element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 11:39:14 -100.456628 23.7224 BFGS: 1 11:39:14 -112.485972 20.2229 BFGS: 2 11:39:14 -123.018436 18.9903 BFGS: 3 11:39:14 -132.613501 13.8916 BFGS: 4 11:39:14 -141.612795 13.3752 BFGS: 5 11:39:14 -147.754852 9.8115 BFGS: 6 11:39:14 -152.592651 7.4996 BFGS: 7 11:39:14 -155.960805 5.1109 BFGS: 8 11:39:14 -158.453596 3.4835 BFGS: 9 11:39:15 -159.832575 2.6117 BFGS: 10 11:39:15 -160.434180 3.4076 BFGS: 11 11:39:15 -160.805375 3.9408 BFGS: 12 11:39:15 -161.144034 4.2999 BFGS: 13 11:39:15 -161.482281 4.5685 BFGS: 14 11:39:15 -161.828440 4.7916 BFGS: 15 11:39:15 -162.183819 4.9970 BFGS: 16 11:39:15 -162.545293 5.1795 BFGS: 17 11:39:15 -162.912541 5.3520 BFGS: 18 11:39:15 -163.284658 5.5259 BFGS: 19 11:39:15 -163.660139 5.6886 BFGS: 20 11:39:15 -164.038616 5.8509 BFGS: 21 11:39:15 -164.418462 6.0113 BFGS: 22 11:39:15 -164.799428 6.1716 BFGS: 23 11:39:15 -165.181481 6.3319 BFGS: 24 11:39:15 -165.565535 6.4922 BFGS: 25 11:39:15 -165.946781 6.6593 BFGS: 26 11:39:15 -166.325787 6.8244 BFGS: 27 11:39:15 -166.700899 6.9920 BFGS: 28 11:39:15 -167.070706 7.1625 BFGS: 29 11:39:16 -167.433855 7.3382 BFGS: 30 11:39:16 -167.788765 7.5207 BFGS: 31 11:39:16 -168.133082 7.7017 BFGS: 32 11:39:16 -168.470216 7.8861 BFGS: 33 11:39:16 -168.804676 8.0933 BFGS: 34 11:39:16 -169.143005 8.2801 BFGS: 35 11:39:16 -169.516190 8.4663 BFGS: 36 11:39:16 -169.915886 8.6425 BFGS: 37 11:39:16 -170.344253 8.8136 BFGS: 38 11:39:16 -170.793881 8.9872 BFGS: 39 11:39:16 -171.260114 9.1583 BFGS: 40 11:39:16 -171.742617 9.3246 BFGS: 41 11:39:16 -172.243811 9.4909 BFGS: 42 11:39:16 -172.761450 9.6514 BFGS: 43 11:39:16 -173.295637 9.8066 BFGS: 44 11:39:16 -173.842979 9.9557 BFGS: 45 11:39:17 -174.399420 10.0982 BFGS: 46 11:39:17 -174.957195 10.2343 BFGS: 47 11:39:17 -175.515279 10.3621 BFGS: 48 11:39:17 -176.072200 10.4805 BFGS: 49 11:39:17 -176.628065 10.5875 BFGS: 50 11:39:17 -177.184213 10.6817 BFGS: 51 11:39:17 -177.742194 10.8499 BFGS: 52 11:39:17 -178.301857 11.0209 BFGS: 53 11:39:17 -178.864541 11.1754 BFGS: 54 11:39:17 -179.425040 11.3168 BFGS: 55 11:39:17 -179.986745 11.4412 BFGS: 56 11:39:17 -180.542823 11.5556 BFGS: 57 11:39:17 -181.093998 11.6593 BFGS: 58 11:39:17 -181.640705 11.7631 BFGS: 59 11:39:17 -182.184556 11.8480 BFGS: 60 11:39:17 -182.724406 11.9375 BFGS: 61 11:39:17 -183.267560 12.0087 BFGS: 62 11:39:17 -183.810998 12.0837 BFGS: 63 11:39:17 -184.359757 12.1425 BFGS: 64 11:39:17 -184.910518 12.2051 BFGS: 65 11:39:18 -185.470574 12.2562 BFGS: 66 11:39:18 -186.039988 12.2995 BFGS: 67 11:39:18 -186.619911 12.3373 BFGS: 68 11:39:18 -187.214556 12.3710 BFGS: 69 11:39:18 -187.829609 12.4043 BFGS: 70 11:39:18 -188.469528 12.4405 BFGS: 71 11:39:18 -189.141192 12.4564 BFGS: 72 11:39:18 -189.839646 12.4664 BFGS: 73 11:39:18 -190.568192 12.4703 BFGS: 74 11:39:18 -191.328507 12.4759 BFGS: 75 11:39:18 -192.120769 12.4674 BFGS: 76 11:39:18 -192.939771 12.4530 BFGS: 77 11:39:18 -193.780601 12.4384 BFGS: 78 11:39:18 -194.639968 12.4129 BFGS: 79 11:39:18 -195.501995 12.3879 BFGS: 80 11:39:18 -196.358718 12.3503 BFGS: 81 11:39:18 -197.198340 12.3198 BFGS: 82 11:39:19 -197.989582 12.2762 BFGS: 83 11:39:19 -198.774222 12.2366 BFGS: 84 11:39:19 -199.557346 12.1829 BFGS: 85 11:39:19 -200.345207 12.1280 BFGS: 86 11:39:19 -201.140258 12.0810 BFGS: 87 11:39:19 -201.920533 12.0189 BFGS: 88 11:39:19 -202.685274 11.9598 BFGS: 89 11:39:19 -203.434645 11.9022 BFGS: 90 11:39:19 -204.171174 11.8487 BFGS: 91 11:39:19 -204.896208 11.7938 BFGS: 92 11:39:19 -205.610670 11.7399 BFGS: 93 11:39:20 -206.316854 11.6854 BFGS: 94 11:39:20 -207.015466 11.6338 BFGS: 95 11:39:20 -207.707369 11.5853 BFGS: 96 11:39:20 -208.394361 11.5436 BFGS: 97 11:39:20 -209.076396 11.4987 BFGS: 98 11:39:20 -209.753437 11.4553 BFGS: 99 11:39:20 -210.427027 11.4167 BFGS: 100 11:39:20 -211.096345 11.3787 BFGS: 101 11:39:21 -211.759259 11.3397 BFGS: 102 11:39:21 -212.418355 11.3038 BFGS: 103 11:39:21 -213.073603 11.2707 BFGS: 104 11:39:21 -213.724659 11.2404 BFGS: 105 11:39:21 -214.371320 11.2164 BFGS: 106 11:39:21 -215.013257 11.1991 BFGS: 107 11:39:21 -215.649004 11.1843 BFGS: 108 11:39:21 -216.277021 11.1654 BFGS: 109 11:39:22 -216.903666 11.1539 BFGS: 110 11:39:22 -217.523068 11.1388 BFGS: 111 11:39:22 -218.150647 11.1255 BFGS: 112 11:39:22 -218.787276 11.1152 BFGS: 113 11:39:22 -219.437342 11.4797 BFGS: 114 11:39:22 -220.106114 12.0003 BFGS: 115 11:39:22 -220.783661 12.5373 BFGS: 116 11:39:22 -221.447422 13.0675 BFGS: 117 11:39:23 -222.117260 13.6244 BFGS: 118 11:39:23 -222.788433 14.2003 BFGS: 119 11:39:23 -223.460235 14.7896 BFGS: 120 11:39:23 -224.140733 15.3940 BFGS: 121 11:39:23 -224.830435 16.0143 BFGS: 122 11:39:23 -225.535761 16.6494 BFGS: 123 11:39:23 -226.263387 17.2849 BFGS: 124 11:39:23 -227.031509 17.9544 BFGS: 125 11:39:24 -227.845086 18.6501 BFGS: 126 11:39:24 -228.710995 19.3640 BFGS: 127 11:39:24 -229.556916 20.0430 BFGS: 128 11:39:24 -230.386414 20.6827 BFGS: 129 11:39:24 -231.199031 21.2851 BFGS: 130 11:39:24 -231.999698 21.8445 BFGS: 131 11:39:24 -232.781470 22.3675 BFGS: 132 11:39:24 -233.548933 22.8532 BFGS: 133 11:39:25 -234.301778 23.3061 BFGS: 134 11:39:25 -235.045210 23.7293 BFGS: 135 11:39:25 -235.781896 24.1261 BFGS: 136 11:39:25 -236.510048 24.4985 BFGS: 137 11:39:25 -237.231551 24.8469 BFGS: 138 11:39:25 -237.958204 25.1769 BFGS: 139 11:39:25 -238.687292 25.4932 BFGS: 140 11:39:25 -239.422836 25.7958 BFGS: 141 11:39:25 -240.186570 26.0983 BFGS: 142 11:39:26 -241.023544 26.4462 BFGS: 143 11:39:26 -241.746290 26.7053 BFGS: 144 11:39:26 -242.524059 27.0327 BFGS: 145 11:39:26 -243.305219 27.3350 BFGS: 146 11:39:26 -244.166817 27.8110 BFGS: 147 11:39:26 -245.024522 28.1990 BFGS: 148 11:39:26 -245.815332 28.3919 BFGS: 149 11:39:27 -246.684340 28.6127 BFGS: 150 11:39:27 -247.652251 28.9469 BFGS: 151 11:39:27 -248.682783 29.4415 BFGS: 152 11:39:27 -249.693411 30.0404 BFGS: 153 11:39:27 -250.668147 30.7027 BFGS: 154 11:39:27 -251.614029 31.4388 BFGS: 155 11:39:27 -252.588371 32.4323 BFGS: 156 11:39:28 -253.519032 33.4672 BFGS: 157 11:39:28 -254.435654 34.5302 BFGS: 158 11:39:28 -255.351357 35.6147 BFGS: 159 11:39:28 -256.264994 36.7234 BFGS: 160 11:39:28 -257.178897 37.8542 BFGS: 161 11:39:28 -258.093130 39.0124 BFGS: 162 11:39:28 -259.011566 40.1998 BFGS: 163 11:39:29 -259.939479 41.4029 BFGS: 164 11:39:29 -260.871729 42.6203 BFGS: 165 11:39:29 -261.807481 43.8579 BFGS: 166 11:39:29 -262.746614 45.1128 BFGS: 167 11:39:29 -263.687845 46.3877 BFGS: 168 11:39:29 -264.624857 47.6871 BFGS: 169 11:39:30 -265.566671 49.0050 BFGS: 170 11:39:30 -266.509038 50.3339 BFGS: 171 11:39:30 -267.450769 51.6686 BFGS: 172 11:39:30 -268.395201 53.0114 BFGS: 173 