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 15:29:49 -150.377714 10.402619 BFGS: 1 15:29:49 -154.084930 2.849330 BFGS: 2 15:29:50 -153.816402 11.017732 BFGS: 3 15:29:50 -155.437987 5.288568 BFGS: 4 15:29:50 -157.426114 5.616687 BFGS: 5 15:29:50 -159.410300 8.579530 BFGS: 6 15:29:50 -161.145784 10.887630 BFGS: 7 15:29:50 -163.105430 13.050848 BFGS: 8 15:29:50 -164.427050 16.128275 BFGS: 9 15:29:50 -166.186709 17.886600 BFGS: 10 15:29:50 -168.067856 19.078402 BFGS: 11 15:29:50 -170.110236 20.390772 BFGS: 12 15:29:50 -172.389977 21.134172 BFGS: 13 15:29:50 -174.906016 22.177317 BFGS: 14 15:29:50 -177.568720 22.358810 BFGS: 15 15:29:50 -180.383837 23.201576 BFGS: 16 15:29:50 -183.401233 21.578787 BFGS: 17 15:29:50 -186.075156 19.382758 BFGS: 18 15:29:50 -187.921777 14.869446 BFGS: 19 15:29:50 -188.900919 10.726603 BFGS: 20 15:29:50 -189.618187 9.743794 BFGS: 21 15:29:50 -190.210494 11.512671 BFGS: 22 15:29:50 -190.752979 11.546095 BFGS: 23 15:29:51 -191.250145 11.520727 BFGS: 24 15:29:51 -191.722679 11.009030 BFGS: 25 15:29:51 -192.175993 10.635506 BFGS: 26 15:29:51 -192.619744 10.183712 BFGS: 27 15:29:51 -193.059400 9.828702 BFGS: 28 15:29:51 -193.498254 9.474670 BFGS: 29 15:29:51 -193.938832 9.168481 BFGS: 30 15:29:51 -194.380534 8.836480 BFGS: 31 15:29:51 -194.823503 8.492140 BFGS: 32 15:29:51 -195.268083 8.162702 BFGS: 33 15:29:52 -195.717693 7.830376 BFGS: 34 15:29:52 -196.173778 7.503681 BFGS: 35 15:29:52 -196.640832 7.185581 BFGS: 36 15:29:52 -197.122409 6.863896 BFGS: 37 15:29:52 -197.622561 6.556559 BFGS: 38 15:29:52 -198.147890 6.380458 BFGS: 39 15:29:52 -198.705197 6.385298 BFGS: 40 15:29:52 -199.303219 6.403570 BFGS: 41 15:29:52 -199.953424 6.418555 BFGS: 42 15:29:52 -200.670236 6.436263 BFGS: 43 15:29:52 -201.473017 6.450021 BFGS: 44 15:29:52 -202.388973 6.459203 BFGS: 45 15:29:52 -203.455761 6.464531 BFGS: 46 15:29:52 -204.719695 6.456901 BFGS: 47 15:29:52 -206.249746 6.437031 BFGS: 48 15:29:52 -208.142942 6.412336 BFGS: 49 15:29:52 -210.541564 6.758275 BFGS: 50 15:29:52 -213.623284 7.436093 BFGS: 51 15:29:53 -217.307048 8.505643 BFGS: 52 15:29:53 -221.554212 9.838712 BFGS: 53 15:29:53 -226.292322 10.826772 BFGS: 54 15:29:53 -231.063629 9.912966 BFGS: 55 15:29:53 -234.563825 7.877330 BFGS: 56 15:29:53 -235.888434 7.560375 BFGS: 57 15:29:53 -236.902479 7.762544 BFGS: 58 15:29:53 -237.825676 8.395001 BFGS: 59 15:29:54 -238.715089 8.961326 BFGS: 60 15:29:54 -239.594212 9.493456 BFGS: 61 15:29:54 -240.473331 10.029512 BFGS: 62 15:29:54 -241.369287 10.513924 BFGS: 63 15:29:54 -242.302724 10.912566 BFGS: 64 15:29:54 -243.298565 11.185611 BFGS: 65 15:29:54 -244.382169 11.452437 BFGS: 66 15:29:55 -245.566060 11.709986 BFGS: 67 15:29:55 -246.850541 11.869772 BFGS: 68 15:29:55 -248.227630 11.944322 BFGS: 69 15:29:55 -249.690066 11.941744 BFGS: 70 15:29:55 -251.230269 11.892362 