element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 16:18:34 -97.940866 70.809214 BFGS: 1 16:18:34 -120.998642 43.539874 BFGS: 2 16:18:34 -132.421326 38.250849 BFGS: 3 16:18:34 -142.793258 28.479754 BFGS: 4 16:18:34 -150.053625 21.013065 BFGS: 5 16:18:34 -154.554624 15.750813 BFGS: 6 16:18:34 -157.380648 12.029251 BFGS: 7 16:18:34 -159.329043 9.293496 BFGS: 8 16:18:34 -160.796827 7.258422 BFGS: 9 16:18:34 -161.911245 5.804576 BFGS: 10 16:18:35 -162.788884 4.755521 BFGS: 11 16:18:35 -163.516851 3.977409 BFGS: 12 16:18:35 -164.144407 3.393908 BFGS: 13 16:18:35 -164.702251 3.210015 BFGS: 14 16:18:35 -165.211688 3.233393 BFGS: 15 16:18:35 -165.683454 3.238728 BFGS: 16 16:18:35 -166.126173 3.229757 BFGS: 17 16:18:35 -166.546212 3.209247 BFGS: 18 16:18:35 -166.948493 3.179305 BFGS: 19 16:18:35 -167.337074 3.141603 BFGS: 20 16:18:35 -167.715664 3.113490 BFGS: 21 16:18:35 -168.088857 3.064901 BFGS: 22 16:18:35 -168.459723 3.012465 BFGS: 23 16:18:35 -168.831972 2.956727 BFGS: 24 16:18:35 -169.206454 2.898606 BFGS: 25 16:18:35 -169.586607 2.848865 BFGS: 26 16:18:35 -169.976884 2.787267 BFGS: 27 16:18:35 -170.381729 2.725193 BFGS: 28 16:18:35 -170.807882 2.663854 BFGS: 29 16:18:35 -171.264125 2.603105 BFGS: 30 16:18:35 -171.761627 2.545663 BFGS: 31 16:18:35 -172.316628 2.493372 BFGS: 32 16:18:35 -172.952414 2.601082 BFGS: 33 16:18:35 -173.703470 2.973624 BFGS: 34 16:18:36 -174.622312 3.450698 BFGS: 35 16:18:36 -175.791288 4.075548 BFGS: 36 16:18:36 -177.343813 4.915293 BFGS: 37 16:18:36 -179.504505 6.077871 BFGS: 38 16:18:36 -182.678698 7.776666 BFGS: 39 16:18:36 -186.976034 9.945306 BFGS: 40 16:18:36 -192.183373 12.396517 BFGS: 41 16:18:36 -198.374383 14.957693 BFGS: 42 16:18:36 -205.499782 17.093455 BFGS: 43 16:18:36 -213.169829 17.410649 BFGS: 44 16:18:36 -220.144401 12.479544 BFGS: 45 16:18:36 -223.277978 5.836076 BFGS: 46 16:18:36 -223.718201 5.237343 BFGS: 47 16:18:36 -224.127961 5.009674 BFGS: 48 16:18:36 -224.564848 5.664026 BFGS: 49 16:18:36 -225.016578 6.409702 BFGS: 50 16:18:36 -225.471053 7.166362 BFGS: 51 16:18:36 -225.925568 7.945418 BFGS: 52 16:18:36 -226.380801 8.744912 BFGS: 53 16:18:36 -226.834573 9.566180 BFGS: 54 16:18:36 -227.287263 10.407182 BFGS: 55 16:18:36 -227.738362 11.269371 BFGS: 56 16:18:36 -228.187726 12.153098 BFGS: 57 16:18:37 -228.635044 13.059544 BFGS: 58 16:18:37 -229.080070 13.989844 BFGS: 59 16:18:37 -229.522537 14.945430 BFGS: 60 16:18:37 -229.962201 15.927878 BFGS: 61 16:18:37 -230.398835 16.938966 BFGS: 62 16:18:37 -230.832254 17.980659 BFGS: 63 16:18:37 -231.262323 19.055124 BFGS: 64 16:18:37 -231.689065 20.162507 BFGS: 65 16:18:37 -232.113245 21.311225 BFGS: 66 16:18:37 -232.534286 22.500719 BFGS: 67 16:18:37 -232.953418 23.739284 BFGS: 68 16:18:37 -233.369569 25.017848 BFGS: 69 16:18:37 -233.784564 26.345681 BFGS: 70 16:18:37 -234.200184 27.728446 BFGS: 71 16:18:37 -234.617950 29.165620 BFGS: 72 16:18:38 -235.040060 30.661368 BFGS: 73 16:18:38 -235.470120 32.216696 BFGS: 74 16:18:38 -235.912997 33.831749 BFGS: 75 16:18:38 -236.373270 35.495439 BFGS: 76 16:18:38 -236.862468 37.209503 BFGS: 77 16:18:38 -237.379396 38.868093 BFGS: 78 16:18:38 -237.824073 40.013654 BFGS: 79 16:18:38 -238.230614 40.578235 BFGS: 80 16:18:38 -238.636195 40.566396 BFGS: 81 16:18:38 -239.070398 40.053085 BFGS: 82 16:18:38 -239.547943 39.149786 BFGS: 83 16:18:39 -240.070954 37.964932 BFGS: 84 16:18:39 -240.593511 36.691191 BFGS: 85 16:18:39 -241.089829 35.452473 BFGS: 86 16:18:39 -241.572342 34.246070 BFGS: 87 16:18:39 -242.046306 33.067958 BFGS: 88 16:18:39 -242.513896 31.913836 BFGS: 89 16:18:39 -242.975861 30.779655 BFGS: 90 16:18:39 -243.432379 29.658818 BFGS: 91 16:18:39 -243.883105 28.554903 BFGS: 92 16:18:39 -244.327899 27.460896 BFGS: 93 16:18:39 -244.765929 26.375023 BFGS: 94 16:18:39 -245.196300 25.294442 BFGS: 95 16:18:40 -245.618502 24.218135 BFGS: 96 16:18:40 -246.031848 23.144255 BFGS: 97 16:18:40 -246.435616 22.071046 BFGS: 98 16:18:40 -246.829333 20.996739 BFGS: 99 16:18:40 -247.213042 19.920407 BFGS: 100 16:18:40 -247.584441 18.837388 BFGS: 101 16:18:40 -247.942852 17.749397 BFGS: 102 16:18:40 -248.288011 16.649109 BFGS: 103 16:18:40 -248.618068 15.537494 BFGS: 104 16:18:40 -248.931459 14.411620 BFGS: 105 16:18:40 -249.226531 13.265633 BFGS: 106 16:18:41 -249.501240 12.097035 BFGS: 107 16:18:41 -249.753322 10.899278 BFGS: 108 16:18:41 -249.976995 9.684676 BFGS: 109 16:18:41 -250.166834 8.473633 BFGS: 110 16:18:41 -250.322362 7.266750 BFGS: 111 16:18:41 -250.443664 6.067575 BFGS: 112 16:18:41 -250.531648 4.887223 BFGS: 113 16:18:41 -250.589465 3.747968 BFGS: 114 16:18:41 -250.626382 2.937693 BFGS: 115 16:18:41 -250.669486 2.659506 BFGS: 116 16:18:41 -250.762054 2.986641 BFGS: 117 16:18:41 -250.824105 3.699262 BFGS: 118 16:18:42 -250.872576 4.567067 BFGS: 119 16:18:42 -250.907045 5.525901 BFGS: 120 16:18:42 -250.925964 6.547596 BFGS: 121 16:18:42 -250.931222 6.977128 BFGS: 122 16:18:42 -250.933966 7.341019 BFGS: 123 16:18:42 -250.935016 7.450159 BFGS: 124 16:18:42 -250.936333 7.622308 BFGS: 125 16:18:42 -250.937074 7.658618 BFGS: 126 16:18:42 -250.940983 7.745687 BFGS: 127 16:18:42 -250.948420 7.819088 BFGS: 128 16:18:42 -250.969283 7.945479 BFGS: 129 16:18:43 -251.021843 8.230486 BFGS: 130 16:18:43 -251.099081 8.612656 BFGS: 131 16:18:43 -251.185902 9.007032 BFGS: 132 16:18:43 -251.280168 9.413968 BFGS: 133 16:18:43 -251.374384 9.832491 BFGS: 134 16:18:43 -251.472096 10.245518 BFGS: 135 16:18:43 -251.571112 10.665051 BFGS: 136 16:18:43 -251.675258 11.076516 BFGS: 137 16:18:43 -251.782187 11.487113 BFGS: 138 16:18:43 -251.894376 11.886394 BFGS: 139 16:18:43 -252.012959 12.273234 BFGS: 140 16:18:44 -252.138676 12.647336 BFGS: 141 16:18:44 -252.272415 13.011459 BFGS: 142 16:18:44 -252.415443 13.357844 BFGS: 143 16:18:44 -252.566958 13.693133 BFGS: 144 16:18:44 -252.728022 14.020272 BFGS: 145 16:18:44 -252.898864 14.337476 BFGS: 146 16:18:44 -253.080028 14.646447 BFGS: 147 16:18:44 -253.272126 14.946773 BFGS: 148 