11:39:30 -269.342100 54.3406 BFGS: 174 11:39:30 -270.287260 55.6627 BFGS: 175 11:39:30 -271.229844 56.9781 BFGS: 176 11:39:30 -272.168447 58.2787 BFGS: 177 11:39:31 -273.101291 59.5681 BFGS: 178 11:39:31 -274.026731 60.8446 BFGS: 179 11:39:31 -274.941234 62.1096 BFGS: 180 11:39:31 -275.846181 63.3646 BFGS: 181 11:39:31 -276.739170 64.6022 BFGS: 182 11:39:31 -277.619515 65.8277 BFGS: 183 11:39:31 -278.488046 67.0343 BFGS: 184 11:39:31 -279.343002 68.2173 BFGS: 185 11:39:32 -280.185236 69.3741 BFGS: 186 11:39:32 -281.017632 70.5020 BFGS: 187 11:39:32 -281.838986 71.5991 BFGS: 188 11:39:32 -282.652749 72.6738 BFGS: 189 11:39:32 -283.459685 73.7206 BFGS: 190 11:39:32 -284.261956 74.7490 BFGS: 191 11:39:32 -285.056046 75.7624 BFGS: 192 11:39:33 -285.884614 76.7575 BFGS: 193 11:39:33 -286.707969 77.7232 BFGS: 194 11:39:33 -287.526770 78.6992 BFGS: 195 11:39:33 -288.340583 79.6677 BFGS: 196 11:39:33 -289.148317 80.6376 BFGS: 197 11:39:33 -289.947111 81.6052 BFGS: 198 11:39:34 -290.726012 82.5752 BFGS: 199 11:39:34 -291.468395 83.5506 BFGS: 200 11:39:34 -292.343589 84.4636 BFGS: 201 11:39:34 -293.174373 85.3670 BFGS: 202 11:39:34 -294.010661 86.2760 BFGS: 203 11:39:34 -294.850915 87.1763 BFGS: 204 11:39:34 -295.699934 88.0717 BFGS: 205 11:39:34 -296.554377 88.9600 BFGS: 206 11:39:34 -297.413260 89.8428 BFGS: 207 11:39:34 -298.278967 90.7227 BFGS: 208 11:39:35 -299.151348 91.8196 BFGS: 209 11:39:35 -300.033945 93.0388 BFGS: 210 11:39:35 -300.918383 94.2618 BFGS: 211 11:39:35 -301.808540 95.4674 BFGS: 212 11:39:35 -302.691119 96.7127 BFGS: 213 11:39:35 -303.582258 97.9311 BFGS: 214 11:39:35 -304.470590 99.1691 BFGS: 215 11:39:35 -305.366516 100.3874 BFGS: 216 11:39:35 -306.258985 101.6380 BFGS: 217 11:39:35 -307.160258 102.8625 BFGS: 218 11:39:36 -308.058689 104.1116 BFGS: 219 11:39:36 -308.967905 105.3292 BFGS: 220 11:39:36 -309.870635 106.5876 BFGS: 221 11:39:36 -310.788237 107.7988 BFGS: 222 11:39:36 -311.694990 109.0712 BFGS: 223 11:39:36 -312.621681 110.2801 BFGS: 224 11:39:36 -313.535043 111.5566 BFGS: 225 11:39:37 -314.468274 112.7735 BFGS: 226 11:39:37 -315.399325 113.9936 BFGS: 227 11:39:37 -316.330328 115.2010 BFGS: 228 11:39:37 -317.259352 116.4037 BFGS: 229 11:39:37 -318.185713 117.6060 BFGS: 230 11:39:38 -319.108873 118.8038 BFGS: 231 11:39:38 -320.030827 119.9942 BFGS: 232 11:39:38 -320.948100 121.1779 BFGS: 233 11:39:38 -321.859335 122.3644 BFGS: 234 11:39:38 -322.763925 123.5440 BFGS: 235 11:39:39 -323.659940 124.7281 BFGS: 236 11:39:39 -324.548873 125.9013 BFGS: 237 11:39:39 -325.423763 127.0871 BFGS: 238 11:39:39 -326.292691 128.2429 BFGS: 239 11:39:40 -327.143627 129.4142 BFGS: 240 11:39:40 -327.983493 130.5479 BFGS: 241 11:39:40 -328.802110 131.7003 BFGS: 242 11:39:40 -329.608173 132.7997 BFGS: 243 11:39:40 -330.391239 133.9048 BFGS: 244 11:39:41 -331.163205 134.9313 BFGS: 245 11:39:41 -331.907826 135.9753 BFGS: 246 11:39:41 -332.649161 136.9105 BFGS: 247 11:39:41 -333.360039 137.8690 BFGS: 248 11:39:41 -334.076147 138.6845 BFGS: 249 11:39:41 -334.756753 139.5407 BFGS: 250 11:39:41 -335.458084 140.2121 BFGS: 251 11:39:42 -336.115095 140.9592 BFGS: 252 11:39:42 -336.803197 141.5074 BFGS: 253 11:39:42 -337.452465 142.1114 BFGS: 254 11:39:42 -338.121967 142.5662 BFGS: 255 11:39:42 -338.769921 143.0274 BFGS: 256 11:39:42 -339.428692 143.3933 BFGS: 257 11:39:43 -340.075037 143.7627 BFGS: 258 11:39:43 -340.726681 144.0932 BFGS: 259 11:39:43 -341.369523 144.4547 BFGS: 260 11:39:44 -342.013424 144.8389 BFGS: 261 11:39:44 -342.649007 145.2874 BFGS: 262 11:39:44 -343.282253 145.7851 BFGS: 263 11:39:44 -343.904678 146.3435 BFGS: 264 11:39:44 -344.519659 146.9340 BFGS: 265 11:39:45 -345.120745 147.5466 BFGS: 266 11:39:45 -345.716683 148.1351 BFGS: 267 11:39:45 -346.302541 148.7015 BFGS: 268 11:39:46 -346.894057 149.1987 BFGS: 269 11:39:46 -347.483946 149.6532 BFGS: 270 11:39:46 -348.097257 150.0283 BFGS: 271 11:39:46 -348.706535 150.3607 BFGS: 272 11:39:47 -349.358440 150.6091 BFGS: 273 11:39:47 -350.001333 150.8297 BFGS: 274 11:39:47 -350.688465 150.9894 BFGS: 275 11:39:47 -351.388139 151.1068 BFGS: 276 11:39:48 -352.129457 151.1817 BFGS: 277 11:39:48 -352.900676 151.2200 BFGS: 278 11:39:48 -353.716588 151.2424 BFGS: 279 11:39:48 -354.570635 151.2596 BFGS: 280 11:39:49 -355.458011 151.2849 BFGS: 281 11:39:49 -356.344827 151.3170 BFGS: 282 11:39:49 -357.241541 151.3558 BFGS: 283 11:39:49 -358.154763 151.3901 BFGS: 284 11:39:50 -359.092378 151.4201 BFGS: 285 11:39:50 -360.025106 151.4280 BFGS: 286 11:39:50 -360.944852 151.4207 BFGS: 287 11:39:51 -361.856181 151.3816 BFGS: 288 11:39:51 -362.756480 151.3233 BFGS: 289 11:39:51 -363.651757 151.2295 BFGS: 290 11:39:51 -364.540659 151.1160 BFGS: 291 11:39:52 -365.429594 150.9632 BFGS: 292 11:39:52 -366.317465 150.7875 BFGS: 293 11:39:52 -367.210096 150.5675 BFGS: 294 11:39:53 -368.087685 150.3230 BFGS: 295 11:39:53 -368.919414 150.0582 BFGS: 296 11:39:53 -369.762621 149.8153 BFGS: 297 11:39:53 -370.612146 149.5669 BFGS: 298 11:39:54 -371.481802 149.3278 BFGS: 299 11:39:54 -372.350909 149.0731 BFGS: 300 11:39:54 -373.238568 148.8221 BFGS: 301 11:39:54 -374.126033 148.5505 BFGS: 302 11:39:55 -375.051584 148.2774 BFGS: 303 11:39:55 -375.958077 147.9759 BFGS: 304 11:39:55 -376.956898 147.6833 BFGS: 305 11:39:55 -377.906579 147.3450 BFGS: 306 11:39:55 -378.984758 147.0047 BFGS: 307 11:39:56 -380.002917 146.5984 BFGS: 308 11:39:56 -381.381215 146.2400 BFGS: 309 11:39:56 -382.747960 145.7281 BFGS: 310 11:39:56 -384.358225 145.0541 BFGS: 311 11:39:56 -386.826306 144.2717 BFGS: 312 11:39:57 -389.866307 143.1275 BFGS: 313 11:39:57 -394.705696 141.4407 BFGS: 314 11:39:57 -400.394820 139.0421 BFGS: 315 11:39:57 -406.315327 136.2005 BFGS: 316 11:39:58 -411.536795 133.3544 BFGS: 317 11:39:58 -416.381481 130.4061 BFGS: 318 11:39:58 -421.003534 127.3029 BFGS: 319 11:39:59 -425.488752 124.0068 BFGS: 320 11:39:59 -429.882587 120.4976 BFGS: 321 11:39:59 -434.226343 116.7479 BFGS: 322 11:40:00 -438.555588 112.7323 BFGS: 323 11:40:00 -442.886176 108.4391 BFGS: 324 11:40:00 -447.205273 103.8931 BFGS: 325 11:40:00 -451.496025 99.1277 BFGS: 326 11:40:00 -455.739963 94.1783 BFGS: 327 11:40:01 -459.926728 89.0759 BFGS: 328 11:40:01 -464.057335 83.8429 BFGS: 329 11:40:01 -468.132732 78.5068 BFGS: 330 11:40:02 -472.163210 73.0907 BFGS: 331 11:40:02 -476.148808 67.6277 BFGS: 332 11:40:02 -480.090007 62.1518 BFGS: 333 11:40:03 -483.989813 57.0752 BFGS: 334 11:40:03 -487.756187 52.7573 BFGS: 335 11:40:03 -491.276405 48.7519 BFGS: 336 11:40:03 -494.575166 45.0577 BFGS: 337 11:40:04 -497.674081 41.6754 BFGS: 338 11:40:04 -500.590777 38.6044 BFGS: 339 11:40:04 -503.357096 35.8163 BFGS: 340 11:40:04 -505.994888 33.2928 BFGS: 