BFGS: 71 15:29:55 -252.841637 11.794707 BFGS: 72 15:29:55 -254.518645 11.674459 BFGS: 73 15:29:55 -256.262589 11.526913 BFGS: 74 15:29:56 -258.070997 11.358346 BFGS: 75 15:29:56 -259.948973 11.319275 BFGS: 76 15:29:56 -261.902224 11.798986 BFGS: 77 15:29:56 -263.940368 12.273631 BFGS: 78 15:29:56 -266.076320 12.752358 BFGS: 79 15:29:56 -268.323565 13.218542 BFGS: 80 15:29:57 -270.714025 13.685901 BFGS: 81 15:29:57 -273.278883 14.155478 BFGS: 82 15:29:57 -276.063014 14.632189 BFGS: 83 15:29:57 -279.119187 15.113561 BFGS: 84 15:29:57 -282.508255 15.600708 BFGS: 85 15:29:57 -286.279117 16.093237 BFGS: 86 15:29:58 -290.477136 16.598640 BFGS: 87 15:29:58 -295.153597 17.141060 BFGS: 88 15:29:58 -299.852782 17.705271 BFGS: 89 15:29:58 -302.701400 17.907696 BFGS: 90 15:29:58 -304.869708 18.016819 BFGS: 91 15:29:59 -306.857723 18.116838 BFGS: 92 15:29:59 -308.769383 18.208241 BFGS: 93 15:29:59 -310.642912 18.284107 BFGS: 94 15:29:59 -312.499259 18.339518 BFGS: 95 15:29:59 -314.357684 18.380753 BFGS: 96 15:30:00 -316.225166 18.403946 BFGS: 97 15:30:00 -318.117924 18.403233 BFGS: 98 15:30:00 -320.032139 18.373323 BFGS: 99 15:30:00 -321.986564 18.326502 BFGS: 100 15:30:00 -323.957795 18.241051 BFGS: 101 15:30:01 -325.973915 18.146456 BFGS: 102 15:30:01 -327.997495 18.004048 BFGS: 103 15:30:01 -330.061897 17.851806 BFGS: 104 15:30:01 -332.130596 17.657773 BFGS: 105 15:30:01 -334.229995 17.460003 BFGS: 106 15:30:02 -336.321591 17.227711 BFGS: 107 15:30:02 -338.423160 17.003000 BFGS: 108 15:30:02 -340.483196 16.745773 BFGS: 109 15:30:02 -342.519000 16.531363 BFGS: 110 15:30:02 -344.472775 16.275731 BFGS: 111 15:30:02 -346.379287 16.076369 BFGS: 112 15:30:03 -348.197051 15.788315 BFGS: 113 15:30:03 -349.971121 15.606883 BFGS: 114 15:30:03 -351.696617 15.326845 BFGS: 115 15:30:03 -353.381079 15.092986 BFGS: 116 15:30:03 -355.053234 14.820451 BFGS: 117 15:30:03 -356.698732 14.541115 BFGS: 118 15:30:04 -358.346249 14.228769 BFGS: 119 15:30:04 -359.975184 13.893248 BFGS: 120 15:30:04 -361.606480 13.514954 BFGS: 121 15:30:04 -363.221700 13.069020 BFGS: 122 15:30:04 -364.834257 12.577775 BFGS: 123 15:30:04 -366.428031 13.134318 BFGS: 124 15:30:04 -368.014554 13.882312 BFGS: 125 15:30:04 -369.584492 14.436176 BFGS: 126 15:30:05 -371.147226 15.273166 BFGS: 127 15:30:05 -372.705269 15.776211 BFGS: 128 15:30:05 -374.252294 16.704835 BFGS: 129 15:30:05 -375.814035 17.247687 BFGS: 130 15:30:05 -377.368331 18.199178 BFGS: 131 15:30:05 -378.956115 18.916206 BFGS: 132 15:30:05 -380.548204 19.887646 BFGS: 133 15:30:06 -382.183154 20.802886 BFGS: 134 15:30:06 -383.829595 21.851649 BFGS: 135 15:30:06 -385.498204 22.935474 BFGS: 136 15:30:06 -387.167442 24.078332 BFGS: 137 15:30:06 -388.840632 25.261080 BFGS: 138 15:30:07 -390.504825 26.459474 BFGS: 139 15:30:07 -392.165326 27.670058 BFGS: 140 15:30:07 -393.811823 28.849098 