518645 11.674459 BFGS: 73 16:39:01 -256.262589 11.526913 BFGS: 74 16:39:01 -258.070997 11.358346 BFGS: 75 16:39:01 -259.948973 11.319275 BFGS: 76 16:39:02 -261.902224 11.798986 BFGS: 77 16:39:02 -263.940368 12.273631 BFGS: 78 16:39:02 -266.076320 12.752358 BFGS: 79 16:39:02 -268.323565 13.218542 BFGS: 80 16:39:02 -270.714025 13.685901 BFGS: 81 16:39:02 -273.278883 14.155478 BFGS: 82 16:39:02 -276.063014 14.632189 BFGS: 83 16:39:02 -279.119187 15.113561 BFGS: 84 16:39:02 -282.508255 15.600708 BFGS: 85 16:39:02 -286.279117 16.093237 BFGS: 86 16:39:03 -290.477136 16.598640 BFGS: 87 16:39:03 -295.153597 17.141060 BFGS: 88 16:39:03 -299.852782 17.705271 BFGS: 89 16:39:03 -302.701400 17.907696 BFGS: 90 16:39:03 -304.869708 18.016819 BFGS: 91 16:39:03 -306.857723 18.116838 BFGS: 92 16:39:03 -308.769383 18.208241 BFGS: 93 16:39:03 -310.642912 18.284107 BFGS: 94 16:39:03 -312.499259 18.339518 BFGS: 95 16:39:03 -314.357684 18.380753 BFGS: 96 16:39:03 -316.225166 18.403946 BFGS: 97 16:39:03 -318.117924 18.403233 BFGS: 98 16:39:03 -320.032139 18.373323 BFGS: 99 16:39:03 -321.986564 18.326502 BFGS: 100 16:39:03 -323.957795 18.241051 BFGS: 101 16:39:03 -325.973915 18.146456 BFGS: 102 16:39:03 -327.997495 18.004048 BFGS: 103 16:39:03 -330.061897 17.851806 BFGS: 104 16:39:03 -332.130596 17.657773 BFGS: 105 16:39:03 -334.229995 17.460003 BFGS: 106 16:39:03 -336.321591 17.227711 BFGS: 107 16:39:03 -338.423160 17.003000 BFGS: 108 16:39:04 -340.483196 16.745773 BFGS: 109 16:39:04 -342.519000 16.531363 BFGS: 110 16:39:04 -344.472775 16.275731 BFGS: 111 16:39:04 -346.379287 16.076369 BFGS: 112 16:39:04 -348.197051 15.788315 BFGS: 113 16:39:04 -349.971121 15.606883 BFGS: 114 16:39:04 -351.696617 15.326845 BFGS: 115 16:39:04 -353.381079 15.092986 BFGS: 116 16:39:04 -355.053234 14.820451 BFGS: 117 16:39:04 -356.698732 14.541115 BFGS: 118 16:39:04 -358.346249 14.228769 BFGS: 119 16:39:04 -359.975184 13.893248 BFGS: 120 16:39:05 -361.606480 13.514954 BFGS: 121 16:39:05 -363.221700 13.069020 BFGS: 122 16:39:05 -364.834257 12.577775 BFGS: 123 16:39:05 -366.428031 13.134318 BFGS: 124 16:39:05 -368.014554 13.882312 BFGS: 125 16:39:05 -369.584492 14.436176 BFGS: 126 16:39:05 -371.147226 15.273166 BFGS: 127 16:39:05 -372.705269 15.776211 BFGS: 128 16:39:05 -374.252294 16.704835 BFGS: 129 16:39:05 -375.814035 17.247687 BFGS: 130 16:39:05 -377.368331 18.199178 BFGS: 131 16:39:06 -378.956115 18.916206 BFGS: 132 16:39:06 -380.548204 19.887646 BFGS: 133 16:39:06 -382.183154 20.802886 BFGS: 134 16:39:06 -383.829595 21.851649 BFGS: 135 16:39:06 -385.498204 