341 11:40:05 -508.508734 31.0260 BFGS: 342 11:40:05 -510.921812 28.9876 BFGS: 343 11:40:05 -513.240192 27.1692 BFGS: 344 11:40:05 -515.459936 25.5589 BFGS: 345 11:40:06 -517.576119 24.1523 BFGS: 346 11:40:06 -519.579431 22.9412 BFGS: 347 11:40:06 -521.460259 21.9205 BFGS: 348 11:40:07 -523.221360 21.0712 BFGS: 349 11:40:07 -524.857930 20.3837 BFGS: 350 11:40:07 -526.380619 19.8300 BFGS: 351 11:40:07 -527.792710 19.3927 BFGS: 352 11:40:07 -529.099227 19.0489 BFGS: 353 11:40:08 -530.313650 18.7753 BFGS: 354 11:40:08 -531.441518 18.5526 BFGS: 355 11:40:08 -532.489040 18.3677 BFGS: 356 11:40:08 -533.463914 18.2049 BFGS: 357 11:40:09 -534.369952 18.0548 BFGS: 358 11:40:09 -535.221517 17.9097 BFGS: 359 11:40:09 -536.023063 17.7647 BFGS: 360 11:40:09 -536.781432 17.6139 BFGS: 361 11:40:10 -537.500743 17.4573 BFGS: 362 11:40:10 -538.189662 17.2919 BFGS: 363 11:40:10 -538.858541 17.1133 BFGS: 364 11:40:11 -539.512737 16.9145 BFGS: 365 11:40:11 -540.157172 16.6997 BFGS: 366 11:40:11 -540.797825 16.4683 BFGS: 367 11:40:11 -541.449640 16.1964 BFGS: 368 11:40:11 -542.111406 16.5156 BFGS: 369 11:40:11 -542.790912 17.1177 BFGS: 370 11:40:11 -543.495384 17.6793 BFGS: 371 11:40:12 -544.226642 18.1938 BFGS: 372 11:40:12 -544.994609 18.6618 BFGS: 373 11:40:12 -545.806829 19.5416 BFGS: 374 11:40:12 -546.664657 20.7398 BFGS: 375 11:40:12 -547.579765 21.9686 BFGS: 376 11:40:12 -548.563452 23.2219 BFGS: 377 11:40:12 -549.627886 24.4971 BFGS: 378 11:40:12 -550.791532 25.7769 BFGS: 379 11:40:13 -552.085430 27.0713 BFGS: 380 11:40:13 -553.596062 28.3126 BFGS: 381 11:40:13 -555.500114 29.1692 BFGS: 382 11:40:13 -557.350068 28.6900 BFGS: 383 11:40:14 -558.929044 28.1520 BFGS: 384 11:40:14 -560.367385 27.5620 BFGS: 385 11:40:14 -561.737876 26.9336 BFGS: 386 11:40:14 -563.051962 26.2674 BFGS: 387 11:40:15 -564.309578 25.5742 BFGS: 388 11:40:15 -565.505921 24.8583 BFGS: 389 11:40:15 -566.637082 24.1004 BFGS: 390 11:40:15 -567.705781 23.3597 BFGS: 391 11:40:16 -568.705597 22.5672 BFGS: 392 11:40:16 -569.639819 21.7652 BFGS: 393 11:40:16 -570.506207 20.9676 BFGS: 394 11:40:17 -571.304528 20.1695 BFGS: 395 11:40:17 -572.036310 19.4116 BFGS: 396 11:40:17 -572.702117 18.6649 BFGS: 397 11:40:17 -573.305872 17.9760 BFGS: 398 11:40:18 -573.851805 17.3247 BFGS: 399 11:40:18 -574.348013 16.7510 BFGS: 400 11:40:18 -574.801186 16.2433 BFGS: 401 11:40:18 -575.219711 16.2995 BFGS: 402 11:40:19 -575.612707 16.3755 BFGS: 403 11:40:19 -575.987594 16.3848 BFGS: 404 11:40:19 -576.353232 16.3616 BFGS: 405 11:40:20 -576.715248 16.2867 BFGS: 406 11:40:20 -577.078228 16.1652 BFGS: 407 11:40:20 -577.445637 15.9865 BFGS: 408 11:40:20 -577.818653 15.7787 BFGS: 409 11:40:21 -578.199213 15.5366 BFGS: 410 11:40:21 -578.587685 15.2589 BFGS: 411 11:40:21 -578.983802 14.9431 BFGS: 412 11:40:21 -579.388199 14.5886 BFGS: 413 11:40:21 -579.800809 14.2124 BFGS: 414 11:40:21 -580.220815 13.8049 BFGS: 415 11:40:22 -580.649060 13.3725 BFGS: 416 11:40:22 -581.084827 12.9158 BFGS: 417 11:40:22 -581.527176 12.4318 BFGS: 418 11:40:22 -581.976311 12.1078 BFGS: 419 11:40:23 -582.432022 11.8744 BFGS: 420 11:40:23 -582.893863 11.6246 BFGS: 421 11:40:23 -583.362028 11.3765 BFGS: 422 11:40:23 -583.835509 11.1163 BFGS: 423 11:40:23 -584.314130 10.8567 BFGS: 424 11:40:24 -584.796345 10.5968 BFGS: 425 11:40:24 -585.283357 10.9529 BFGS: 426 11:40:24 -585.773982 11.8067 BFGS: 427 11:40:24 -586.267768 12.6902 BFGS: 428 11:40:25 -586.762478 13.6065 BFGS: 429 11:40:25 -587.258283 14.5516 BFGS: 430 11:40:25 -587.754197 15.5217 BFGS: 431 11:40:25 -588.249903 16.5169 BFGS: 432 11:40:26 -588.742194 17.5286 BFGS: 433 11:40:26 -589.230793 18.5609 BFGS: 434 11:40:26 -589.715307 19.6121 BFGS: 435 11:40:27 -590.194941 20.6750 BFGS: 436 11:40:27 -590.667001 21.7492 BFGS: 437 11:40:27 -591.130858 22.8337 BFGS: 438 11:40:28 -591.586419 23.9206 BFGS: 439 11:40:28 -592.033097 25.0042 BFGS: 440 11:40:28 -592.471719 26.0831 BFGS: 441 11:40:28 -592.906075 27.1469 BFGS: 442 11:40:28 -593.340622 28.1859 BFGS: 443 11:40:29 -593.783423 29.1862 BFGS: 444 11:40:29 -594.243027 30.1339 BFGS: 445 11:40:29 -594.727223 31.0230 BFGS: 446 11:40:29 -595.252194 31.8393 BFGS: 447 11:40:30 -595.827474 32.5812 BFGS: 448 11:40:30 -596.457665 33.2560 BFGS: 449 11:40:30 -597.143722 33.8780 BFGS: 450 11:40:30 -597.877701 34.4523 BFGS: 451 11:40:31 -598.656759 34.9871 BFGS: 452 11:40:31 -599.472712 35.4944 BFGS: 453 11:40:31 -600.311419 35.9864 BFGS: 454 11:40:32 -601.176816 36.4522 BFGS: 455 11:40:32 -602.062317 36.8963 BFGS: 456 11:40:32 -602.965590 37.3203 BFGS: 457 11:40:32 -603.875587 37.7334 BFGS: 458 11:40:33 -604.791932 38.1315 BFGS: 459 11:40:33 -605.716023 38.5084 BFGS: 460 11:40:33 -606.654125 38.8605 BFGS: 461 11:40:33 -607.599805 39.1831 BFGS: 462 11:40:34 -608.557899 39.4792 BFGS: 463 11:40:34 -609.526395 39.7466 BFGS: 464 11:40:34 -610.503837 39.9842 BFGS: 465 11:40:34 -611.489216 40.1925 BFGS: 466 11:40:34 -612.486815 40.3704 BFGS: 467 11:40:34 -613.489616 40.5112 BFGS: 468 11:40:34 -614.503473 40.6171 BFGS: 469 11:40:34 -615.525942 40.6777 BFGS: 470 11:40:34 -616.562735 40.6930 BFGS: 471 11:40:35 -617.604581 40.6497 BFGS: 472 11:40:35 -618.656868 40.5621 BFGS: 473 11:40:35 -619.715790 40.3926 BFGS: 474 11:40:35 -620.799275 40.1606 BFGS: 475 11:40:35 -621.875281 39.8156 BFGS: 476 11:40:35 -622.990126 39.4070 BFGS: 477 11:40:35 -624.074887 38.8935 BFGS: 478 11:40:36 -625.221090 38.6271 BFGS: 479 11:40:36 -626.297930 37.7579 BFGS: 480 11:40:36 -627.453854 37.0668 BFGS: 481 11:40:36 -628.522335 35.6958 BFGS: 482 11:40:36 -629.643135 34.3750 BFGS: 483 11:40:36 -630.671200 32.8218 BFGS: 484 11:40:36 -631.693694 32.9420 BFGS: 485 11:40:36 -632.669950 32.9101 BFGS: 486 11:40:37 -633.653038 32.7516 BFGS: 487 11:40:37 -634.653060 32.5262 BFGS: 488 11:40:37 -635.678594 32.2388 BFGS: 489 11:40:37 -636.718256 31.9029 BFGS: 490 11:40:37 -637.759666 31.5322 BFGS: 491 11:40:37 -638.767153 31.1589 BFGS: 492 11:40:37 -639.733175 30.7593 BFGS: 493 11:40:37 -640.627512 30.3427 BFGS: 494 11:40:38 -641.426570 29.9336 BFGS: 495 11:40:38 -642.081291 29.5606 BFGS: 496 11:40:38 -642.600175 29.6496 BFGS: 497 11:40:38 -643.004853 30.7552 BFGS: 498 11:40:38 -643.315556 31.9664 BFGS: 499 11:40:38 -643.556900 33.2712 BFGS: 500 11:40:38 -643.759208 34.6422 BFGS: 501 11:40:38 -643.965307 36.0035 BFGS: 502 11:40:38 -644.217436 37.2450 BFGS: 503 11:40:38 -644.553361 38.1424 BFGS: 504 11:40:38 -644.989156 38.8158 BFGS: 505 11:40:38 -645.513037 39.3426 BFGS: 506 11:40:38 -646.108988 39.7191 BFGS: 507 11:40:38 -646.763581 39.9740 BFGS: 508 11:40:38 -647.468514 40.1394 BFGS: 509 11:40:39 -648.217454 40.2368 BFGS: 510 11:40:39 -649.004918 40.2742 BFGS: 511 11:40:39 -649.823601 