element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 09:32:40 -119.800763 23.645493 BFGS: 1 09:32:41 -132.397065 18.647133 BFGS: 2 09:32:41 -142.767831 16.339977 BFGS: 3 09:32:41 -150.224084 16.317666 BFGS: 4 09:32:41 -157.457457 14.325290 BFGS: 5 09:32:41 -162.126920 8.609345 BFGS: 6 09:32:42 -165.611863 7.486132 BFGS: 7 09:32:42 -168.540235 4.992699 BFGS: 8 09:32:42 -170.453855 4.039558 BFGS: 9 09:32:42 -171.923809 4.527451 BFGS: 10 09:32:42 -173.276539 5.193173 BFGS: 11 09:32:42 -174.622523 5.796264 BFGS: 12 09:32:42 -176.131808 6.111438 BFGS: 13 09:32:43 -177.995199 6.496146 BFGS: 14 09:32:43 -180.149931 7.278544 BFGS: 15 09:32:43 -182.570033 7.941020 BFGS: 16 09:32:43 -185.530776 8.648927 BFGS: 17 09:32:43 -188.948557 9.278246 BFGS: 18 09:32:43 -192.253566 9.527421 BFGS: 19 09:32:43 -194.495270 9.593228 BFGS: 20 09:32:44 -196.592767 9.812922 BFGS: 21 09:32:44 -198.722805 10.609382 BFGS: 22 09:32:44 -201.175622 12.235915 BFGS: 23 09:32:44 -203.977092 13.482547 BFGS: 24 09:32:44 -207.219817 12.868290 BFGS: 25 09:32:44 -210.475143 11.642127 BFGS: 26 09:32:45 -213.319118 10.930585 BFGS: 27 09:32:45 -215.272442 10.225237 BFGS: 28 09:32:45 -216.911089 9.660123 BFGS: 29 09:32:45 -218.545438 9.195303 BFGS: 30 09:32:45 -220.181401 9.095301 BFGS: 31 09:32:45 -221.760854 9.413647 BFGS: 32 09:32:45 -223.630623 9.543587 BFGS: 33 09:32:45 -225.485797 10.035738 BFGS: 34 09:32:45 -227.337448 10.728938 BFGS: 35 09:32:45 -229.170581 11.415989 BFGS: 36 09:32:46 -230.948098 11.933675 BFGS: 37 09:32:46 -232.633846 12.353945 BFGS: 38 09:32:46 -234.219570 12.520381 BFGS: 39 09:32:46 -235.676979 12.753032 BFGS: 40 09:32:46 -236.985068 13.508296 BFGS: 41 09:32:46 -238.248063 13.566293 BFGS: 42 09:32:46 -239.441475 14.227711 BFGS: 43 09:32:46 -240.633131 14.174626 BFGS: 44 09:32:46 -241.812689 14.218781 BFGS: 45 09:32:46 -243.005579 13.958234 BFGS: 46 09:32:46 -244.213074 13.585205 BFGS: 47 09:32:46 -245.441396 13.023907 BFGS: 48 09:32:46 -246.689232 12.980033 BFGS: 49 09:32:46 -247.943539 13.366058 BFGS: 50 09:32:46 -249.192022 13.685305 BFGS: 51 09:32:46 -250.439489 13.960205 BFGS: 52 09:32:46 -251.687518 14.197263 BFGS: 53 09:32:46 -252.936025 14.415407 BFGS: 54 09:32:47 -254.186100 14.602763 BFGS: 55 09:32:47 -255.434803 14.797621 BFGS: 56 09:32:47 -256.701590 14.892766 BFGS: 57 09:32:47 -257.891055 14.805275 BFGS: 58 09:32:47 -259.017331 14.661791 BFGS: 59 09:32:47 -260.081121 14.370101 BFGS: 60 09:32:47 -261.102206 14.013345 BFGS: 61 09:32:47 -262.102526 13.642076 BFGS: 62 09:32:47 -263.088130 13.235111 BFGS: 63 09:32:47 -264.066943 12.831922 BFGS: 64 09:32:47 -265.042605 12.412430 BFGS: 