22.935474 BFGS: 136 16:39:06 -387.167442 24.078332 BFGS: 137 16:39:06 -388.840632 25.261080 BFGS: 138 16:39:06 -390.504825 26.459474 BFGS: 139 16:39:06 -392.165326 27.670058 BFGS: 140 16:39:07 -393.811823 28.849098 BFGS: 141 16:39:07 -395.449396 30.009521 BFGS: 142 16:39:07 -397.071535 31.087095 BFGS: 143 16:39:07 -398.686170 32.143002 BFGS: 144 16:39:07 -400.280390 33.052952 BFGS: 145 16:39:07 -401.873274 34.052836 BFGS: 146 16:39:07 -403.425539 34.714779 BFGS: 147 16:39:07 -404.986977 35.815872 BFGS: 148 16:39:08 -406.479964 36.274553 BFGS: 149 16:39:08 -407.976101 37.264510 BFGS: 150 16:39:08 -409.432173 38.238687 BFGS: 151 16:39:08 -410.894620 39.790199 BFGS: 152 16:39:08 -412.360254 41.204628 BFGS: 153 16:39:08 -413.857985 42.546721 BFGS: 154 16:39:08 -415.383765 43.692786 BFGS: 155 16:39:08 -416.956335 44.841307 BFGS: 156 16:39:09 -418.526574 45.604688 BFGS: 157 16:39:09 -420.075497 46.602264 BFGS: 158 16:39:09 -421.591407 46.806923 BFGS: 159 16:39:09 -423.060498 47.706008 BFGS: 160 16:39:09 -424.475091 47.584087 BFGS: 161 16:39:09 -425.829478 48.063669 BFGS: 162 16:39:09 -427.128056 47.995239 BFGS: 163 16:39:10 -428.378983 48.126853 BFGS: 164 16:39:10 -429.589550 48.067950 BFGS: 165 16:39:10 -430.774884 48.924825 BFGS: 166 16:39:10 -431.937368 49.941668 BFGS: 167 16:39:10 -433.092641 50.948955 BFGS: 168 16:39:10 -434.240812 51.962930 BFGS: 169 16:39:10 -435.387847 53.009231 BFGS: 170 16:39:10 -436.537080 54.062891 BFGS: 171 16:39:10 -437.692098 55.146821 BFGS: 172 16:39:11 -438.852890 56.210789 BFGS: 173 16:39:11 -440.026143 57.328866 BFGS: 174 16:39:11 -441.206874 58.436607 BFGS: 175 16:39:11 -442.405927 59.600564 BFGS: 176 16:39:11 -443.615171 60.738667 BFGS: 177 16:39:11 -444.847983 61.922796 BFGS: 178 16:39:11 -446.072637 63.219153 BFGS: 179 16:39:12 -447.298014 64.608615 BFGS: 180 16:39:12 -448.522999 66.086174 BFGS: 181 16:39:12 -449.739039 67.640316 BFGS: 182 16:39:12 -450.959336 69.312769 BFGS: 183 16:39:12 -452.173128 71.025481 BFGS: 184 16:39:12 -453.396302 72.810442 BFGS: 185 16:39:13 -454.631805 74.649566 BFGS: 186 16:39:13 -455.890009 76.489883 BFGS: 187 16:39:13 -457.191059 78.362896 BFGS: 188 16:39:13 -458.474406 80.063792 BFGS: 189 16:39:13 -459.705828 81.678160 BFGS: 190 16:39:13 -460.902780 83.025784 BFGS: 191 16:39:13 -462.064604 84.274025 BFGS: 192 16:39:14 -463.198333 85.330776 BFGS: 193 16:39:14 -464.309433 86.321463 BFGS: 194 16:39:14 -465.402444 87.194715 BFGS: 195 16:39:14 -466.484043 88.049368 BFGS: 196 16:39:14 -467.555233 88.849643 BFGS: 197 16:39:14 -468.624377 89.659817 BFGS: 