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 17:00:50 -150.377714 10.4026 BFGS: 1 17:00:50 -154.084930 2.8493 BFGS: 2 17:00:50 -153.816402 11.0177 BFGS: 3 17:00:50 -155.437987 5.2886 BFGS: 4 17:00:50 -157.426114 5.6167 BFGS: 5 17:00:50 -159.410300 8.5795 BFGS: 6 17:00:50 -161.145784 10.8876 BFGS: 7 17:00:51 -163.105430 13.0508 BFGS: 8 17:00:51 -164.427050 16.1283 BFGS: 9 17:00:51 -166.186709 17.8866 BFGS: 10 17:00:51 -168.067856 19.0784 BFGS: 11 17:00:51 -170.110236 20.3908 BFGS: 12 17:00:51 -172.389977 21.1342 BFGS: 13 17:00:52 -174.906016 22.1773 BFGS: 14 17:00:52 -177.568720 22.3588 BFGS: 15 17:00:52 -180.383837 23.2016 BFGS: 16 17:00:52 -183.401233 21.5788 BFGS: 17 17:00:53 -186.075156 19.3828 BFGS: 18 17:00:53 -187.921777 14.8694 BFGS: 19 17:00:53 -188.900919 10.7266 BFGS: 20 17:00:53 -189.618187 9.7438 BFGS: 21 17:00:53 -190.210494 11.5127 BFGS: 22 17:00:53 -190.752979 11.5461 BFGS: 23 17:00:53 -191.250145 11.5207 BFGS: 24 17:00:53 -191.722679 11.0090 BFGS: 25 17:00:53 -192.175993 10.6355 BFGS: 26 17:00:53 -192.619744 10.1837 BFGS: 27 17:00:53 -193.059400 9.8287 BFGS: 28 17:00:53 -193.498254 9.4747 BFGS: 29 17:00:53 -193.938832 9.1685 BFGS: 30 17:00:54 -194.380534 8.8365 BFGS: 31 17:00:54 -194.823503 8.4921 BFGS: 32 17:00:54 -195.268083 8.1627 BFGS: 33 17:00:54 -195.717693 7.8304 BFGS: 34 17:00:54 -196.173778 7.5037 BFGS: 35 17:00:54 -196.640832 7.1856 BFGS: 36 17:00:54 -197.122409 6.8639 BFGS: 37 17:00:54 -197.622561 6.5566 BFGS: 38 17:00:54 -198.147890 6.3805 BFGS: 39 17:00:54 -198.705197 6.3853 BFGS: 40 17:00:54 -199.303219 6.4036 BFGS: 41 17:00:54 -199.953424 6.4186 BFGS: 42 17:00:54 -200.670236 6.4363 BFGS: 43 17:00:55 -201.473017 6.4500 BFGS: 44 17:00:55 -202.388973 6.4592 BFGS: 45 17:00:55 -203.455761 6.4645 BFGS: 46 17:00:55 -204.719695 6.4569 BFGS: 47 17:00:55 -206.249746 6.4370 BFGS: 48 17:00:55 -208.142942 6.4123 BFGS: 49 17:00:55 -210.541564 6.7583 BFGS: 50 17:00:55 -213.623284 7.4361 BFGS: 51 17:00:55 -217.307048 8.5056 BFGS: 52 17:00:56 -221.554212 9.8387 BFGS: 53 17:00:56 -226.292322 10.8268 BFGS: 54 17:00:56 -231.063629 9.9130 BFGS: 55 17:00:56 -234.563825 7.8773 BFGS: 56 17:00:56 -235.888434 7.5604 BFGS: 57 17:00:57 -236.902479 7.7625 BFGS: 58 17:00:57 -237.825676 8.3950 BFGS: 59 17:00:58 -238.715089 8.9613 BFGS: 60 17:00:58 -239.594212 9.4935 BFGS: 61 17:00:58 -240.473331 10.0295 BFGS: 62 17:00:58 -241.369287 10.5139 BFGS: 63 17:00:58 -242.302724 10.9126 BFGS: 64 17:00:59 -243.298565 11.1856 BFGS: 65 17:00:59 -244.382169 11.4524 BFGS: 66 