65 09:32:47 -266.017763 11.991456 BFGS: 66 09:32:47 -266.995254 11.562682 BFGS: 67 09:32:47 -267.975842 11.133914 BFGS: 68 09:32:47 -268.959716 10.698040 BFGS: 69 09:32:47 -269.946231 10.260325 BFGS: 70 09:32:47 -270.934841 9.817361 BFGS: 71 09:32:47 -271.925999 9.370965 BFGS: 72 09:32:48 -272.919144 9.154474 BFGS: 73 09:32:48 -273.913239 8.930807 BFGS: 74 09:32:48 -274.907671 9.402199 BFGS: 75 09:32:48 -275.901901 10.028526 BFGS: 76 09:32:48 -276.891542 10.644211 BFGS: 77 09:32:48 -277.881368 11.266448 BFGS: 78 09:32:48 -278.873196 11.844352 BFGS: 79 09:32:48 -279.873833 12.448307 BFGS: 80 09:32:48 -280.898875 13.016530 BFGS: 81 09:32:48 -281.966463 13.633480 BFGS: 82 09:32:48 -283.095244 14.197244 BFGS: 83 09:32:48 -284.294841 14.799573 BFGS: 84 09:32:48 -285.572265 15.323359 BFGS: 85 09:32:48 -286.927131 15.826670 BFGS: 86 09:32:48 -288.360204 16.244422 BFGS: 87 09:32:49 -289.862612 16.659338 BFGS: 88 09:32:49 -291.444594 17.001520 BFGS: 89 09:32:49 -293.112051 17.369000 BFGS: 90 09:32:49 -294.875408 17.724697 BFGS: 91 09:32:49 -296.749286 18.124691 BFGS: 92 09:32:49 -298.749612 18.566184 BFGS: 93 09:32:49 -300.898093 19.106175 BFGS: 94 09:32:49 -303.231400 19.748557 BFGS: 95 09:32:50 -305.723437 20.463163 BFGS: 96 09:32:50 -308.400856 21.233421 BFGS: 97 09:32:50 -311.302076 21.953169 BFGS: 98 09:32:50 -314.481223 22.564637 BFGS: 99 09:32:51 -317.976750 23.035529 BFGS: 100 09:32:51 -321.708480 23.308517 BFGS: 101 09:32:51 -325.476314 23.035956 BFGS: 102 09:32:51 -328.542069 21.533909 BFGS: 103 09:32:51 -330.992469 21.461345 BFGS: 104 09:32:52 -333.089351 21.372068 BFGS: 105 09:32:52 -335.079868 21.402891 BFGS: 106 09:32:52 -337.071812 21.358735 BFGS: 107 09:32:52 -339.088381 21.361353 BFGS: 108 09:32:52 -341.186448 21.334405 BFGS: 109 09:32:53 -343.385926 21.370412 BFGS: 110 09:32:53 -345.662266 21.327614 BFGS: 111 09:32:53 -347.917381 21.301155 BFGS: 112 09:32:53 -350.107279 21.158939 BFGS: 113 09:32:53 -352.198629 21.048061 BFGS: 114 09:32:53 -354.225965 20.862525 BFGS: 115 09:32:54 -356.210553 20.863018 BFGS: 116 09:32:54 -358.134065 20.654946 BFGS: 117 09:32:54 -359.840953 20.005032 BFGS: 118 09:32:54 -361.395974 20.390670 BFGS: 119 09:32:54 -362.791193 20.413846 BFGS: 120 09:32:54 -364.101157 20.118340 BFGS: 121 09:32:55 -365.296301 20.036088 BFGS: 122 09:32:55 -366.533285 19.704385 BFGS: 123 09:32:55 -367.700753 19.537269 BFGS: 124 09:32:55 -368.891595 19.265537 BFGS: 125 09:32:55 -370.063243 19.033310 BFGS: 126 09:32:55 -371.242774 18.782478 BFGS: 127 09:32:56 -372.418515 18.540036 BFGS: 128 09:32:56 -373.599584 18.294827 BFGS: 129 09:32:56 -374.781969 18.067168 BFGS: 