BFGS: 141 15:30:07 -395.449396 30.009521 BFGS: 142 15:30:08 -397.071535 31.087095 BFGS: 143 15:30:08 -398.686170 32.143002 BFGS: 144 15:30:08 -400.280390 33.052952 BFGS: 145 15:30:08 -401.873274 34.052836 BFGS: 146 15:30:09 -403.425539 34.714779 BFGS: 147 15:30:09 -404.986977 35.815872 BFGS: 148 15:30:09 -406.479964 36.274553 BFGS: 149 15:30:09 -407.976101 37.264510 BFGS: 150 15:30:10 -409.432173 38.238687 BFGS: 151 15:30:10 -410.894620 39.790199 BFGS: 152 15:30:10 -412.360254 41.204628 BFGS: 153 15:30:10 -413.857985 42.546721 BFGS: 154 15:30:10 -415.383765 43.692786 BFGS: 155 15:30:10 -416.956335 44.841307 BFGS: 156 15:30:10 -418.526574 45.604688 BFGS: 157 15:30:11 -420.075497 46.602264 BFGS: 158 15:30:11 -421.591407 46.806923 BFGS: 159 15:30:11 -423.060498 47.706008 BFGS: 160 15:30:11 -424.475091 47.584087 BFGS: 161 15:30:11 -425.829478 48.063669 BFGS: 162 15:30:11 -427.128056 47.995239 BFGS: 163 15:30:12 -428.378983 48.126853 BFGS: 164 15:30:12 -429.589550 48.067950 BFGS: 165 15:30:12 -430.774884 48.924825 BFGS: 166 15:30:12 -431.937368 49.941668 BFGS: 167 15:30:12 -433.092641 50.948955 BFGS: 168 15:30:12 -434.240812 51.962930 BFGS: 169 15:30:13 -435.387847 53.009231 BFGS: 170 15:30:13 -436.537080 54.062891 BFGS: 171 15:30:13 -437.692098 55.146821 BFGS: 172 15:30:13 -438.852890 56.210789 BFGS: 173 15:30:13 -440.026143 57.328866 BFGS: 174 15:30:13 -441.206874 58.436607 BFGS: 175 15:30:13 -442.405927 59.600564 BFGS: 176 15:30:13 -443.615171 60.738667 BFGS: 177 15:30:13 -444.847983 61.922796 BFGS: 178 15:30:14 -446.072637 63.219153 BFGS: 179 15:30:14 -447.298014 64.608615 BFGS: 180 15:30:14 -448.522999 66.086174 BFGS: 181 15:30:14 -449.739039 67.640316 BFGS: 182 15:30:14 -450.959336 69.312769 BFGS: 183 15:30:14 -452.173128 71.025481 BFGS: 184 15:30:14 -453.396302 72.810442 BFGS: 185 15:30:14 -454.631805 74.649566 BFGS: 186 15:30:14 -455.890009 76.489883 BFGS: 187 15:30:14 -457.191059 78.362896 BFGS: 188 15:30:14 -458.474406 80.063792 BFGS: 189 15:30:14 -459.705828 81.678160 BFGS: 190 15:30:15 -460.902780 83.025784 BFGS: 191 15:30:15 -462.064604 84.274025 BFGS: 192 15:30:15 -463.198333 85.330776 BFGS: 193 15:30:15 -464.309433 86.321463 BFGS: 194 15:30:15 -465.402444 87.194715 BFGS: 195 15:30:15 -466.484043 88.049368 BFGS: 196 15:30:15 -467.555233 88.849643 BFGS: 197 15:30:15 -468.624377 89.659817 BFGS: 198 15:30:15 -469.690083 90.465468 BFGS: 199 15:30:15 -470.763754 91.273853 BFGS: 200 15:30:15 -471.841963 92.069322 BFGS: 201 15:30:15 -472.935039 92.872330 BFGS: 202 15:30:16 -474.040360 93.643717 BFGS: 203 15:30:16 -475.167047 94.390091 BFGS: 204 15:30:16 -476.300676 95.125714 BFGS: 205 15:30:16 -477.459369 95.855456 BFGS: 206 15:30:16 -478.639567 96.527368 BFGS: 207 15:30:16 -479.853292 97.165694 BFGS: 208 15:30:16 -481.096291 97.731086 BFGS: 209 15:30:16 -482.383063 98.257683 BFGS: 210 