16:18:44 -253.475725 15.238509 BFGS: 149 16:18:44 -253.691556 15.522010 BFGS: 150 16:18:44 -253.920865 15.798394 BFGS: 151 16:18:45 -254.163535 16.061532 BFGS: 152 16:18:45 -254.419647 16.318080 BFGS: 153 16:18:45 -254.689716 16.566907 BFGS: 154 16:18:45 -254.974164 16.808058 BFGS: 155 16:18:45 -255.273392 17.041526 BFGS: 156 16:18:45 -255.587774 17.267376 BFGS: 157 16:18:45 -255.917658 17.485708 BFGS: 158 16:18:45 -256.263372 17.696650 BFGS: 159 16:18:45 -256.625262 17.900349 BFGS: 160 16:18:45 -257.005046 18.097251 BFGS: 161 16:18:45 -257.402770 18.285119 BFGS: 162 16:18:46 -257.815899 18.470245 BFGS: 163 16:18:46 -258.245974 18.647512 BFGS: 164 16:18:46 -258.693416 18.818162 BFGS: 165 16:18:46 -259.158536 18.982461 BFGS: 166 16:18:46 -259.641582 19.140678 BFGS: 167 16:18:46 -260.142806 19.292326 BFGS: 168 16:18:46 -260.661946 19.441264 BFGS: 169 16:18:46 -261.200167 19.584797 BFGS: 170 16:18:46 -261.756822 19.721097 BFGS: 171 16:18:46 -262.333293 19.852383 BFGS: 172 16:18:47 -262.929262 19.977303 BFGS: 173 16:18:47 -263.544667 20.097988 BFGS: 174 16:18:47 -264.179723 20.214284 BFGS: 175 16:18:47 -264.834628 20.326327 BFGS: 176 16:18:47 -265.509586 20.434240 BFGS: 177 16:18:47 -266.204801 20.538151 BFGS: 178 16:18:47 -266.920474 20.638189 BFGS: 179 16:18:47 -267.656807 20.734480 BFGS: 180 16:18:47 -268.413997 20.827149 BFGS: 181 16:18:47 -269.192244 20.916316 BFGS: 182 16:18:48 -269.991743 21.002096 BFGS: 183 16:18:48 -270.812799 21.087278 BFGS: 184 16:18:48 -271.654224 21.163261 BFGS: 185 16:18:48 -272.519119 21.238954 BFGS: 186 16:18:48 -273.406043 21.314907 BFGS: 187 16:18:48 -274.315846 21.384091 BFGS: 188 16:18:48 -275.247995 21.451300 BFGS: 189 16:18:48 -276.202689 21.515807 BFGS: 190 16:18:48 -277.180104 21.579149 BFGS: 191 16:18:48 -278.180537 21.638321 BFGS: 192 16:18:48 -279.203976 21.695066 BFGS: 193 16:18:49 -280.250512 21.749431 BFGS: 194 16:18:49 -281.320249 21.801428 BFGS: 195 16:18:49 -282.413279 21.851093 BFGS: 196 16:18:49 -283.529674 21.898458 BFGS: 197 16:18:49 -284.669486 21.943550 BFGS: 198 16:18:49 -285.832742 21.986395 BFGS: 199 16:18:49 -287.019442 22.027010 BFGS: 200 16:18:49 -288.229557 22.065410 BFGS: 201 16:18:49 -289.463021 22.101604 BFGS: 202 16:18:49 -290.719735 22.135594 BFGS: 203 16:18:49 -291.999554 22.167378 BFGS: 204 16:18:50 -293.302289 22.196946 BFGS: 205 16:18:50 -294.627700 22.224282 BFGS: 206 16:18:50 -295.975491 22.249365 BFGS: 207 16:18:50 -297.345305 22.272167 BFGS: 208 16:18:50 -298.736717 22.292651 BFGS: 209 16:18:50 -300.149231 22.310777 BFGS: 210 16:18:50 -301.582891 22.326495 BFGS: 211 16:18:50 -303.036717 22.338924 BFGS: 212 16:18:50 -304.509470 22.348484 BFGS: 213 16:18:50 -306.000715 22.356738 BFGS: 214 16:18:51 -307.509380 22.362222 BFGS: 215 16:18:51 -309.034328 22.365020 BFGS: 216 16:18:51 -310.574373 22.364978 BFGS: 217 16:18:51 -312.128209 22.362036 BFGS: 218 16:18:51 -313.694408 22.356115 BFGS: 219 16:18:51 -315.272276 22.356276 BFGS: 220 16:18:51 -316.856866 22.340582 