198 16:39:14 -469.690083 90.465468 BFGS: 199 16:39:14 -470.763754 91.273853 BFGS: 200 16:39:15 -471.841963 92.069322 BFGS: 201 16:39:15 -472.935039 92.872330 BFGS: 202 16:39:15 -474.040360 93.643717 BFGS: 203 16:39:15 -475.167047 94.390091 BFGS: 204 16:39:15 -476.300676 95.125714 BFGS: 205 16:39:15 -477.459369 95.855456 BFGS: 206 16:39:16 -478.639567 96.527368 BFGS: 207 16:39:16 -479.853292 97.165694 BFGS: 208 16:39:16 -481.096291 97.731086 BFGS: 209 16:39:16 -482.383063 98.257683 BFGS: 210 16:39:16 -483.701652 98.674515 BFGS: 211 16:39:16 -485.069259 99.052451 BFGS: 212 16:39:17 -486.484100 99.269203 BFGS: 213 16:39:17 -487.957370 99.408940 BFGS: 214 16:39:17 -489.487557 99.345529 BFGS: 215 16:39:17 -491.086738 99.164530 BFGS: 216 16:39:17 -492.755488 98.730491 BFGS: 217 16:39:17 -494.496408 98.137350 BFGS: 218 16:39:17 -496.309728 97.284518 BFGS: 219 16:39:18 -498.208458 96.207945 BFGS: 220 16:39:18 -500.190682 94.839174 BFGS: 221 16:39:18 -502.259503 93.197991 BFGS: 222 16:39:18 -504.415575 91.282234 BFGS: 223 16:39:18 -506.664537 89.086782 BFGS: 224 16:39:18 -508.998487 86.617488 BFGS: 225 16:39:18 -511.422579 83.883518 BFGS: 226 16:39:18 -513.946874 80.851983 BFGS: 227 16:39:19 -516.577785 77.526593 BFGS: 228 16:39:19 -519.309157 73.935851 BFGS: 229 16:39:19 -522.156319 70.049918 BFGS: 230 16:39:19 -525.077521 65.950394 BFGS: 231 16:39:19 -528.057191 61.694736 BFGS: 232 16:39:20 -531.055237 57.377780 BFGS: 233 16:39:20 -534.128450 52.920439 BFGS: 234 16:39:20 -537.189174 48.585207 BFGS: 235 16:39:20 -540.367012 53.101759 BFGS: 236 16:39:21 -543.490270 56.624188 BFGS: 237 16:39:21 -546.872289 61.511486 BFGS: 238 16:39:21 -550.164827 63.852181 BFGS: 239 16:39:21 -553.690037 67.329920 BFGS: 240 16:39:22 -557.196200 68.589365 BFGS: 241 16:39:22 -560.788834 70.065531 BFGS: 242 16:39:22 -564.389522 70.178697 BFGS: 243 16:39:23 -567.975284 70.104789 BFGS: 244 16:39:23 -571.462909 69.344199 BFGS: 245 16:39:23 -574.837840 68.385991 BFGS: 246 16:39:23 -578.056902 67.092439 BFGS: 247 16:39:24 -581.140016 65.637973 BFGS: 248 16:39:24 -584.084566 63.963520 BFGS: 249 16:39:24 -586.934044 62.054428 BFGS: 250 16:39:24 -589.682271 59.893328 BFGS: 251 16:39:25 -592.370255 57.399427 BFGS: 252 16:39:25 -594.984424 54.606016 BFGS: 253 16:39:25 -597.527823 51.535781 BFGS: 254 16:39:25 -599.986027 48.298626 BFGS: 255 16:39:26 -602.355307 44.974753 BFGS: 256 16:39:26 -604.614205 41.729481 BFGS: 257 16:39:26 -606.779199 38.538725 BFGS: 258 16:39:26 -608.838481 35.520604 BFGS: 259 16:39:27 -610.817996 32.584474 BFGS: 260 16:39:27 -612.699394 29.852790 BFGS: 261 16:39:27 -614.513951 27.192314 BFGS: 262 16:39:27 -616.250575 24.710840 BFGS: 263 16:39:27 -617.938579 22.855686 BFGS: 264 16:39:28 -619.552914 23.718508 BFGS: 265 16:39:28 -621.147913 24.077593 BFGS: 266 16:39:28 -622.684146 25.168799 BFGS: 267 16:39:28 -624.219472 25.524982 BFGS: 268 16:39:29 -625.720096 26.632263 BFGS: 269 16:39:29 -627.237251 26.939276 BFGS: 270 16:39:29 -628.745048 27.836795 BFGS: 271 16:39:29 -630.279177 27.964579 BFGS: 272 16:39:30 -631.834781 28.429657 BFGS: 273 16:39:30 -633.425512 28.222686 BFGS: 274 16:39:30 -635.052055 28.175509 BFGS: 275 16:39:31 -636.693443 27.623752 BFGS: 276 16:39:31 -638.354519 27.164910 BFGS: 277 16:39:31 -639.981903 26.511285 BFGS: 278 16:39:31 -641.595974 25.953160 BFGS: 279 16:39:32 -643.159358 25.398658 BFGS: 280 16:39:32 -644.704117 24.904166 BFGS: 281 16:39:32 -646.196009 24.496488 BFGS: 282 16:39:33 -647.681487 24.095722 BFGS: 283 16:39:33 -649.123164 23.772412 BFGS: 284 16:39:33 -650.569056 23.420598 BFGS: 285 16:39:33 -651.978595 23.148239 BFGS: 286 16:39:33 -653.396950 22.829841 BFGS: 287 16:39:34 -654.794186 22.605877 BFGS: 288 16:39:34 -656.209130 23.729743 BFGS: 289 16:39:34 -657.608053 24.821860 BFGS: 290 16:39:34 -659.034359 25.797083 BFGS: 291 16:39:35 -660.453369 26.742996 BFGS: 292 16:39:35 -661.910202 27.551933 BFGS: 293 16:39:35 -663.360277 28.331190 BFGS: 294 16:39:35 -664.852034 28.932271 BFGS: 295 16:39:36 -666.338322 29.484273 BFGS: 296 16:39:36 -667.883758 29.763387 BFGS: 297 16:39:36 -669.414630 29.973898 BFGS: 298 16:39:36 -671.020242 29.704485 BFGS: 299 16:39:37 -672.582962 29.352615 BFGS: 300 16:39:37 -674.222329 28.160641 BFGS: 301 16:39:37 -675.765832 26.982999 BFGS: 302 16:39:38 -677.328092 24.608475 BFGS: 303 16:39:38 -678.798583 22.840804 BFGS: 304 16:39:38 -680.180474 21.910807 BFGS: 305 16:39:38 -681.568068 21.892103 BFGS: 306 16:39:39 -682.857432 21.505103 BFGS: 307 16:39:39 -684.169117 21.216424 BFGS: 308 16:39:39 -685.409344 21.568112 BFGS: 309 16:39:39 -686.653457 22.518235 BFGS: 310 16:39:40 -687.844886 23.444751 BFGS: 311 16:39:40 -689.019339 24.453743 BFGS: 312 16:39:40 -690.145955 25.445566 BFGS: 313 16:39:40 -691.247985 26.479441 BFGS: 314 16:39:41 -692.308604 27.522800 BFGS: 315 16:39:41 -693.339595 28.560228 BFGS: 316 16:39:41 -694.336732 29.578144 BFGS: 317 16:39:41 -695.305747 30.561789 BFGS: 318 16:39:41 -696.253171 31.489740 BFGS: 319 16:39:41 -697.183128 32.335825 BFGS: 320 16:39:41 -698.108350 33.101419 BFGS: 321 16:39:41 -699.033482 33.722725 BFGS: 322 16:39:41 -699.974477 34.173503 