40.2676 BFGS: 512 11:40:39 -650.675112 40.2167 BFGS: 513 11:40:39 -651.553036 40.1235 BFGS: 514 11:40:39 -652.456283 39.9877 BFGS: 515 11:40:39 -653.378533 39.8123 BFGS: 516 11:40:39 -654.324486 39.5886 BFGS: 517 11:40:39 -655.286145 39.3229 BFGS: 518 11:40:39 -656.265245 39.0074 BFGS: 519 11:40:39 -657.259683 38.6424 BFGS: 520 11:40:39 -658.271640 38.2104 BFGS: 521 11:40:39 -659.297649 37.7263 BFGS: 522 11:40:40 -660.333174 37.1826 BFGS: 523 11:40:40 -661.382071 36.5650 BFGS: 524 11:40:40 -662.434942 35.8930 BFGS: 525 11:40:40 -663.496756 35.1541 BFGS: 526 11:40:40 -664.550106 34.3658 BFGS: 527 11:40:40 -665.583023 33.5211 BFGS: 528 11:40:40 -666.587686 32.6386 BFGS: 529 11:40:40 -667.546598 31.7282 BFGS: 530 11:40:40 -668.457966 30.7956 BFGS: 531 11:40:40 -669.319829 29.8444 BFGS: 532 11:40:40 -670.120731 28.8765 BFGS: 533 11:40:40 -670.862236 27.8965 BFGS: 534 11:40:41 -671.530472 26.9149 BFGS: 535 11:40:41 -672.129228 25.9338 BFGS: 536 11:40:41 -672.650745 24.9497 BFGS: 537 11:40:41 -673.100008 23.9569 BFGS: 538 11:40:41 -673.466783 22.9636 BFGS: 539 11:40:41 -673.759424 21.9579 BFGS: 540 11:40:41 -673.972595 20.9483 BFGS: 541 11:40:41 -674.127892 19.8670 BFGS: 542 11:40:41 -674.234638 18.9280 BFGS: 543 11:40:41 -674.371410 18.2652 BFGS: 544 11:40:41 -674.714202 16.8215 BFGS: 545 11:40:41 -675.287408 15.6553 BFGS: 546 11:40:41 -675.771279 14.9772 BFGS: 547 11:40:42 -676.259984 14.6692 BFGS: 548 11:40:42 -676.792856 14.4571 BFGS: 549 11:40:42 -677.379980 14.2414 BFGS: 550 11:40:42 -678.027586 13.9985 BFGS: 551 11:40:42 -678.743245 13.6842 BFGS: 552 11:40:42 -679.540207 13.2653 BFGS: 553 11:40:42 -680.416963 12.7230 BFGS: 554 11:40:42 -681.379258 12.0029 BFGS: 555 11:40:42 -682.420358 11.6463 BFGS: 556 11:40:42 -683.336422 11.2819 BFGS: 557 11:40:42 -684.146268 10.8837 BFGS: 558 11:40:42 -684.865551 10.4332 BFGS: 559 11:40:43 -685.503963 9.9450 BFGS: 560 11:40:43 -686.074856 9.4126 BFGS: 561 11:40:43 -686.583567 8.8349 BFGS: 562 11:40:43 -687.037027 8.2109 BFGS: 563 11:40:43 -687.435934 7.5466 BFGS: 564 11:40:43 -687.780646 6.8399 BFGS: 565 11:40:43 -688.068623 6.0918 BFGS: 566 11:40:43 -688.294956 5.3131 BFGS: 567 11:40:43 -688.453197 4.7884 BFGS: 568 11:40:43 -688.528350 4.6235 BFGS: 569 11:40:43 -688.549759 4.4993 BFGS: 570 11:40:43 -688.579110 4.2640 BFGS: 571 11:40:44 -688.583917 4.2566 BFGS: 572 11:40:44 -688.586547 4.2660 BFGS: 573 11:40:44 -688.588212 4.2745 BFGS: 574 11:40:44 -688.589651 4.2707 BFGS: 575 11:40:44 -688.591064 4.2405 BFGS: 576 11:40:44 -688.592831 4.2024 BFGS: 577 11:40:44 -688.597599 4.1056 BFGS: 578 11:40:44 -688.607129 3.9696 BFGS: 579 11:40:44 -688.631195 3.7232 BFGS: 580 11:40:44 -688.688607 3.3857 BFGS: 581 11:40:44 -688.828172 3.1849 BFGS: 582 11:40:44 -689.144984 3.8427 BFGS: 583 11:40:44 -689.639784 4.3513 BFGS: 584 11:40:45 -690.042823 4.2561 BFGS: 585 11:40:45 -690.373504 3.9278 BFGS: 586 11:40:45 -690.658168 3.4991 BFGS: 587 11:40:45 -690.898990 2.9674 BFGS: 588 11:40:45 -691.099493 2.3871 BFGS: 589 11:40:45 -691.253985 1.7553 BFGS: 590 11:40:45 -691.360754 1.0891 BFGS: 591 11:40:45 -691.414387 0.3672 BFGS: 592 11:40:45 -691.420968 0.0900 BFGS: 593 11:40:45 -691.421200 0.0586 BFGS: 594 11:40:45 -691.421319 0.0080 BFGS: 595 11:40:45 -691.421321 0.0072 BFGS: 596 11:40:46 -691.421322 0.0031 BFGS: 597 11:40:46 -691.421322 0.0009 BFGS: 