17:00:59 -245.566060 11.7100 BFGS: 67 17:00:59 -246.850541 11.8698 BFGS: 68 17:01:00 -248.227630 11.9443 BFGS: 69 17:01:00 -249.690066 11.9417 BFGS: 70 17:01:00 -251.230269 11.8924 BFGS: 71 17:01:00 -252.841637 11.7947 BFGS: 72 17:01:01 -254.518645 11.6745 BFGS: 73 17:01:02 -256.262589 11.5269 BFGS: 74 17:01:02 -258.070997 11.3583 BFGS: 75 17:01:02 -259.948973 11.3193 BFGS: 76 17:01:03 -261.902224 11.7990 BFGS: 77 17:01:03 -263.940368 12.2736 BFGS: 78 17:01:03 -266.076320 12.7524 BFGS: 79 17:01:04 -268.323565 13.2185 BFGS: 80 17:01:04 -270.714025 13.6859 BFGS: 81 17:01:05 -273.278883 14.1555 BFGS: 82 17:01:05 -276.063014 14.6322 BFGS: 83 17:01:05 -279.119187 15.1136 BFGS: 84 17:01:06 -282.508255 15.6007 BFGS: 85 17:01:06 -286.279117 16.0932 BFGS: 86 17:01:07 -290.477136 16.5986 BFGS: 87 17:01:07 -295.153597 17.1411 BFGS: 88 17:01:07 -299.852782 17.7053 BFGS: 89 17:01:07 -302.701400 17.9077 BFGS: 90 17:01:07 -304.869708 18.0168 BFGS: 91 17:01:07 -306.857723 18.1168 BFGS: 92 17:01:08 -308.769383 18.2082 BFGS: 93 17:01:08 -310.642912 18.2841 BFGS: 94 17:01:09 -312.499259 18.3395 BFGS: 95 17:01:09 -314.357684 18.3808 BFGS: 96 17:01:10 -316.225166 18.4039 BFGS: 97 17:01:10 -318.117924 18.4032 BFGS: 98 17:01:10 -320.032139 18.3733 BFGS: 99 17:01:11 -321.986564 18.3265 BFGS: 100 17:01:11 -323.957795 18.2411 BFGS: 101 17:01:11 -325.973915 18.1465 BFGS: 102 17:01:11 -327.997495 18.0040 BFGS: 103 17:01:12 -330.061897 17.8518 BFGS: 104 17:01:12 -332.130596 17.6578 BFGS: 105 17:01:13 -334.229995 17.4600 BFGS: 106 17:01:13 -336.321591 17.2277 BFGS: 107 17:01:13 -338.423160 17.0030 BFGS: 108 17:01:13 -340.483196 16.7458 BFGS: 109 17:01:13 -342.519000 16.5314 BFGS: 110 17:01:14 -344.472775 16.2757 BFGS: 111 17:01:14 -346.379287 16.0764 BFGS: 112 17:01:15 -348.197051 15.7883 BFGS: 113 17:01:15 -349.971121 15.6069 BFGS: 114 17:01:16 -351.696617 15.3268 BFGS: 115 17:01:16 -353.381079 15.0930 BFGS: 116 17:01:16 -355.053234 14.8205 BFGS: 117 17:01:17 -356.698732 14.5411 BFGS: 118 17:01:18 -358.346249 14.2288 BFGS: 119 17:01:18 -359.975184 13.8932 BFGS: 120 17:01:19 -361.606480 13.5150 BFGS: 121 17:01:19 -363.221700 13.0690 BFGS: 122 17:01:19 -364.834257 12.5778 BFGS: 123 17:01:20 -366.428031 13.1343 BFGS: 124 17:01:20 -368.014554 13.8823 BFGS: 125 17:01:21 -369.584492 14.4362 BFGS: 126 17:01:21 -371.147226 15.2732 BFGS: 127 17:01:22 -372.705269 15.7762 BFGS: 128 17:01:22 -374.252294 16.7048 BFGS: 129 17:01:23 -375.814035 17.2477 BFGS: 130 17:01:23 -377.368331 18.1992 BFGS: 131 17:01:23 -378.956115 