BFGS: 323 16:39:42 -700.934463 34.416562 BFGS: 324 16:39:42 -701.925897 34.429584 BFGS: 325 16:39:42 -702.954287 34.166814 BFGS: 326 16:39:42 -704.021978 33.615261 BFGS: 327 16:39:43 -705.125056 32.772808 BFGS: 328 16:39:43 -706.256235 31.621767 BFGS: 329 16:39:43 -707.371307 30.206000 BFGS: 330 16:39:43 -708.441463 28.592196 BFGS: 331 16:39:44 -709.459974 26.839465 BFGS: 332 16:39:44 -710.415112 25.016655 BFGS: 333 16:39:44 -711.311128 23.153309 BFGS: 334 16:39:45 -712.139842 21.295682 BFGS: 335 16:39:45 -712.911329 19.488881 BFGS: 336 16:39:45 -713.626410 17.786872 BFGS: 337 16:39:46 -714.295029 17.494328 BFGS: 338 16:39:46 -714.920390 17.592675 BFGS: 339 16:39:46 -715.511785 17.645809 BFGS: 340 16:39:46 -716.070792 17.642355 BFGS: 341 16:39:47 -716.604176 17.617593 BFGS: 342 16:39:47 -717.112223 17.546300 BFGS: 343 16:39:47 -717.600756 17.467056 BFGS: 344 16:39:48 -718.067896 17.354987 BFGS: 345 16:39:48 -718.518794 17.240904 BFGS: 346 16:39:48 -718.952643 17.105526 BFGS: 347 16:39:49 -719.371978 16.970199 BFGS: 348 16:39:49 -719.778183 16.830570 BFGS: 349 16:39:49 -720.171892 16.685715 BFGS: 350 16:39:49 -720.555117 16.536864 BFGS: 351 16:39:50 -720.927971 16.383893 BFGS: 352 16:39:50 -721.293149 16.231853 BFGS: 353 16:39:50 -721.650676 16.078309 BFGS: 354 16:39:51 -722.001937 15.914920 BFGS: 355 16:39:51 -722.348149 15.748077 BFGS: 356 16:39:51 -722.689911 15.572298 BFGS: 357 16:39:51 -723.028070 15.389506 BFGS: 358 16:39:52 -723.363573 15.199791 BFGS: 359 16:39:52 -723.696752 15.002454 BFGS: 360 16:39:52 -724.028899 14.790488 BFGS: 361 16:39:53 -724.360671 14.566064 BFGS: 362 16:39:53 -724.692640 14.340882 BFGS: 363 16:39:53 -725.024511 14.093005 BFGS: 364 16:39:53 -725.358745 13.840543 BFGS: 365 16:39:54 -725.694333 13.565627 BFGS: 366 16:39:54 -726.033247 13.288003 BFGS: 367 16:39:54 -726.374017 12.993939 BFGS: 368 16:39:55 -726.719002 12.695289 BFGS: 369 16:39:55 -727.067631 12.384677 BFGS: 370 16:39:55 -727.420398 12.071875 BFGS: 371 16:39:56 -727.777884 11.748063 BFGS: 372 16:39:56 -728.140747 11.421692 BFGS: 373 16:39:56 -728.509055 11.089410 BFGS: 374 16:39:57 -728.882224 10.754109 BFGS: 375 16:39:57 -729.261888 10.719015 BFGS: 376 16:39:57 -729.647638 10.815340 BFGS: 377 16:39:57 -730.039559 10.902449 BFGS: 378 16:39:57 -730.439032 11.000625 BFGS: 379 16:39:58 -730.845102 11.079403 BFGS: 380 16:39:58 -731.258812 11.159101 BFGS: 381 16:39:58 -731.679888 11.242567 BFGS: 382 16:39:58 -732.109153 11.325524 BFGS: 383 16:39:59 -732.546257 11.402406 BFGS: 384 16:39:59 -732.991986 11.475410 BFGS: 385 16:39:59 -733.446476 11.546085 BFGS: 386 16:39:59 -733.910203 11.615132 BFGS: 387 16:39:59 -734.383118 11.680852 BFGS: 388 16:40:00 -734.865672 11.743545 BFGS: 389 16:40:00 -735.357582 11.805187 BFGS: 390 16:40:00 -735.859337 11.866896 BFGS: 391 16:40:00 -736.370511 11.916131 BFGS: 392 16:40:01 -736.893094 11.970532 BFGS: 393 16:40:01 -737.426173 12.026276 BFGS: 394 16:40:01 -737.970031 12.066104 BFGS: 395 16:40:01 -738.526042 12.113110 BFGS: 396 16:40:02 -739.092972 12.152248 BFGS: 397 16:40:02 -739.672614 12.185778 BFGS: 398 16:40:02 -740.264941 12.227102 BFGS: 399 16:40:02 -740.868951 12.252973 BFGS: 400 16:40:03 -741.487001 12.288948 BFGS: 401 16:40:03 -742.117061 12.317765 BFGS: 402 16:40:03 -742.761575 12.349068 BFGS: 403 16:40:04 -743.419250 12.372452 BFGS: 404 16:40:04 -744.092468 12.408145 BFGS: 405 16:40:04 -744.779424 12.434702 BFGS: 406 16:40:05 -745.482765 12.499408 BFGS: 407 16:40:05 -746.198442 12.540084 BFGS: 408 16:40:05 -746.931100 12.612440 BFGS: 409 16:40:05 -747.669346 12.683377 BFGS: 410 16:40:06 -748.389142 12.781122 BFGS: 411 16:40:06 -749.085317 12.889395 BFGS: 412 16:40:06 -749.763228 13.008028 BFGS: 413 16:40:06 -750.419947 13.132113 BFGS: 414 16:40:07 -751.059914 13.272603 BFGS: 415 16:40:07 -751.684523 13.408505 BFGS: 416 16:40:07 -752.298676 13.545578 BFGS: 417 16:40:08 -752.902606 13.673684 BFGS: 418 16:40:08 -753.501038 13.799058 BFGS: 419 16:40:08 -754.095676 13.889382 BFGS: 420 16:40:08 -754.687353 13.968528 BFGS: 421 16:40:09 -755.277936 14.015452 BFGS: 422 16:40:09 -755.868009 14.029799 BFGS: 423 16:40:09 -756.456911 13.997961 BFGS: 424 16:40:10 -757.045308 13.944916 BFGS: 425 16:40:10 -757.631318 13.839951 BFGS: 426 16:40:10 -758.215296 13.694728 BFGS: 427 16:40:10 -758.795178 13.499558 BFGS: 428 16:40:11 -759.370327 13.248052 BFGS: 429 16:40:11 -759.938382 12.995074 BFGS: 430 16:40:11 -760.501687 13.209258 BFGS: 431 16:40:12 -761.054680 13.416534 BFGS: 432 16:40:12 -761.598673 13.602393 BFGS: 433 16:40:12 -762.130559 13.774913 BFGS: 434 16:40:13 -762.652585 13.899825 BFGS: 435 16:40:13 -763.160515 13.965631 BFGS: 436 16:40:13 -763.659834 13.935360 BFGS: 437 16:40:13 -764.147250 13.784239 BFGS: 438 16:40:13 -764.630084 13.385143 BFGS: 439 16:40:14 -765.112541 12.645223 BFGS: 440 16:40:14 -765.539783 11.415103 BFGS: 441 16:40:14 -765.859303 9.920877 BFGS: 442 16:40:15 -766.095751 8.344523 BFGS: 443 16:40:15 -766.276698 6.958732 BFGS: 444 16:40:15 -766.420122 5.816458 BFGS: 445 16:40:16 -766.539639 4.944336 BFGS: 446 16:40:16 -766.622539 4.791605 BFGS: 447 16:40:16 -766.672210 4.297352 