15:30:16 -483.701652 98.674515 BFGS: 211 15:30:16 -485.069259 99.052451 BFGS: 212 15:30:16 -486.484100 99.269203 BFGS: 213 15:30:16 -487.957370 99.408940 BFGS: 214 15:30:16 -489.487557 99.345529 BFGS: 215 15:30:16 -491.086738 99.164530 BFGS: 216 15:30:17 -492.755488 98.730491 BFGS: 217 15:30:17 -494.496408 98.137350 BFGS: 218 15:30:17 -496.309728 97.284518 BFGS: 219 15:30:17 -498.208458 96.207945 BFGS: 220 15:30:17 -500.190682 94.839174 BFGS: 221 15:30:17 -502.259503 93.197991 BFGS: 222 15:30:17 -504.415575 91.282234 BFGS: 223 15:30:17 -506.664537 89.086782 BFGS: 224 15:30:17 -508.998487 86.617488 BFGS: 225 15:30:17 -511.422579 83.883518 BFGS: 226 15:30:17 -513.946874 80.851983 BFGS: 227 15:30:17 -516.577785 77.526593 BFGS: 228 15:30:17 -519.309157 73.935851 BFGS: 229 15:30:17 -522.156319 70.049918 BFGS: 230 15:30:17 -525.077521 65.950394 BFGS: 231 15:30:18 -528.057191 61.694736 BFGS: 232 15:30:18 -531.055237 57.377780 BFGS: 233 15:30:18 -534.128450 52.920439 BFGS: 234 15:30:18 -537.189174 48.585207 BFGS: 235 15:30:18 -540.367012 53.101759 BFGS: 236 15:30:18 -543.490270 56.624188 BFGS: 237 15:30:18 -546.872289 61.511486 BFGS: 238 15:30:18 -550.164827 63.852181 BFGS: 239 15:30:19 -553.690037 67.329920 BFGS: 240 15:30:19 -557.196200 68.589365 BFGS: 241 15:30:19 -560.788834 70.065531 BFGS: 242 15:30:19 -564.389522 70.178697 BFGS: 243 15:30:19 -567.975284 70.104789 BFGS: 244 15:30:19 -571.462909 69.344199 BFGS: 245 15:30:19 -574.837840 68.385991 BFGS: 246 15:30:19 -578.056902 67.092439 BFGS: 247 15:30:20 -581.140017 65.637973 BFGS: 248 15:30:20 -584.084566 63.963520 BFGS: 249 15:30:20 -586.934044 62.054428 BFGS: 250 15:30:20 -589.682271 59.893328 BFGS: 251 15:30:20 -592.370255 57.399427 BFGS: 252 15:30:21 -594.984424 54.606016 BFGS: 253 15:30:21 -597.527823 51.535781 BFGS: 254 15:30:21 -599.986027 48.298626 BFGS: 255 15:30:21 -602.355307 44.974753 BFGS: 256 15:30:21 -604.614205 41.729481 BFGS: 257 15:30:22 -606.779199 38.538725 BFGS: 258 15:30:22 -608.838482 35.520604 BFGS: 259 15:30:22 -610.817996 32.584474 BFGS: 260 15:30:23 -612.699394 29.852790 BFGS: 261 15:30:23 -614.513951 27.192314 BFGS: 262 15:30:23 -616.250575 24.710839 BFGS: 263 15:30:23 -617.938579 22.855686 BFGS: 264 15:30:24 -619.552914 23.718508 BFGS: 265 15:30:24 -621.147913 24.077593 BFGS: 266 15:30:24 -622.684146 25.168799 BFGS: 267 15:30:24 -624.219472 25.524982 BFGS: 268 15:30:25 -625.720096 26.632263 BFGS: 269 15:30:25 -627.237251 26.939276 BFGS: 270 15:30:25 -628.745048 27.836795 BFGS: 271 15:30:25 -630.279177 27.964579 BFGS: 272 15:30:25 -631.834781 28.429657 BFGS: 273 15:30:26 -633.425512 28.222686 BFGS: 274 15:30:26 -635.052055 28.175509 BFGS: 275 15:30:26 -636.693443 27.623752 BFGS: 276 15:30:26 -638.354518 27.164910 BFGS: 277 15:30:27 -639.981903 26.511285 BFGS: 278 15:30:27 -641.595974 25.953160 BFGS: 279 15:30:27 -643.159358 25.398658 BFGS: 280 15:30:27 -644.704117 24.904166 BFGS: 281 15:30:27 -646.196009 24.496488 BFGS: 282 15:30:27 -647.681487 24.095722 BFGS: 283 15:30:27 -649.123164 23.772412 BFGS: 284 15:30:28 -650.569056 23.420598 BFGS: 285 15:30:28 -651.978595 23.148239 BFGS: 286 15:30:28 -653.396950 22.829841 BFGS: 287 15:30:28 -654.794186 22.605877 BFGS: 288 15:30:28 -656.209130 23.729743 BFGS: 289 15:30:28 -657.608053 24.821860 BFGS: 290 15:30:29 -659.034359 25.797083 BFGS: 291 15:30:29 -660.453369 26.742996 BFGS: 292 15:30:29 -661.910202 27.551933 BFGS: 293 15:30:29 -663.360277 28.331190 BFGS: 294 15:30:29 -664.852034 28.932271 BFGS: 295 15:30:30 -666.338322 29.484273 BFGS: 296 15:30:30 -667.883758 29.763387 BFGS: 297 15:30:30 -669.414630 29.973898 BFGS: 298 15:30:30 -671.020242 29.704485 BFGS: 299 15:30:30 -672.582962 29.352615 BFGS: 300 15:30:30 -674.222329 28.160642 BFGS: 301 15:30:30 -675.765832 26.982999 BFGS: 302 15:30:30 -677.328092 24.608475 BFGS: 303 15:30:30 -678.798582 22.840805 BFGS: 304 15:30:31 -680.180474 21.910808 BFGS: 305 15:30:31 -681.568068 21.892103 BFGS: 306 15:30:31 -682.857432 21.505103 BFGS: 307 15:30:31 -684.169117 21.216424 BFGS: 308 15:30:31 -685.409344 21.568112 BFGS: 309 15:30:31 -686.653457 22.518235 BFGS: 310 15:30:31 -687.844886 23.444751 BFGS: 311 15:30:31 -689.019339 24.453743 BFGS: 312 15:30:31 -690.145955 25.445566 BFGS: 313 15:30:31 -691.247985 26.479441 BFGS: 314 15:30:32 -692.308604 27.522800 BFGS: 315 15:30:32 -693.339595 28.560228 BFGS: 316 15:30:32 -694.336732 29.578144 BFGS: 317 15:30:32 -695.305747 30.561789 BFGS: 318 15:30:32 -696.253171 31.489740 BFGS: 319 15:30:32 -697.183128 32.335825 BFGS: 320 15:30:32 -698.108350 33.101419 BFGS: 321 15:30:32 -699.033482 33.722725 BFGS: 322 15:30:33 -699.974477 34.173503 BFGS: 323 15:30:33 -700.934463 34.416562 BFGS: 324 15:30:33 -701.925897 34.429583 BFGS: 325 15:30:33 -702.954287 34.166814 BFGS: 326 15:30:34 -704.021978 33.615261 BFGS: 327 15:30:34 -705.125056 32.772808 BFGS: 328 15:30:34 -706.256235 31.621767 BFGS: 329 15:30:34 -707.371307 30.205999 BFGS: 330 15:30:35 -708.441463 28.592196 BFGS: 331 15:30:35 -709.459974 26.839465 BFGS: 332 15:30:35 -710.415112 25.016654 BFGS: 333 15:30:35 -711.311128 23.153308 BFGS: 334 15:30:36 -712.139842 21.295682 BFGS: 335 15:30:36 -712.911329 19.488880 BFGS: 336 15:30:36 -713.626410 17.786872 BFGS: 337 15:30:36 -714.295029 17.494328 BFGS: 338 15:30:36 -714.920390 17.592675 BFGS: 339 15:30:37 -715.511785 17.645809 BFGS: 340 15:30:37 -716.070792 17.642355 BFGS: 341 15:30:37 -716.604176 17.617593 BFGS: 342 15:30:37 -717.112223 17.546300 BFGS: 343 15:30:38 -717.600756 17.467056 BFGS: 344 15:30:38 -718.067896 17.354987 BFGS: 345 15:30:38 -718.518794 17.240903 BFGS: 346 15:30:38 -718.952643 17.105526 BFGS: 347 15:30:38 -719.371977 16.970199 BFGS: 348 15:30:39 -719.778183 16.830570 