18.9162 BFGS: 132 17:01:24 -380.548204 19.8876 BFGS: 133 17:01:24 -382.183154 20.8029 BFGS: 134 17:01:25 -383.829595 21.8516 BFGS: 135 17:01:25 -385.498204 22.9355 BFGS: 136 17:01:25 -387.167442 24.0783 BFGS: 137 17:01:25 -388.840632 25.2611 BFGS: 138 17:01:26 -390.504825 26.4595 BFGS: 139 17:01:26 -392.165326 27.6701 BFGS: 140 17:01:26 -393.811823 28.8491 BFGS: 141 17:01:26 -395.449396 30.0095 BFGS: 142 17:01:26 -397.071535 31.0871 BFGS: 143 17:01:26 -398.686170 32.1430 BFGS: 144 17:01:26 -400.280390 33.0530 BFGS: 145 17:01:27 -401.873274 34.0528 BFGS: 146 17:01:27 -403.425539 34.7148 BFGS: 147 17:01:28 -404.986977 35.8159 BFGS: 148 17:01:28 -406.479964 36.2746 BFGS: 149 17:01:28 -407.976101 37.2645 BFGS: 150 17:01:29 -409.432173 38.2387 BFGS: 151 17:01:30 -410.894620 39.7902 BFGS: 152 17:01:30 -412.360254 41.2046 BFGS: 153 17:01:31 -413.857985 42.5467 BFGS: 154 17:01:32 -415.383765 43.6928 BFGS: 155 17:01:33 -416.956335 44.8413 BFGS: 156 17:01:34 -418.526574 45.6047 BFGS: 157 17:01:34 -420.075497 46.6023 BFGS: 158 17:01:35 -421.591407 46.8069 BFGS: 159 17:01:36 -423.060498 47.7060 BFGS: 160 17:01:36 -424.475091 47.5841 BFGS: 161 17:01:37 -425.829478 48.0637 BFGS: 162 17:01:38 -427.128056 47.9952 BFGS: 163 17:01:38 -428.378983 48.1269 BFGS: 164 17:01:39 -429.589550 48.0680 BFGS: 165 17:01:39 -430.774884 48.9248 BFGS: 166 17:01:40 -431.937368 49.9417 BFGS: 167 17:01:41 -433.092641 50.9490 BFGS: 168 17:01:42 -434.240812 51.9629 BFGS: 169 17:01:42 -435.387847 53.0092 BFGS: 170 17:01:43 -436.537080 54.0629 BFGS: 171 17:01:44 -437.692098 55.1468 BFGS: 172 17:01:44 -438.852890 56.2108 BFGS: 173 17:01:45 -440.026143 57.3289 BFGS: 174 17:01:46 -441.206874 58.4366 BFGS: 175 17:01:46 -442.405927 59.6006 BFGS: 176 17:01:47 -443.615171 60.7387 BFGS: 177 17:01:48 -444.847983 61.9228 BFGS: 178 17:01:49 -446.072637 63.2192 BFGS: 179 17:01:50 -447.298014 64.6086 BFGS: 180 17:01:51 -448.522999 66.0862 BFGS: 181 17:01:52 -449.739039 67.6403 BFGS: 182 17:01:54 -450.959336 69.3128 BFGS: 183 17:01:54 -452.173128 71.0255 BFGS: 184 17:01:55 -453.396302 72.8104 BFGS: 185 17:01:56 -454.631805 74.6496 BFGS: 186 17:01:56 -455.890009 76.4899 BFGS: 187 17:01:57 -457.191059 78.3629 BFGS: 188 17:01:58 -458.474406 80.0638 BFGS: 189 17:01:59 -459.705828 81.6782 BFGS: 190 17:02:00 -460.902780 83.0258 BFGS: 191 17:02:01 -462.064604 84.2740 BFGS: 192 17:02:01 -463.198333 85.3308 BFGS: 193 17:02:02 -464.309433 86.3215 BFGS: 194 17:02:03 -465.402444 87.1947 BFGS: 195 17:02:04 -466.484043 88.0494 BFGS: 196 17:02:05 -467.555233 88.8496 BFGS: 197 17:02:05 -468.624377 89.6598 BFGS: 198 17:02:06 -469.690083 90.4655 BFGS: 199 17:02:06 -470.763754 91.2739 BFGS: 200 17:02:08 -471.841963 92.0693 BFGS: 201 17:02:09 -472.935039 92.8723 BFGS: 202 17:02:10 -474.040360 93.6437 BFGS: 203 17:02:11 -475.167047 94.3901 BFGS: 204 17:02:12 -476.300676 95.1257 BFGS: 205 17:02:13 -477.459369 95.8555 BFGS: 206 17:02:14 -478.639567 96.5274 BFGS: 207 17:02:15 -479.853292 97.1657 BFGS: 208 17:02:15 -481.096291 97.7311 BFGS: 209 17:02:16 -482.383063 98.2577 BFGS: 210 17:02:16 -483.701652 98.6745 BFGS: 211 17:02:17 -485.069259 99.0525 BFGS: 212 17:02:18 -486.484100 99.2692 BFGS: 213 17:02:19 -487.957370 99.4089 BFGS: 214 17:02:19 -489.487557 99.3455 BFGS: 215 17:02:20 -491.086738 99.1645 BFGS: 216 17:02:20 -492.755488 98.7305 BFGS: 217 17:02:21 -494.496408 98.1374 BFGS: 218 17:02:22 -496.309728 97.2845 BFGS: 219 17:02:22 -498.208458 96.2079 BFGS: 220 17:02:23 -500.190682 94.8392 BFGS: 221 17:02:24 -502.259503 93.1980 BFGS: 222 17:02:25 -504.415575 91.2822 BFGS: 223 17:02:26 -506.664537 89.0868 BFGS: 224 17:02:27 -508.998487 86.6175 BFGS: 225 17:02:27 -511.422579 83.8835 BFGS: 226 17:02:29 -513.946874 80.8520 BFGS: 227 17:02:30 -516.577785 77.5266 BFGS: 228 17:02:30 -519.309157 73.9359 BFGS: 229 17:02:31 -522.156319 70.0499 BFGS: 230 17:02:31 -525.077521 65.9504 BFGS: 231 17:02:32 -528.057191 61.6947 BFGS: 232 17:02:33 -531.055237 57.3778 BFGS: 233 17:02:34 -534.128450 52.9204 BFGS: 234 17:02:34 -537.189174 48.5852 BFGS: 235 17:02:35 -540.367012 53.1018 BFGS: 236 17:02:36 -543.490270 56.6242 BFGS: 237 17:02:37 -546.872289 61.5115 BFGS: 238 17:02:37 -550.164827 63.8522 BFGS: 239 17:02:38 -553.690037 67.3299 BFGS: 240 17:02:39 -557.196200 68.5894 BFGS: 241 17:02:39 -560.788834 70.0655 BFGS: 242 17:02:40 -564.389522 70.1787 BFGS: 243 17:02:41 -567.975284 70.1048 BFGS: 244 17:02:42 -571.462909 69.3442 BFGS: 245 17:02:43 -574.837840 68.3860 BFGS: 246 17:02:44 -578.056902 67.0924 BFGS: 247 17:02:44 -581.140017 65.6380 BFGS: 248 17:02:45 -584.084566 63.9635 BFGS: 249 17:02:46 -586.934044 62.0544 BFGS: 250 17:02:47 -589.682271 59.8933 BFGS: 251 17:02:47 -592.370255 57.3994 BFGS: 252 17:02:48 -594.984424 54.6060 BFGS: 253 17:02:49 -597.527823 51.5358 BFGS: 254 17:02:50 -599.986027 48.2986 BFGS: 255 17:02:51 -602.355307 44.9748 BFGS: 256 17:02:52 -604.614205 41.7295 BFGS: 257 17:02:52 -606.779199 38.5387 BFGS: 258 17:02:53 -608.838482 35.5206 BFGS: 259 17:02:54 -610.817996 32.5845 BFGS: 260 17:02:54 -612.699394 29.8528 