BFGS: 448 16:40:17 -766.717376 4.327018 BFGS: 449 16:40:17 -766.782528 4.321909 BFGS: 450 16:40:17 -766.846024 4.143155 BFGS: 451 16:40:17 -766.894269 3.583670 BFGS: 452 16:40:18 -766.941289 2.847521 BFGS: 453 16:40:18 -767.007618 2.590832 BFGS: 454 16:40:18 -767.094868 2.676083 BFGS: 455 16:40:19 -767.191469 2.925260 BFGS: 456 16:40:19 -767.260430 2.749935 BFGS: 457 16:40:19 -767.299594 2.309257 BFGS: 458 16:40:20 -767.320440 1.788226 BFGS: 459 16:40:20 -767.337078 1.828659 BFGS: 460 16:40:20 -767.355048 1.809257 BFGS: 461 16:40:20 -767.368861 1.607793 BFGS: 462 16:40:21 -767.378155 1.386841 BFGS: 463 16:40:21 -767.385203 1.206356 BFGS: 464 16:40:21 -767.391706 1.012781 BFGS: 465 16:40:21 -767.397280 0.943481 BFGS: 466 16:40:21 -767.401387 0.946232 BFGS: 467 16:40:21 -767.404650 0.911650 BFGS: 468 16:40:21 -767.407715 0.856459 BFGS: 469 16:40:21 -767.411299 0.885543 BFGS: 470 16:40:22 -767.415708 1.001086 BFGS: 471 16:40:22 -767.421537 1.105821 BFGS: 472 16:40:22 -767.428888 1.069020 BFGS: 473 16:40:22 -767.436251 0.844799 BFGS: 474 16:40:23 -767.441131 0.576234 BFGS: 475 16:40:23 -767.443489 0.521856 BFGS: 476 16:40:23 -767.444472 0.444116 BFGS: 477 16:40:24 -767.444971 0.427090 BFGS: 478 16:40:24 -767.445218 0.420148 BFGS: 479 16:40:24 -767.445391 0.410803 BFGS: 480 16:40:24 -767.445604 0.397494 BFGS: 481 16:40:25 -767.446047 0.372286 BFGS: 482 16:40:25 -767.447089 0.319967 BFGS: 483 16:40:25 -767.449318 0.318158 BFGS: 484 16:40:25 -767.452995 0.333220 BFGS: 485 16:40:26 -767.456753 0.281353 BFGS: 486 16:40:26 -767.458298 0.156629 BFGS: 487 16:40:26 -767.458551 0.110585 BFGS: 488 16:40:26 -767.458568 0.103064 BFGS: 489 16:40:27 -767.458577 0.099890 BFGS: 490 16:40:27 -767.458590 0.096747 BFGS: 491 16:40:27 -767.458611 0.093770 BFGS: 492 16:40:27 -767.458649 0.090915 BFGS: 493 16:40:28 -767.458726 0.103974 BFGS: 494 16:40:28 -767.458887 0.123819 BFGS: 495 16:40:28 -767.459174 0.134693 BFGS: 496 16:40:29 -767.459530 0.116294 BFGS: 497 16:40:29 -767.459746 0.085131 BFGS: 498 16:40:29 -767.459799 0.092994 BFGS: 499 16:40:29 -767.459807 0.094532 BFGS: 500 16:40:30 -767.459810 0.094839 BFGS: 501 16:40:30 -767.459821 0.096125 BFGS: 502 16:40:30 -767.459843 0.096912 BFGS: 503 16:40:31 -767.459902 0.097042 BFGS: 504 16:40:31 -767.460034 0.107380 BFGS: 505 16:40:31 -767.460300 0.128653 BFGS: 506 16:40:32 -767.460698 0.113263 BFGS: 507 16:40:32 -767.460781 0.054271 BFGS: 508 16:40:32 -767.461258 0.039308 BFGS: 509 16:40:32 -767.461313 0.015009 BFGS: 510 16:40:33 -767.461328 0.001089 BFGS: 511 16:40:33 -767.461328 0.000421 