BFGS: 349 15:30:39 -720.171892 16.685715 BFGS: 350 15:30:39 -720.555117 16.536864 BFGS: 351 15:30:39 -720.927971 16.383893 BFGS: 352 15:30:40 -721.293149 16.231853 BFGS: 353 15:30:40 -721.650676 16.078309 BFGS: 354 15:30:40 -722.001937 15.914920 BFGS: 355 15:30:40 -722.348149 15.748077 BFGS: 356 15:30:40 -722.689911 15.572298 BFGS: 357 15:30:41 -723.028070 15.389506 BFGS: 358 15:30:41 -723.363573 15.199791 BFGS: 359 15:30:41 -723.696752 15.002454 BFGS: 360 15:30:41 -724.028899 14.790488 BFGS: 361 15:30:42 -724.360670 14.566064 BFGS: 362 15:30:42 -724.692639 14.340881 BFGS: 363 15:30:42 -725.024511 14.093005 BFGS: 364 15:30:42 -725.358745 13.840543 BFGS: 365 15:30:42 -725.694333 13.565627 BFGS: 366 15:30:43 -726.033247 13.288003 BFGS: 367 15:30:43 -726.374017 12.993939 BFGS: 368 15:30:43 -726.719002 12.695289 BFGS: 369 15:30:43 -727.067631 12.384677 BFGS: 370 15:30:44 -727.420398 12.071875 BFGS: 371 15:30:44 -727.777884 11.748063 BFGS: 372 15:30:44 -728.140746 11.421692 BFGS: 373 15:30:44 -728.509055 11.089410 BFGS: 374 15:30:44 -728.882224 10.754109 BFGS: 375 15:30:45 -729.261888 10.719015 BFGS: 376 15:30:45 -729.647638 10.815340 BFGS: 377 15:30:45 -730.039558 10.902449 BFGS: 378 15:30:45 -730.439032 11.000625 BFGS: 379 15:30:46 -730.845102 11.079403 BFGS: 380 15:30:46 -731.258812 11.159101 BFGS: 381 15:30:46 -731.679888 11.242567 BFGS: 382 15:30:46 -732.109153 11.325524 BFGS: 383 15:30:47 -732.546257 11.402406 BFGS: 384 15:30:47 -732.991985 11.475410 BFGS: 385 15:30:47 -733.446476 11.546085 BFGS: 386 15:30:47 -733.910202 11.615132 BFGS: 387 15:30:47 -734.383118 11.680852 BFGS: 388 15:30:48 -734.865671 11.743545 BFGS: 389 15:30:48 -735.357582 11.805187 BFGS: 390 15:30:48 -735.859336 11.866896 BFGS: 391 15:30:48 -736.370511 11.916131 BFGS: 392 15:30:49 -736.893094 11.970532 BFGS: 393 15:30:49 -737.426173 12.026276 BFGS: 394 15:30:49 -737.970031 12.066104 BFGS: 395 15:30:49 -738.526042 12.113110 BFGS: 396 15:30:49 -739.092972 12.152248 BFGS: 397 15:30:50 -739.672614 12.185778 BFGS: 398 15:30:50 -740.264941 12.227102 BFGS: 399 15:30:50 -740.868951 12.252973 BFGS: 400 15:30:50 -741.487001 12.288948 BFGS: 401 15:30:51 -742.117060 12.317765 BFGS: 402 15:30:51 -742.761574 12.349068 BFGS: 403 15:30:51 -743.419250 12.372452 BFGS: 404 15:30:51 -744.092468 12.408145 BFGS: 405 15:30:52 -744.779424 12.434702 BFGS: 406 15:30:52 -745.482764 12.499408 BFGS: 407 15:30:52 -746.198442 12.540084 BFGS: 408 15:30:52 -746.931099 12.612440 BFGS: 409 15:30:52 -747.669346 12.683377 BFGS: 410 15:30:52 -748.389141 12.781122 BFGS: 411 15:30:52 -749.085317 12.889395 BFGS: 412 15:30:52 -749.763228 13.008028 BFGS: 413 15:30:52 -750.419947 13.132113 BFGS: 414 15:30:52 -751.059914 13.272603 BFGS: 415 15:30:53 -751.684523 13.408505 BFGS: 416 15:30:53 -752.298675 13.545578 BFGS: 417 15:30:53 -752.902606 13.673684 BFGS: 