BFGS: 261 17:02:55 -614.513951 27.1923 BFGS: 262 17:02:55 -616.250575 24.7108 BFGS: 263 17:02:56 -617.938579 22.8557 BFGS: 264 17:02:57 -619.552914 23.7185 BFGS: 265 17:02:57 -621.147913 24.0776 BFGS: 266 17:02:58 -622.684146 25.1688 BFGS: 267 17:02:58 -624.219472 25.5250 BFGS: 268 17:02:59 -625.720096 26.6323 BFGS: 269 17:03:00 -627.237251 26.9393 BFGS: 270 17:03:00 -628.745048 27.8368 BFGS: 271 17:03:01 -630.279177 27.9646 BFGS: 272 17:03:02 -631.834781 28.4297 BFGS: 273 17:03:03 -633.425512 28.2227 BFGS: 274 17:03:04 -635.052055 28.1755 BFGS: 275 17:03:04 -636.693443 27.6238 BFGS: 276 17:03:05 -638.354518 27.1649 BFGS: 277 17:03:06 -639.981903 26.5113 BFGS: 278 17:03:07 -641.595974 25.9532 BFGS: 279 17:03:08 -643.159358 25.3987 BFGS: 280 17:03:08 -644.704117 24.9042 BFGS: 281 17:03:09 -646.196009 24.4965 BFGS: 282 17:03:10 -647.681487 24.0957 BFGS: 283 17:03:10 -649.123164 23.7724 BFGS: 284 17:03:12 -650.569056 23.4206 BFGS: 285 17:03:13 -651.978595 23.1482 BFGS: 286 17:03:13 -653.396950 22.8298 BFGS: 287 17:03:14 -654.794186 22.6059 BFGS: 288 17:03:14 -656.209130 23.7297 BFGS: 289 17:03:15 -657.608053 24.8219 BFGS: 290 17:03:16 -659.034359 25.7971 BFGS: 291 17:03:17 -660.453369 26.7430 BFGS: 292 17:03:18 -661.910202 27.5519 BFGS: 293 17:03:19 -663.360277 28.3312 BFGS: 294 17:03:19 -664.852034 28.9323 BFGS: 295 17:03:20 -666.338322 29.4843 BFGS: 296 17:03:20 -667.883758 29.7634 BFGS: 297 17:03:21 -669.414630 29.9739 BFGS: 298 17:03:22 -671.020242 29.7045 BFGS: 299 17:03:23 -672.582962 29.3526 BFGS: 300 17:03:23 -674.222329 28.1606 BFGS: 301 17:03:24 -675.765832 26.9830 BFGS: 302 17:03:26 -677.328092 24.6085 BFGS: 303 17:03:26 -678.798582 22.8408 BFGS: 304 17:03:26 -680.180474 21.9108 BFGS: 305 17:03:26 -681.568068 21.8921 BFGS: 306 17:03:26 -682.857432 21.5051 BFGS: 307 17:03:26 -684.169117 21.2164 BFGS: 308 17:03:26 -685.409344 21.5681 BFGS: 309 17:03:27 -686.653457 22.5182 BFGS: 310 17:03:27 -687.844886 23.4448 BFGS: 311 17:03:27 -689.019339 24.4537 BFGS: 312 17:03:27 -690.145955 25.4456 BFGS: 313 17:03:27 -691.247985 26.4794 BFGS: 314 17:03:27 -692.308604 27.5228 BFGS: 315 17:03:28 -693.339595 28.5602 BFGS: 316 17:03:29 -694.336732 29.5781 BFGS: 317 17:03:30 -695.305747 30.5618 BFGS: 318 17:03:30 -696.253171 31.4897 BFGS: 319 17:03:31 -697.183128 32.3358 BFGS: 320 17:03:32 -698.108350 33.1014 BFGS: 321 17:03:33 -699.033482 33.7227 BFGS: 322 17:03:34 -699.974477 34.1735 BFGS: 323 17:03:35 -700.934463 34.4166 BFGS: 324 17:03:35 -701.925897 34.4296 BFGS: 325 17:03:36 -702.954287 34.1668 BFGS: 326 17:03:37 -704.021978 33.6153 BFGS: 327 17:03:37 -705.125056 32.7728 BFGS: 328 17:03:38 -706.256235 31.6218 BFGS: 329 17:03:39 -707.371307 30.2060 BFGS: 330 17:03:40 -708.441463 28.5922 BFGS: 331 17:03:41 -709.459974 26.8395 BFGS: 332 17:03:42 -710.415112 25.0167 BFGS: 333 17:03:42 -711.311128 23.1533 BFGS: 334 17:03:42 -712.139842 21.2957 BFGS: 335 17:03:43 -712.911329 19.4889 BFGS: 336 17:03:43 -713.626410 17.7869 BFGS: 337 17:03:44 -714.295029 17.4943 BFGS: 338 17:03:44 -714.920390 17.5927 BFGS: 339 17:03:45 -715.511785 17.6458 BFGS: 340 17:03:47 -716.070792 17.6424 BFGS: 341 17:03:47 -716.604176 17.6176 BFGS: 342 17:03:48 -717.112223 17.5463 BFGS: 343 17:03:49 -717.600756 17.4671 BFGS: 344 17:03:51 -718.067896 17.3550 BFGS: 345 17:03:52 -718.518794 17.2409 BFGS: 346 17:03:54 -718.952643 17.1055 BFGS: 347 17:03:55 -719.371977 16.9702 BFGS: 348 17:03:56 -719.778183 16.8306 BFGS: 349 17:03:58 -720.171892 16.6857 BFGS: 350 17:03:58 -720.555117 16.5369 BFGS: 351 17:03:59 -720.927971 16.3839 BFGS: 352 17:04:00 -721.293149 16.2319 BFGS: 353 17:04:01 -721.650676 16.0783 BFGS: 354 17:04:03 -722.001937 15.9149 BFGS: 355 17:04:03 -722.348149 15.7481 BFGS: 356 17:04:04 -722.689911 15.5723 BFGS: 357 17:04:06 -723.028070 15.3895 BFGS: 358 17:04:07 -723.363573 15.1998 BFGS: 359 17:04:08 -723.696752 15.0025 BFGS: 360 17:04:09 -724.028899 14.7905 BFGS: 361 17:04:10 -724.360670 14.5661 BFGS: 362 17:04:11 -724.692639 14.3409 BFGS: 363 17:04:12 -725.024511 14.0930 BFGS: 364 17:04:13 -725.358745 13.8405 BFGS: 365 17:04:14 -725.694333 13.5656 BFGS: 366 17:04:15 -726.033247 13.2880 BFGS: 367 17:04:15 -726.374017 12.9939 BFGS: 368 17:04:17 -726.719002 12.6953 BFGS: 369 17:04:18 -727.067631 12.3847 BFGS: 370 17:04:18 -727.420398 12.0719 BFGS: 371 17:04:20 -727.777884 11.7481 BFGS: 372 17:04:21 -728.140746 11.4217 BFGS: 373 17:04:22 -728.509055 11.0894 BFGS: 374 17:04:23 -728.882224 10.7541 BFGS: 375 17:04:24 -729.261888 10.7190 BFGS: 376 17:04:25 -729.647638 10.8153 BFGS: 377 17:04:26 -730.039558 10.9024 BFGS: 378 17:04:27 -730.439032 11.0006 BFGS: 379 17:04:27 -730.845102 11.0794 BFGS: 380 17:04:28 -731.258812 11.1591 BFGS: 381 17:04:29 -731.679888 11.2426 BFGS: 382 17:04:30 -732.109153 11.3255 BFGS: 383 17:04:31 -732.546257 11.4024 BFGS: 384 17:04:31 -732.991985 11.4754 BFGS: 385 17:04:32 -733.446476 11.5461 BFGS: 386 17:04:32 -733.910202 11.6151 BFGS: 387 17:04:33 -734.383118 11.6809 BFGS: 388 17:04:34 -734.865671 11.7435 BFGS: 389 17:04:35 -735.357582 11.8052 BFGS: 