130 09:32:56 -375.969973 18.526189 BFGS: 131 09:32:56 -377.160061 18.964133 BFGS: 132 09:32:56 -378.356774 19.414000 BFGS: 133 09:32:57 -379.559318 19.842280 BFGS: 134 09:32:57 -380.749724 20.263394 BFGS: 135 09:32:57 -381.914280 20.652430 BFGS: 136 09:32:57 -383.050603 21.010943 BFGS: 137 09:32:57 -384.155794 21.332951 BFGS: 138 09:32:57 -385.227183 21.622456 BFGS: 139 09:32:58 -386.264510 21.877476 BFGS: 140 09:32:58 -387.266034 22.093975 BFGS: 141 09:32:58 -388.235576 22.278678 BFGS: 142 09:32:58 -389.178525 22.440077 BFGS: 143 09:32:58 -390.104445 22.584311 BFGS: 144 09:32:58 -391.023898 22.718479 BFGS: 145 09:32:59 -391.947737 22.865493 BFGS: 146 09:32:59 -392.886434 23.001000 BFGS: 147 09:32:59 -393.853088 23.167220 BFGS: 148 09:32:59 -394.863432 23.359922 BFGS: 149 09:32:59 -395.935394 23.596367 BFGS: 150 09:32:59 -397.089917 23.885735 BFGS: 151 09:33:00 -398.180972 24.190238 BFGS: 152 09:33:00 -399.206906 24.506934 BFGS: 153 09:33:00 -400.170272 24.822672 BFGS: 154 09:33:00 -401.077493 25.130179 BFGS: 155 09:33:00 -401.937228 25.426168 BFGS: 156 09:33:01 -402.757919 25.705838 BFGS: 157 09:33:01 -403.547772 25.972084 BFGS: 158 09:33:01 -404.314081 26.222862 BFGS: 159 09:33:01 -405.061174 26.450371 BFGS: 160 09:33:01 -405.795237 26.683812 BFGS: 161 09:33:01 -406.518366 26.898150 BFGS: 162 09:33:02 -407.234791 27.087125 BFGS: 163 09:33:02 -407.947063 27.281374 BFGS: 164 09:33:02 -408.656540 27.437645 BFGS: 165 09:33:02 -409.366185 27.592024 BFGS: 166 09:33:03 -410.075584 27.720211 BFGS: 167 09:33:03 -410.787102 27.831970 BFGS: 168 09:33:03 -411.501721 27.924045 BFGS: 169 09:33:04 -412.220519 27.988436 BFGS: 170 09:33:04 -412.944479 28.022074 BFGS: 171 09:33:04 -413.675000 28.021225 BFGS: 172 09:33:04 -414.412699 27.981738 BFGS: 173 09:33:05 -415.160361 27.894524 BFGS: 174 09:33:05 -415.919280 27.745826 BFGS: 175 09:33:05 -416.691185 27.531092 BFGS: 176 09:33:05 -417.476908 27.258637 BFGS: 177 09:33:05 -418.275639 26.930849 BFGS: 178 09:33:06 -419.081819 26.579650 BFGS: 179 09:33:06 -419.889563 26.225263 BFGS: 180 09:33:06 -420.695708 25.858673 BFGS: 181 09:33:06 -421.498292 25.498046 BFGS: 182 09:33:07 -422.296940 25.130065 BFGS: 183 09:33:07 -423.091418 24.750045 BFGS: 184 09:33:07 -423.883652 24.349379 BFGS: 185 09:33:07 -424.674467 24.821713 BFGS: 186 09:33:08 -425.466421 25.560909 BFGS: 187 09:33:08 -426.259374 26.276124 BFGS: 188 09:33:08 -427.059470 26.945518 BFGS: 189 09:33:08 -427.865274 27.576671 BFGS: 190 09:33:09 -428.679808 28.152006 BFGS: 191 09:33:09 -429.504290 28.677269 BFGS: 192 09:33:09 -430.336722 29.151832 BFGS: 193 09:33:09 -431.192389 29.547138 BFGS: 194 