598 11:40:46 -691.421322 0.0003 BFGS: 599 11:40:46 -691.421322 0.0002 BFGS: 600 11:40:46 -691.421322 0.0001 BFGS: 601 11:40:46 -691.421322 0.0000 BFGS: 602 11:40:46 -691.421322 0.0000 BFGS: 603 11:40:46 -691.421322 0.0000 BFGS: 604 11:40:46 -691.421322 0.0000 BFGS: 605 11:40:46 -691.421322 0.0000 BFGS: 606 11:40:46 -691.421322 0.0000 BFGS: 607 11:40:46 -691.421322 0.0000 BFGS: 608 11:40:46 -691.421322 0.0000 Minimization converged after 608 steps. Maximum force component: 1.1337705032432978e-08 eV/Angstrom Maximum stress component: 1.3545682531437877e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.75100015e-32 3.05871176e-31 1.67048634e-32] [1.45510635e-15 4.18081472e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.47999278e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.93182464e-16 4.40605901e-01 2.50000000e-01] [5.00000000e-01 9.40605901e-01 2.50000000e-01] [1.54264469e-15 5.59394099e-01 7.50000000e-01] [5.00000000e-01 5.93940993e-02 7.50000000e-01] [1.02000610e-01 2.53558647e-01 8.96047156e-01] [8.97999390e-01 2.53558647e-01 6.03952844e-01] [6.02000610e-01 7.53558647e-01 8.96047156e-01] [3.97999390e-01 7.53558647e-01 6.03952844e-01] [8.97999390e-01 7.46441353e-01 1.03952844e-01] [1.02000610e-01 7.46441353e-01 3.96047156e-01] [3.97999390e-01 2.46441353e-01 1.03952844e-01] [6.02000610e-01 2.46441353e-01 3.96047156e-01] [2.33239547e-01 3.93636283e-01 6.48652783e-01] [7.66760453e-01 3.93636283e-01 8.51347217e-01] [7.33239547e-01 8.93636283e-01 6.48652783e-01] [2.66760453e-01 8.93636283e-01 8.51347217e-01] [7.66760453e-01 6.06363717e-01 3.51347217e-01] [2.33239547e-01 6.06363717e-01 1.48652783e-01] [2.66760453e-01 1.06363717e-01 3.51347217e-01] [7.33239547e-01 1.06363717e-01 1.48652783e-01]] cellpar = Cell([[5.035695120711563, 8.59410584268969e-17, -0.9370112338872716], [5.850640849322055e-18, 3.744236379560266, 3.555052418523111e-17], [-2.0351818434662845, 4.2345353377841906e-17, 4.879620266301065]]) forces = [[ 5.07156051e-29 -2.36294536e-29 1.89679888e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.17797041e-29 5.42364329e-46 -5.91337224e-30] [ 1.27118816e-28 1.18147268e-29 -2.36534890e-29] [-1.14146754e-26 -7.28861396e-09 -6.91418530e-26] [-1.14336113e-26 -7.28861396e-09 -6.91667344e-26] [ 1.13889878e-26 7.28861396e-09 6.92034425e-26] [ 1.14146754e-26 7.28861396e-09 6.91418530e-26] [-6.04491918e-10 -1.62101825e-09 -2.11239224e-09] [ 6.04491918e-10 -1.62101825e-09 2.11239224e-09] [-6.04491918e-10 -1.62101825e-09 -2.11239224e-09] [ 6.04491918e-10 -1.62101825e-09 2.11239224e-09] [ 6.04491918e-10 1.62101825e-09 2.11239224e-09] [-6.04491918e-10 1.62101825e-09 -2.11239224e-09] [ 6.04491918e-10 1.62101825e-09 2.11239224e-09] [-6.04491918e-10 1.62101825e-09 -2.11239224e-09] [-1.13377050e-08 1.21564124e-09 1.08983044e-08] [ 1.13377050e-08 1.21564124e-09 -1.08983044e-08] [-1.13377050e-08 1.21564124e-09 1.08983044e-08] [ 1.13377050e-08 1.21564124e-09 -1.08983044e-08] [ 1.13377050e-08 -1.21564124e-09 -1.08983044e-08] [-1.13377050e-08 -1.21564124e-09 1.08983044e-08] [ 1.13377050e-08 -1.21564124e-09 -1.08983044e-08] [-1.13377050e-08 -1.21564124e-09 1.08983044e-08]] stress = [ 6.48323023e-10 -1.35456825e-09 -2.69855554e-10 -5.00315925e-28 6.35853102e-11 -2.11083637e-27] energy per atom = -28.809221767480626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.