390 17:04:35 -735.859336 11.8669 BFGS: 391 17:04:36 -736.370511 11.9161 BFGS: 392 17:04:37 -736.893094 11.9705 BFGS: 393 17:04:37 -737.426173 12.0263 BFGS: 394 17:04:38 -737.970031 12.0661 BFGS: 395 17:04:39 -738.526042 12.1131 BFGS: 396 17:04:40 -739.092972 12.1522 BFGS: 397 17:04:41 -739.672614 12.1858 BFGS: 398 17:04:42 -740.264941 12.2271 BFGS: 399 17:04:42 -740.868951 12.2530 BFGS: 400 17:04:43 -741.487001 12.2889 BFGS: 401 17:04:43 -742.117060 12.3178 BFGS: 402 17:04:44 -742.761574 12.3491 BFGS: 403 17:04:44 -743.419250 12.3725 BFGS: 404 17:04:46 -744.092468 12.4081 BFGS: 405 17:04:47 -744.779424 12.4347 BFGS: 406 17:04:48 -745.482764 12.4994 BFGS: 407 17:04:48 -746.198442 12.5401 BFGS: 408 17:04:50 -746.931099 12.6124 BFGS: 409 17:04:51 -747.669346 12.6834 BFGS: 410 17:04:51 -748.389141 12.7811 BFGS: 411 17:04:52 -749.085317 12.8894 BFGS: 412 17:04:53 -749.763228 13.0080 BFGS: 413 17:04:54 -750.419947 13.1321 BFGS: 414 17:04:55 -751.059914 13.2726 BFGS: 415 17:04:57 -751.684523 13.4085 BFGS: 416 17:04:58 -752.298675 13.5456 BFGS: 417 17:04:58 -752.902606 13.6737 BFGS: 418 17:05:00 -753.501038 13.7991 BFGS: 419 17:05:01 -754.095676 13.8894 BFGS: 420 17:05:02 -754.687353 13.9685 BFGS: 421 17:05:02 -755.277936 14.0155 BFGS: 422 17:05:03 -755.868008 14.0298 BFGS: 423 17:05:04 -756.456911 13.9980 BFGS: 424 17:05:05 -757.045308 13.9449 BFGS: 425 17:05:05 -757.631317 13.8400 BFGS: 426 17:05:06 -758.215296 13.6947 BFGS: 427 17:05:07 -758.795178 13.4996 BFGS: 428 17:05:08 -759.370327 13.2481 BFGS: 429 17:05:10 -759.938382 12.9951 BFGS: 430 17:05:11 -760.501687 13.2093 BFGS: 431 17:05:11 -761.054680 13.4165 BFGS: 432 17:05:12 -761.598673 13.6024 BFGS: 433 17:05:13 -762.130559 13.7749 BFGS: 434 17:05:14 -762.652585 13.8998 BFGS: 435 17:05:15 -763.160515 13.9656 BFGS: 436 17:05:16 -763.659834 13.9354 BFGS: 437 17:05:16 -764.147249 13.7842 BFGS: 438 17:05:17 -764.630083 13.3851 BFGS: 439 17:05:19 -765.112540 12.6452 BFGS: 440 17:05:20 -765.539783 11.4151 BFGS: 441 17:05:20 -765.859303 9.9209 BFGS: 442 17:05:21 -766.095751 8.3445 BFGS: 443 17:05:21 -766.276698 6.9587 BFGS: 444 17:05:22 -766.420121 5.8165 BFGS: 445 17:05:23 -766.539639 4.9443 BFGS: 446 17:05:23 -766.622539 4.7916 BFGS: 447 17:05:24 -766.672210 4.2974 BFGS: 448 17:05:25 -766.717376 4.3270 BFGS: 449 17:05:26 -766.782528 4.3219 BFGS: 450 17:05:26 -766.846024 4.1432 BFGS: 451 17:05:26 -766.894269 3.5837 BFGS: 452 17:05:27 -766.941289 2.8475 BFGS: 453 17:05:27 -767.007618 2.5908 BFGS: 454 17:05:28 -767.094868 2.6761 BFGS: 