09:33:10 -431.968609 30.209865 BFGS: 195 09:33:10 -432.759510 30.806050 BFGS: 196 09:33:10 -433.546898 31.418607 BFGS: 197 09:33:10 -434.335619 32.029984 BFGS: 198 09:33:11 -435.125592 32.641561 BFGS: 199 09:33:11 -435.920646 33.228888 BFGS: 200 09:33:11 -436.723353 33.808287 BFGS: 201 09:33:11 -437.539084 34.333864 BFGS: 202 09:33:12 -438.365416 34.910523 BFGS: 203 09:33:12 -439.214306 35.314665 BFGS: 204 09:33:12 -440.073183 36.123408 BFGS: 205 09:33:13 -440.870150 37.948146 BFGS: 206 09:33:13 -441.790207 38.219533 BFGS: 207 09:33:13 -442.742314 38.773003 BFGS: 208 09:33:13 -443.737637 39.145146 BFGS: 209 09:33:14 -444.777872 39.578504 BFGS: 210 09:33:14 -445.866446 39.952055 BFGS: 211 09:33:14 -447.007708 40.331506 BFGS: 212 09:33:14 -448.208455 40.679980 BFGS: 213 09:33:15 -449.472203 41.008841 BFGS: 214 09:33:15 -450.801137 41.303369 BFGS: 215 09:33:15 -452.198390 41.569582 BFGS: 216 09:33:16 -453.667706 41.797532 BFGS: 217 09:33:16 -455.209109 41.984561 BFGS: 218 09:33:16 -456.823692 42.126806 BFGS: 219 09:33:16 -458.508642 42.230344 BFGS: 220 09:33:17 -460.263373 42.280733 BFGS: 221 09:33:17 -462.084692 42.299030 BFGS: 222 09:33:17 -463.967331 42.258189 BFGS: 223 09:33:18 -465.887555 42.215284 BFGS: 224 09:33:18 -467.804473 42.183425 BFGS: 225 09:33:18 -469.581442 42.306170 BFGS: 226 09:33:19 -470.892524 42.764748 BFGS: 227 09:33:19 -473.298678 42.240452 BFGS: 228 09:33:19 -475.821521 41.525801 BFGS: 229 09:33:19 -478.436905 40.879397 BFGS: 230 09:33:20 -481.154250 40.093302 BFGS: 231 09:33:20 -483.976856 39.322649 BFGS: 232 09:33:20 -486.910794 38.422627 BFGS: 233 09:33:20 -489.957134 37.528642 BFGS: 234 09:33:21 -493.124000 36.508716 BFGS: 235 09:33:21 -496.393376 35.495862 BFGS: 236 09:33:21 -499.781374 34.353251 BFGS: 237 09:33:22 -503.259503 33.226328 BFGS: 238 09:33:22 -506.850074 31.927284 BFGS: 239 09:33:22 -510.469872 30.755813 BFGS: 240 09:33:23 -514.068887 29.389272 BFGS: 241 09:33:23 -517.470910 28.366281 BFGS: 242 09:33:23 -520.790292 27.038761 BFGS: 243 09:33:24 -523.785046 26.322783 BFGS: 244 09:33:24 -526.724488 24.938303 BFGS: 245 09:33:24 -529.204054 24.733553 BFGS: 246 09:33:25 -531.689598 23.372537 BFGS: 247 09:33:25 -533.866501 23.008667 BFGS: 248 09:33:25 -536.161775 22.573978 BFGS: 249 09:33:25 -538.374355 21.600171 BFGS: 250 09:33:26 -540.514411 21.600653 BFGS: 251 09:33:26 -542.574779 20.712664 BFGS: 252 09:33:26 -544.554031 20.580752 BFGS: 253 09:33:27 -546.412352 20.008219 BFGS: 254 09:33:27 -548.128225 19.736367 BFGS: 255 09:33:27 -549.702515 19.378371 BFGS: 256 09:33:28 -551.173681 19.042145 BFGS: 257 09:33:28 -552.562680 18.798295 BFGS: 258 