BFGS: 512 16:40:33 -767.461328 0.000068 BFGS: 513 16:40:34 -767.461328 0.000011 BFGS: 514 16:40:34 -767.461328 0.000002 BFGS: 515 16:40:34 -767.461328 0.000000 BFGS: 516 16:40:35 -767.461328 0.000000 BFGS: 517 16:40:35 -767.461328 0.000000 BFGS: 518 16:40:35 -767.461328 0.000000 BFGS: 519 16:40:36 -767.461328 0.000000 Minimization converged after 519 steps. Maximum force component: 8.428362019592683e-09 eV/Angstrom Maximum stress component: 5.252838276089588e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.94758384 0.25 0.16875561] [0.05241616 0.75 0.83124439] [0.29143752 0.25 0.1464946 ] [0.70856248 0.75 0.8535054 ] [0.1943966 0.54500824 0.61281323] [0.8056034 0.04500824 0.38718677] [0.8056034 0.45499176 0.38718677] [0.1943966 0.95499176 0.61281323] [0.16871406 0.44062728 0.36010163] [0.83128594 0.94062728 0.63989837] [0.83128594 0.55937272 0.63989837] [0.16871406 0.05937272 0.36010163] [0.3457017 0.25 0.5662154 ] [0.6542983 0.75 0.4337846 ] [0.76431539 0.25 0.67941749] [0.23568461 0.75 0.32058251] [0.70794466 0.47489818 0.07037569] [0.29205534 0.97489818 0.92962431] [0.29205534 0.52510182 0.92962431] [0.70794466 0.02510182 0.07037569]] cellpar = Cell([[3.100472151070192, 9.048865350076514e-17, 2.442456316943084], [5.327680018381426e-18, 5.370731823687741, 5.164394599011981e-18], [0.19017231279561486, 6.206724424272032e-17, 4.384886086158736]]) forces = [[-8.42836202e-09 -2.56701552e-25 -7.44260757e-09] [ 8.42836202e-09 2.56701552e-25 7.44260757e-09] [ 7.70319591e-09 1.75471676e-25 2.37035712e-09] [-7.70319591e-09 -1.75471676e-25 -2.37035712e-09] [ 1.98207303e-09 5.98323316e-10 8.35275369e-10] [-1.98207303e-09 5.98323316e-10 -8.35275369e-10] [-1.98207303e-09 -5.98323316e-10 -8.35275369e-10] [ 1.98207303e-09 -5.98323316e-10 8.35275369e-10] [-6.01031458e-10 -1.95796133e-09 -2.52038960e-09] [ 6.01031458e-10 -1.95796133e-09 2.52038960e-09] [ 6.01031458e-10 1.95796133e-09 2.52038960e-09] [-6.01031458e-10 1.95796133e-09 -2.52038960e-09] [ 7.66176020e-09 9.37816557e-26 -3.69370426e-09] [-7.66176020e-09 -9.37901292e-26 3.69370426e-09] [-4.07087926e-09 -4.86842629e-26 2.05303779e-09] [ 4.07087926e-09 4.86164748e-26 -2.05303779e-09] [-1.39281127e-09 -3.01591288e-09 2.34230431e-09] [ 1.39281127e-09 -3.01591288e-09 -2.34230431e-09] [ 1.39281127e-09 3.01591288e-09 -2.34230431e-09] [-1.39281127e-09 3.01591288e-09 2.34230431e-09]] stress = [-1.42751059e-10 3.03993856e-10 5.25283828e-10 -6.76512129e-26 -3.03968623e-10 1.31089094e-27] energy per atom = -38.37306640542286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0