455 17:05:29 -767.191469 2.9253 BFGS: 456 17:05:30 -767.260430 2.7499 BFGS: 457 17:05:31 -767.299594 2.3093 BFGS: 458 17:05:32 -767.320440 1.7882 BFGS: 459 17:05:32 -767.337078 1.8287 BFGS: 460 17:05:33 -767.355048 1.8093 BFGS: 461 17:05:34 -767.368861 1.6078 BFGS: 462 17:05:35 -767.378155 1.3868 BFGS: 463 17:05:36 -767.385203 1.2064 BFGS: 464 17:05:36 -767.391706 1.0128 BFGS: 465 17:05:37 -767.397280 0.9435 BFGS: 466 17:05:38 -767.401387 0.9462 BFGS: 467 17:05:39 -767.404650 0.9116 BFGS: 468 17:05:39 -767.407715 0.8565 BFGS: 469 17:05:41 -767.411299 0.8855 BFGS: 470 17:05:41 -767.415708 1.0011 BFGS: 471 17:05:42 -767.421537 1.1058 BFGS: 472 17:05:43 -767.428888 1.0690 BFGS: 473 17:05:44 -767.436251 0.8448 BFGS: 474 17:05:45 -767.441131 0.5762 BFGS: 475 17:05:46 -767.443489 0.5219 BFGS: 476 17:05:47 -767.444472 0.4441 BFGS: 477 17:05:49 -767.444971 0.4271 BFGS: 478 17:05:49 -767.445218 0.4201 BFGS: 479 17:05:51 -767.445391 0.4108 BFGS: 480 17:05:52 -767.445604 0.3975 BFGS: 481 17:05:53 -767.446047 0.3723 BFGS: 482 17:05:53 -767.447089 0.3200 BFGS: 483 17:05:55 -767.449318 0.3182 BFGS: 484 17:05:56 -767.452995 0.3332 BFGS: 485 17:05:57 -767.456753 0.2814 BFGS: 486 17:05:58 -767.458298 0.1566 BFGS: 487 17:05:59 -767.458551 0.1106 BFGS: 488 17:06:00 -767.458568 0.1031 BFGS: 489 17:06:00 -767.458577 0.0999 BFGS: 490 17:06:01 -767.458590 0.0967 BFGS: 491 17:06:02 -767.458611 0.0938 BFGS: 492 17:06:03 -767.458649 0.0909 BFGS: 493 17:06:03 -767.458726 0.1040 BFGS: 494 17:06:03 -767.458887 0.1238 BFGS: 495 17:06:04 -767.459174 0.1347 BFGS: 496 17:06:05 -767.459530 0.1163 BFGS: 497 17:06:06 -767.459746 0.0851 BFGS: 498 17:06:07 -767.459799 0.0930 BFGS: 499 17:06:07 -767.459807 0.0945 BFGS: 500 17:06:08 -767.459810 0.0948 BFGS: 501 17:06:09 -767.459821 0.0961 BFGS: 502 17:06:10 -767.459843 0.0969 BFGS: 503 17:06:11 -767.459902 0.0970 BFGS: 504 17:06:11 -767.460034 0.1074 BFGS: 505 17:06:12 -767.460300 0.1287 BFGS: 506 17:06:12 -767.460698 0.1133 BFGS: 507 17:06:13 -767.460781 0.0543 BFGS: 508 17:06:14 -767.461258 0.0393 BFGS: 509 17:06:15 -767.461313 0.0150 BFGS: 510 17:06:16 -767.461328 0.0011 BFGS: 511 17:06:17 -767.461328 0.0004 BFGS: 512 17:06:18 -767.461328 0.0001 BFGS: 513 17:06:19 -767.461328 0.0000 BFGS: 514 17:06:21 -767.461328 0.0000 BFGS: 515 17:06:22 -767.461328 0.0000 BFGS: 516 17:06:23 -767.461328 0.0000 BFGS: 517 17:06:23 -767.461328 0.0000 BFGS: 518 17:06:25 -767.461328 0.0000 BFGS: 519 17:06:26 -767.461328 0.0000 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