09:33:28 -553.872662 18.428600 BFGS: 259 09:33:28 -555.143672 18.250504 BFGS: 260 09:33:28 -556.355648 17.870317 BFGS: 261 09:33:29 -557.555715 17.699566 BFGS: 262 09:33:29 -558.718765 17.360437 BFGS: 263 09:33:29 -559.879034 17.145118 BFGS: 264 09:33:30 -561.021818 16.842677 BFGS: 265 09:33:30 -562.170544 16.605436 BFGS: 266 09:33:30 -563.315553 16.320489 BFGS: 267 09:33:30 -564.468590 16.062510 BFGS: 268 09:33:31 -565.628896 15.790526 BFGS: 269 09:33:31 -566.798818 15.526307 BFGS: 270 09:33:31 -567.982305 15.252950 BFGS: 271 09:33:31 -569.176311 14.976558 BFGS: 272 09:33:32 -570.368342 14.706529 BFGS: 273 09:33:32 -571.543747 14.699915 BFGS: 274 09:33:32 -572.699578 15.531581 BFGS: 275 09:33:33 -573.843241 16.439708 BFGS: 276 09:33:33 -574.965466 17.394779 BFGS: 277 09:33:33 -576.085821 18.396120 BFGS: 278 09:33:34 -577.191227 19.422775 BFGS: 279 09:33:34 -578.287367 20.485402 BFGS: 280 09:33:34 -579.381379 21.549712 BFGS: 281 09:33:34 -580.470796 22.622124 BFGS: 282 09:33:35 -581.554399 23.691107 BFGS: 283 09:33:35 -582.638005 24.760655 BFGS: 284 09:33:35 -583.721998 25.806584 BFGS: 285 09:33:35 -584.806129 26.843851 BFGS: 286 09:33:36 -585.888042 27.859199 BFGS: 287 09:33:36 -586.979350 28.844544 BFGS: 288 09:33:37 -588.067798 29.807160 BFGS: 289 09:33:37 -589.163157 30.741546 BFGS: 290 09:33:37 -590.262303 31.629519 BFGS: 291 09:33:38 -591.369770 32.496108 BFGS: 292 09:33:38 -592.471787 33.302804 BFGS: 293 09:33:38 -593.587730 34.112616 BFGS: 294 09:33:38 -594.708790 34.808747 BFGS: 295 09:33:39 -595.843801 35.532965 BFGS: 296 09:33:39 -596.972556 36.105420 BFGS: 297 09:33:39 -598.123749 36.731512 BFGS: 298 09:33:40 -599.267935 37.123659 BFGS: 299 09:33:40 -600.430637 37.638112 BFGS: 300 09:33:40 -601.590254 37.814909 BFGS: 301 09:33:40 -602.767577 38.198141 BFGS: 302 09:33:41 -603.940131 38.096790 BFGS: 303 09:33:41 -605.127386 38.295980 BFGS: 304 09:33:41 -606.307150 37.901706 BFGS: 305 09:33:42 -607.500224 37.827959 BFGS: 306 09:33:42 -608.694866 37.076367 BFGS: 307 09:33:42 -609.892277 36.595309 BFGS: 308 09:33:43 -611.102786 35.446098 BFGS: 309 09:33:43 -612.305384 34.461033 BFGS: 310 09:33:44 -613.550194 32.781290 BFGS: 311 09:33:44 -614.778635 31.151375 BFGS: 312 09:33:44 -616.092964 28.758614 BFGS: 313 09:33:45 -617.377460 26.361100 BFGS: 314 09:33:45 -618.769897 23.160233 BFGS: 315 09:33:45 -620.194280 19.889120 BFGS: 316 09:33:45 -621.537557 19.363180 BFGS: 317 09:33:46 -622.624949 19.922927 BFGS: 318 09:33:46 -623.653126 19.965455 BFGS: 319 09:33:46 -624.537056 20.254264 BFGS: 320 09:33:47 -625.379607 20.243886 BFGS: 321 09:33:47 -626.133853 20.310057 BFGS: 322 09:33:47 -626.849756 20.219824 BFGS: 323 09:33:47 -627.508285 20.104538 BFGS: 324 09:33:48 -628.129391 19.898246 BFGS: 325 09:33:48 -628.706323 19.608090 BFGS: 326 09:33:48 -629.205699 19.245029 BFGS: 327 09:33:48 -629.633813 18.810932 BFGS: 328 09:33:49 -630.010769 18.301808 BFGS: 329 09:33:49 -630.346881 17.702477 BFGS: 330 09:33:49 -630.653627 17.020546 BFGS: 331 09:33:50 -630.940432 16.206471 BFGS: 332 09:33:50 -631.221160 15.267024 BFGS: 333 09:33:51 -631.509006 14.192565 BFGS: 334 09:33:51 -631.828280 12.935853 BFGS: 335 09:33:51 -632.193382 11.594361 BFGS: 336 09:33:52 -632.616770 10.163192 BFGS: 337 09:33:52 -633.021418 9.308794 BFGS: 338 09:33:52 -633.341817 8.894973 BFGS: 339 09:33:53 -633.609079 8.972184 BFGS: 340 09:33:53 -633.846441 9.058708 BFGS: 341 09:33:53 -634.091409 9.246567 BFGS: 342 09:33:53 -634.347293 9.201495 BFGS: 343 09:33:54 -634.645466 9.043814 BFGS: 344 09:33:54 -634.981912 8.517167 BFGS: 345 09:33:54 -635.364016 8.935590 BFGS: 346 09:33:55 -635.772533 9.831078 BFGS: 347 09:33:55 -636.193815 10.415379 BFGS: 348 09:33:55 -636.619563 10.744037 BFGS: 349 09:33:55 -637.042279 10.831845 BFGS: 350 09:33:56 -637.462511 10.786836 BFGS: 351 09:33:56 -637.883657 10.648360 BFGS: 352 09:33:56 -638.305872 10.483348 BFGS: 353 09:33:56 -638.733870 10.319016 BFGS: 354 09:33:57 -639.168169 10.190303 BFGS: 355 09:33:57 -639.609727 10.113373 BFGS: 356 09:33:57 -640.058480 10.179136 BFGS: 357 09:33:57 -640.514859 11.147583 BFGS: 358 09:33:57 -640.980664 12.099988 BFGS: 359 09:33:57 -641.455522 13.031321 BFGS: 360 09:33:58 -641.939086 13.942927 BFGS: 361 09:33:58 -642.430264 14.833121 BFGS: 362 09:33:58 -642.930163 15.706034 BFGS: 363 09:33:59 -643.438176 16.558168 BFGS: 364 09:33:59 -643.953216 17.393821 BFGS: 365 09:33:59 -644.475023 18.206555 BFGS: 366 09:33:59 -645.005454 19.002569 BFGS: 367 09:34:00 -645.541753 19.773941 BFGS: 368 09:34:00 -646.085076 20.521248 BFGS: 369 09:34:00 -646.635230 21.242051 BFGS: 370 09:34:01 -647.191856 21.927968 BFGS: 371 09:34:01 -647.752145 22.584839 BFGS: 372 09:34:02 -648.318221 23.211958 BFGS: 373 09:34:02 -648.886012 23.791774 BFGS: 374 09:34:02 -649.457698 24.340612 BFGS: 375 09:34:03 -650.029404 24.825868 BFGS: 376 09:34:03 -650.604248 25.274641 BFGS: 377 09:34:03 -651.177794 25.650581 BFGS: 378 09:34:04 -651.748399 25.973622 BFGS: 379 09:34:04 -652.316352 26.214669 BFGS: 380 09:34:05 -652.880645 26.382423 BFGS: 381 09:34:05 -653.437277 26.458358 BFGS: 382 09:34:05 -653.990459 26.435139 BFGS: 383 09:34:06 -654.539265 26.285008 BFGS: 384 09:34:06 -655.086343 26.004207 BFGS: 385 09:34:07 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09:35:26 -760.818528 9.064955 BFGS: 654 09:35:27 -760.961907 8.775566 BFGS: 655 09:35:27 -761.098865 8.494675 BFGS: 656 09:35:27 -761.229273 8.189353 BFGS: 657 09:35:28 -761.353787 7.886447 BFGS: 658 09:35:28 -761.472329 7.559949 BFGS: 659 09:35:28 -761.585086 7.235640 BFGS: 660 09:35:29 -761.692553 6.874006 BFGS: 661 09:35:29 -761.795573 6.535411 BFGS: 662 09:35:29 -761.894519 6.137618 BFGS: 663 09:35:29 -761.991112 5.787433 BFGS: 664 09:35:30 -762.084956 5.407140 BFGS: 665 09:35:30 -762.179174 5.434321 BFGS: 666 09:35:30 -762.273668 5.389044 BFGS: 667 09:35:31 -762.369295 5.362716 BFGS: 668 09:35:31 -762.472541 5.219172 BFGS: 669 09:35:31 -762.580855 5.063534 BFGS: 670 09:35:31 -762.710303 4.673239 BFGS: 671 09:35:31 -762.867986 3.969603 BFGS: 672 09:35:32 -762.969300 3.291555 BFGS: 673 09:35:32 -763.037126 2.884143 BFGS: 674 09:35:32 -763.087803 2.528024 BFGS: 675 09:35:33 -763.124719 2.189768 BFGS: 676 09:35:33 -763.149208 2.249423 BFGS: 677 09:35:34 -763.162563 2.313481 BFGS: 678 09:35:34 -763.177884 2.168292 BFGS: 679 09:35:34 -763.206534 1.918516 BFGS: 680 09:35:34 -763.231709 1.900958 BFGS: 681 09:35:35 -763.247669 1.920181 BFGS: 682 09:35:35 -763.258456 1.773164 BFGS: 683 09:35:35 -763.274188 1.457047 BFGS: 684 09:35:35 -763.296251 1.206520 BFGS: 685 09:35:35 -763.315296 1.013930 BFGS: 686 09:35:36 -763.330227 0.947763 BFGS: 687 09:35:36 -763.342585 0.875808 BFGS: 688 09:35:36 -763.353119 0.639267 BFGS: 689 09:35:36 -763.360555 0.423467 BFGS: 690 09:35:37 -763.366381 0.299427 BFGS: 691 09:35:37 -763.369060 0.220708 BFGS: 692 09:35:37 -763.369735 0.131145 BFGS: 693 09:35:37 -763.369965 0.084672 BFGS: 694 09:35:38 -763.370100 0.023706 BFGS: 695 09:35:38 -763.370130 0.023719 BFGS: 696 09:35:38 -763.370137 0.009653 BFGS: 697 09:35:39 -763.370138 0.003718 BFGS: 698 09:35:39 -763.370138 0.001353 BFGS: 699 09:35:39 -763.370138 0.001008 BFGS: 700 09:35:40 -763.370138 0.000711 BFGS: 701 09:35:40 -763.370139 0.000377 BFGS: 702 09:35:40 -763.370139 0.000155 BFGS: 703 09:35:40 -763.370139 0.000072 BFGS: 704 09:35:40 -763.370139 0.000046 BFGS: 705 09:35:41 -763.370139 0.000024 BFGS: 706 09:35:41 -763.370139 0.000013 BFGS: 707 09:35:41 -763.370139 0.000006 BFGS: 708 09:35:41 -763.370139 0.000002 BFGS: 709 09:35:42 -763.370139 0.000001 BFGS: 710 09:35:42 -763.370139 0.000000 BFGS: 711 09:35:42 -763.370139 0.000000 BFGS: 712 09:35:42 -763.370139 0.000000 BFGS: 713 09:35:43 -763.370139 0.000000 BFGS: 714 09:35:43 -763.370139 0.000000 Minimization converged after 714 steps. Maximum force component: 8.593592445491744e-09 eV/Angstrom Maximum stress component: 