BFGS: 221 16:18:51 -318.451364 22.323391 BFGS: 222 16:18:51 -320.051804 22.304507 BFGS: 223 16:18:51 -321.655739 22.282437 BFGS: 224 16:18:52 -323.260816 22.257262 BFGS: 225 16:18:52 -324.864708 22.228833 BFGS: 226 16:18:52 -326.465121 22.199030 BFGS: 227 16:18:52 -328.059564 22.163579 BFGS: 228 16:18:52 -329.651416 22.115116 BFGS: 229 16:18:52 -331.238329 22.058008 BFGS: 230 16:18:52 -332.816608 22.000382 BFGS: 231 16:18:52 -334.388849 21.926391 BFGS: 232 16:18:52 -335.950535 21.848354 BFGS: 233 16:18:52 -337.500195 21.760423 BFGS: 234 16:18:53 -339.035411 21.665043 BFGS: 235 16:18:53 -340.554314 21.561337 BFGS: 236 16:18:53 -342.054895 21.450089 BFGS: 237 16:18:53 -343.535307 21.331550 BFGS: 238 16:18:53 -344.993756 21.206389 BFGS: 239 16:18:53 -346.428571 21.075265 BFGS: 240 16:18:53 -347.838195 20.939000 BFGS: 241 16:18:53 -349.221353 20.796631 BFGS: 242 16:18:53 -350.574778 20.659102 BFGS: 243 16:18:54 -351.901247 20.509210 BFGS: 244 16:18:54 -353.197285 20.363045 BFGS: 245 16:18:54 -354.462755 20.214473 BFGS: 246 16:18:54 -355.696502 20.067424 BFGS: 247 16:18:54 -356.898055 19.921335 BFGS: 248 16:18:54 -358.067040 19.782357 BFGS: 249 16:18:54 -359.206434 19.628976 BFGS: 250 16:18:54 -360.308330 19.497901 BFGS: 251 16:18:54 -361.376889 19.360199 BFGS: 252 16:18:54 -362.410550 19.229288 BFGS: 253 16:18:55 -363.409677 19.099338 BFGS: 254 16:18:55 -364.374101 18.972282 BFGS: 255 16:18:55 -365.313104 18.821999 BFGS: 256 16:18:55 -366.206399 18.713806 BFGS: 257 16:18:55 -367.064064 18.582763 BFGS: 258 16:18:55 -367.883608 18.457386 BFGS: 259 16:18:55 -368.665948 18.324397 BFGS: 260 16:18:55 -369.410083 18.187010 BFGS: 261 16:18:55 -370.115672 18.043234 BFGS: 262 16:18:55 -370.785943 17.880047 BFGS: 263 16:18:56 -371.416165 17.707427 BFGS: 264 16:18:56 -372.003181 17.525538 BFGS: 265 16:18:56 -372.548939 17.319179 BFGS: 266 16:18:56 -373.053356 17.090403 BFGS: 267 16:18:56 -373.515364 16.835055 BFGS: 268 16:18:56 -373.935747 16.541329 BFGS: 269 16:18:56 -374.306254 16.214953 BFGS: 270 16:18:56 -374.631917 15.845471 BFGS: 271 16:18:56 -374.918349 15.423322 BFGS: 272 16:18:57 -375.171745 14.929788 BFGS: 273 16:18:57 -375.401960 14.349217 BFGS: 274 16:18:57 -375.616411 13.621388 BFGS: 275 16:18:57 -375.839612 12.672732 BFGS: 276 16:18:57 -376.114046 11.288764 BFGS: 277 16:18:57 -376.516155 9.050159 BFGS: 278 16:18:57 -377.125302 6.268137 BFGS: 279 16:18:57 -377.581581 4.892072 BFGS: 280 16:18:57 -377.892074 3.864505 BFGS: 281 16:18:57 -378.146784 2.969242 BFGS: 282 16:18:58 -378.357294 2.368860 BFGS: 283 16:18:58 -378.526382 1.967271 BFGS: 284 16:18:58 -378.653973 1.497401 BFGS: 285 16:18:58 -378.728028 0.942506 BFGS: 286 16:18:58 -378.747224 0.478065 BFGS: 287 16:18:58 -378.751475 0.358496 BFGS: 288 16:18:58 -378.758379 0.147301 BFGS: 289 16:18:58 -378.758857 0.067662 BFGS: 290 16:18:58 -378.758924 0.024219 BFGS: 291 16:18:59 -378.758932 0.000551 BFGS: 292 16:18:59 -378.758932 0.000019 BFGS: 293 16:18:59 -378.758932 0.000005 