418 15:30:53 -753.501038 13.799058 BFGS: 419 15:30:53 -754.095676 13.889382 BFGS: 420 15:30:53 -754.687353 13.968528 BFGS: 421 15:30:53 -755.277936 14.015452 BFGS: 422 15:30:53 -755.868008 14.029799 BFGS: 423 15:30:53 -756.456911 13.997961 BFGS: 424 15:30:53 -757.045308 13.944916 BFGS: 425 15:30:53 -757.631317 13.839951 BFGS: 426 15:30:53 -758.215296 13.694728 BFGS: 427 15:30:54 -758.795178 13.499558 BFGS: 428 15:30:54 -759.370327 13.248053 BFGS: 429 15:30:54 -759.938382 12.995074 BFGS: 430 15:30:54 -760.501687 13.209258 BFGS: 431 15:30:54 -761.054680 13.416534 BFGS: 432 15:30:54 -761.598673 13.602393 BFGS: 433 15:30:54 -762.130559 13.774913 BFGS: 434 15:30:54 -762.652585 13.899825 BFGS: 435 15:30:54 -763.160515 13.965631 BFGS: 436 15:30:54 -763.659834 13.935360 BFGS: 437 15:30:54 -764.147249 13.784239 BFGS: 438 15:30:55 -764.630083 13.385144 BFGS: 439 15:30:55 -765.112540 12.645223 BFGS: 440 15:30:55 -765.539783 11.415104 BFGS: 441 15:30:55 -765.859303 9.920878 BFGS: 442 15:30:55 -766.095751 8.344524 BFGS: 443 15:30:55 -766.276698 6.958732 BFGS: 444 15:30:55 -766.420121 5.816459 BFGS: 445 15:30:55 -766.539639 4.944337 BFGS: 446 15:30:55 -766.622539 4.791604 BFGS: 447 15:30:55 -766.672210 4.297352 BFGS: 448 15:30:55 -766.717376 4.327018 BFGS: 449 15:30:56 -766.782528 4.321909 BFGS: 450 15:30:56 -766.846024 4.143155 BFGS: 451 15:30:56 -766.894269 3.583670 BFGS: 452 15:30:56 -766.941289 2.847522 BFGS: 453 15:30:56 -767.007618 2.590832 BFGS: 454 15:30:56 -767.094868 2.676083 BFGS: 455 15:30:56 -767.191469 2.925260 BFGS: 456 15:30:56 -767.260430 2.749935 BFGS: 457 15:30:56 -767.299594 2.309257 BFGS: 458 15:30:56 -767.320440 1.788226 BFGS: 459 15:30:56 -767.337078 1.828659 BFGS: 460 15:30:56 -767.355048 1.809257 BFGS: 461 15:30:56 -767.368861 1.607793 BFGS: 462 15:30:56 -767.378155 1.386841 BFGS: 463 15:30:57 -767.385203 1.206356 BFGS: 464 15:30:57 -767.391706 1.012782 BFGS: 465 15:30:57 -767.397280 0.943481 BFGS: 466 15:30:57 -767.401387 0.946232 BFGS: 467 15:30:57 -767.404650 0.911650 BFGS: 468 15:30:57 -767.407715 0.856459 BFGS: 469 15:30:57 -767.411299 0.885543 BFGS: 470 15:30:57 -767.415708 1.001086 BFGS: 471 15:30:57 -767.421537 1.105820 BFGS: 472 15:30:57 -767.428888 1.069020 BFGS: 473 15:30:57 -767.436251 0.844799 BFGS: 474 15:30:57 -767.441131 0.576234 BFGS: 475 15:30:57 -767.443489 0.521856 BFGS: 476 15:30:58 -767.444472 0.444117 BFGS: 477 15:30:58 -767.444971 0.427090 BFGS: 478 15:30:58 -767.445218 0.420148 BFGS: 479 15:30:58 -767.445391 0.410803 BFGS: 480 15:30:58 -767.445604 0.397494 BFGS: 481 15:30:58 -767.446047 0.372286 BFGS: 482 15:30:58 -767.447089 0.319967 BFGS: 483 15:30:58 -767.449318 0.318158 BFGS: 484 15:30:58 -767.452995 0.333220 BFGS: 485 15:30:58 -767.456753 0.281353 BFGS: 486 15:30:58 -767.458298 0.156629 BFGS: 487 15:30:58 -767.458551 0.110585 BFGS: 488 15:30:58 -767.458568 0.103064 BFGS: 489 15:30:59 -767.458577 0.099890 BFGS: 490 15:30:59 -767.458590 0.096747 BFGS: 491 15:30:59 -767.458611 0.093770 BFGS: 492 15:30:59 -767.458649 0.090915 BFGS: 493 15:30:59 -767.458726 0.103974 BFGS: 494 15:30:59 -767.458887 0.123819 BFGS: 495 15:30:59 -767.459174 0.134693 BFGS: 496 15:30:59 -767.459530 0.116294 BFGS: 497 15:30:59 -767.459746 0.085131 BFGS: 498 15:30:59 -767.459799 0.092994 BFGS: 499 15:30:59 -767.459807 0.094532 BFGS: 500 15:30:59 -767.459810 0.094839 BFGS: 501 15:30:59 -767.459821 0.096125 BFGS: 502 15:31:00 -767.459843 0.096912 BFGS: 503 15:31:00 -767.459902 0.097042 BFGS: 504 15:31:00 -767.460034 0.107380 BFGS: 505 15:31:00 -767.460300 0.128653 BFGS: 506 15:31:00 -767.460698 0.113263 BFGS: 507 15:31:00 -767.460781 0.054271 BFGS: 508 15:31:00 -767.461258 0.039308 BFGS: 509 15:31:00 -767.461313 0.015009 BFGS: 510 15:31:01 -767.461328 0.001089 BFGS: 511 15:31:01 -767.461328 0.000421 BFGS: 512 15:31:01 -767.461328 0.000068 BFGS: 513 15:31:01 -767.461328 0.000011 BFGS: 514 15:31:02 -767.461328 0.000002 BFGS: 515 15:31:02 -767.461328 0.000000 BFGS: 516 15:31:02 -767.461328 0.000000 BFGS: 517 15:31:02 -767.461328 0.000000 BFGS: 518 15:31:02 -767.461328 0.000000 BFGS: 519 15:31:03 -767.461328 0.000000 Minimization converged after 519 steps. Maximum force component: 8.428491988111271e-09 eV/Angstrom Maximum stress component: 5.253402946544121e-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([[3.1004721478687065, -8.816614515893257e-17, 2.442456321007071], [4.066055177511391e-17, 5.370731823687741, -2.2505892288999554e-17], [0.19017230704805999, -7.654537230869989e-17, 4.384886086408009]]) forces = [[-8.42849199e-09 2.53163998e-25 -7.44271629e-09] [ 8.42849199e-09 -2.53163998e-25 7.44271629e-09] [ 7.70281757e-09 -1.56809405e-25 2.37129700e-09] [-7.70281757e-09 1.56673829e-25 -2.37129700e-09] [ 1.98199509e-09 5.98036857e-10 8.35405468e-10] [-1.98199509e-09 5.98036857e-10 -8.35405468e-10] [-1.98199509e-09 -5.98036857e-10 -8.35405468e-10] [ 1.98199509e-09 -5.98036857e-10 8.35405468e-10] [-6.00159158e-10 -1.95892493e-09 -2.52100917e-09] [ 6.00159158e-10 -1.95892493e-09 2.52100917e-09] [ 6.00159158e-10 1.95892493e-09 2.52100917e-09] [-6.00159158e-10 1.95892493e-09 -2.52100917e-09] [ 7.66153952e-09 -5.44423121e-26 -3.69369156e-09] [-7.66153952e-09 5.44423121e-26 3.69369156e-09] [-4.07039711e-09 2.73363140e-26 2.05285289e-09] [ 4.07039711e-09 -2.74041021e-26 -2.05285289e-09] [-1.39261922e-09 -3.01582516e-09 2.34210796e-09] [ 1.39261922e-09 -3.01582516e-09 -2.34210796e-09] [ 1.39261922e-09 3.01582516e-09 -2.34210796e-09] [-1.39261922e-09 3.01582516e-09 2.34210796e-09]] stress = [-1.42721638e-10 3.04073157e-10 5.25340295e-10 -1.15287071e-27 -3.03979051e-10 1.00063180e-26] energy per atom = -38.37306640542289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0