3.599594026163518e-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 = [[0.93176994 0.72530694 0.65911503] [0.06823006 0.72530694 0.34088497] [0.43176994 0.22530694 0.65911503] [0.56823006 0.22530694 0.34088497] [0.06823006 0.06672973 0.34088497] [0.93176994 0.06672973 0.65911503] [0.56823006 0.56672973 0.34088497] [0.43176994 0.56672973 0.65911503] [0.93176994 0.06672973 0.15911503] [0.06823006 0.06672973 0.84088497] [0.43176994 0.56672973 0.15911503] [0.56823006 0.56672973 0.84088497] [0.56823006 0.22530694 0.84088497] [0.43176994 0.22530694 0.15911503] [0.06823006 0.72530694 0.84088497] [0.93176994 0.72530694 0.15911503] [0.30901926 0.89601833 0.47049037] [0.69098074 0.89601833 0.52950963] [0.80901926 0.39601833 0.47049037] [0.19098074 0.39601833 0.52950963] [0.69098074 0.89601833 0.02950963] [0.30901926 0.89601833 0.97049037] [0.19098074 0.39601833 0.02950963] [0.80901926 0.39601833 0.97049037]] cellpar = Cell([[4.906712891395237, -3.414948715899004e-17, 1.1417565412862207], [-1.4920370853164195e-17, 3.8929503343873972, -1.6085849445362418e-16], [1.0445658619955465, -8.910502567680693e-17, 4.376452774525379]]) forces = [[ 8.69124327e-10 -1.19565317e-09 8.59359245e-09] [-8.69124327e-10 -1.19565317e-09 -8.59359245e-09] [ 8.69124327e-10 -1.19565317e-09 8.59359245e-09] [-8.69124327e-10 -1.19565317e-09 -8.59359245e-09] [-5.39046283e-09 -7.74247108e-10 -1.06151273e-09] [ 5.39046283e-09 -7.74247108e-10 1.06151273e-09] [-5.39046283e-09 -7.74247108e-10 -1.06151273e-09] [ 5.39046283e-09 -7.74247108e-10 1.06151273e-09] [ 3.37872389e-09 2.95925442e-09 2.31067922e-09] [-3.37872389e-09 2.95925442e-09 -2.31067922e-09] [ 3.37872389e-09 2.95925442e-09 2.31067922e-09] [-3.37872389e-09 2.95925442e-09 -2.31067922e-09] [ 9.84107202e-10 -4.28458768e-09 -3.15190711e-09] [-9.84107202e-10 -4.28458768e-09 3.15190711e-09] [ 9.84107202e-10 -4.28458768e-09 -3.15190711e-09] [-9.84107202e-10 -4.28458768e-09 3.15190711e-09] [ 5.30171929e-09 9.93417759e-11 2.06407636e-09] [-5.30171929e-09 9.93417759e-11 -2.06407636e-09] [ 5.30171929e-09 9.93417759e-11 2.06407636e-09] [-5.30171929e-09 9.93417759e-11 -2.06407636e-09] [-7.74938752e-09 3.19588462e-09 -1.62662040e-09] [ 7.74938752e-09 3.19588462e-09 1.62662040e-09] [-7.74938752e-09 3.19588462e-09 -1.62662040e-09] [ 7.74938752e-09 3.19588462e-09 1.62662040e-09]] stress = [ 1.46182378e-10 2.24867026e-10 -3.59959403e-10 1.18728228e-28 1.28269719e-10 1.70912984e-28] energy per atom = -31.80708910428939 =============================================== 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_5_4c_2c, while relaxed is A2B_oI12_74_h_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.