BFGS: 294 16:18:59 -378.758932 0.000002 BFGS: 295 16:18:59 -378.758932 0.000001 BFGS: 296 16:18:59 -378.758932 0.000000 BFGS: 297 16:18:59 -378.758932 0.000000 BFGS: 298 16:18:59 -378.758932 0.000000 BFGS: 299 16:18:59 -378.758932 0.000000 Minimization converged after 299 steps. Maximum force component: 5.5048731245599945e-09 eV/Angstrom Maximum stress component: 2.0399027004783218e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 4.71483951e-33] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [5.98482855e-01 3.15608924e-32 1.70856887e-33] [4.01517145e-01 1.92667428e-32 2.80158038e-34] [0.00000000e+00 5.98482855e-01 0.00000000e+00] [0.00000000e+00 4.01517145e-01 0.00000000e+00] [9.01517145e-01 5.00000000e-01 0.00000000e+00] [9.84828545e-02 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.01517145e-01 6.73548501e-33] [5.00000000e-01 9.84828545e-02 0.00000000e+00] [6.21356824e-01 1.21356824e-01 5.00000000e-01] [3.78643176e-01 8.78643176e-01 5.00000000e-01] [8.78643176e-01 6.21356824e-01 5.00000000e-01] [1.21356824e-01 3.78643176e-01 5.00000000e-01] [3.78643176e-01 1.21356824e-01 5.00000000e-01] [6.21356824e-01 8.78643176e-01 5.00000000e-01] [1.21356824e-01 6.21356824e-01 5.00000000e-01] [8.78643176e-01 3.78643176e-01 5.00000000e-01]] cellpar = Cell([[9.26463929842265, -8.039485083583728e-35, 1.3791647056754964e-35], [-1.5689472856825417e-35, 9.264639298422646, -3.716911728245991e-18], [1.3383790809871138e-34, 2.7820729071352604e-18, 2.573440438265282]]) forces = [[ 1.82712794e-30 2.85488740e-30 -8.12034621e-30] [-2.51230091e-30 9.13563968e-31 4.06017311e-30] [ 3.65425587e-30 -1.31680113e-47 -1.21805193e-29] [ 9.13563968e-31 -3.19747389e-30 1.28280528e-48] [-3.65425587e-29 3.65425587e-30 1.62406924e-29] [ 4.01968146e-29 -7.30851174e-30 2.93212635e-48] [ 8.44635947e-64 1.75573484e-47 1.62406924e-29] [-1.46170235e-29 -1.46170235e-29 -8.12034621e-30] [ 5.50487312e-09 -4.77712917e-44 -2.03008655e-30] [-5.50487312e-09 -5.84680939e-29 2.03008655e-30] [-9.32238749e-45 5.50487312e-09 -2.20851852e-27] [-2.92340470e-29 -5.50487312e-09 2.21156365e-27] [-5.50487312e-09 4.77696457e-44 5.07521638e-31] [ 5.50487312e-09 2.92340470e-29 -1.01504328e-30] [ 1.46170235e-29 -5.50487312e-09 2.20801100e-27] [ 2.92340470e-29 5.50487312e-09 -2.20851852e-27] [-5.41804984e-09 -5.41804984e-09 -1.34727578e-09] [ 5.41804984e-09 5.41804984e-09 -1.34727578e-09] [ 5.41804984e-09 -5.41804984e-09 -1.34727578e-09] [-5.41804984e-09 5.41804984e-09 -1.34727578e-09] [ 5.41804984e-09 -5.41804984e-09 1.34727578e-09] [-5.41804984e-09 5.41804984e-09 1.34727578e-09] [-5.41804984e-09 -5.41804984e-09 1.34727578e-09] [ 5.41804984e-09 5.41804984e-09 1.34727578e-09]] stress = [-4.43437917e-11 -4.43437917e-11 2.03990270e-10 2.19636404e-26 -8.27175772e-33 -7.90804527e-49] energy per atom = -15.781622157915587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP24_125_efk_m, while relaxed is A2B_tP12_123_efj_m. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.