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 00:07:32 -119.800763 23.6455 BFGS: 1 00:07:32 -132.397065 18.6471 BFGS: 2 00:07:32 -142.767831 16.3400 BFGS: 3 00:07:32 -150.224084 16.3177 BFGS: 4 00:07:32 -157.457457 14.3253 BFGS: 5 00:07:32 -162.126920 8.6093 BFGS: 6 00:07:32 -165.611863 7.4861 BFGS: 7 00:07:32 -168.540235 4.9927 BFGS: 8 00:07:32 -170.453855 4.0396 BFGS: 9 00:07:32 -171.923809 4.5275 BFGS: 10 00:07:32 -173.276539 5.1932 BFGS: 11 00:07:32 -174.622523 5.7963 BFGS: 12 00:07:32 -176.131808 6.1114 BFGS: 13 00:07:32 -177.995199 6.4961 BFGS: 14 00:07:32 -180.149931 7.2785 BFGS: 15 00:07:32 -182.570033 7.9410 BFGS: 16 00:07:32 -185.530776 8.6489 BFGS: 17 00:07:33 -188.948557 9.2782 BFGS: 18 00:07:33 -192.253566 9.5274 BFGS: 19 00:07:33 -194.495270 9.5932 BFGS: 20 00:07:33 -196.592767 9.8129 BFGS: 21 00:07:33 -198.722805 10.6094 BFGS: 22 00:07:33 -201.175622 12.2359 BFGS: 23 00:07:33 -203.977092 13.4825 BFGS: 24 00:07:33 -207.219817 12.8683 BFGS: 25 00:07:33 -210.475143 11.6421 BFGS: 26 00:07:33 -213.319118 10.9306 BFGS: 27 00:07:33 -215.272442 10.2252 BFGS: 28 00:07:33 -216.911089 9.6601 BFGS: 29 00:07:33 -218.545438 9.1953 BFGS: 30 00:07:33 -220.181401 9.0953 BFGS: 31 00:07:33 -221.760854 9.4136 BFGS: 32 00:07:33 -223.630623 9.5436 BFGS: 33 00:07:33 -225.485797 10.0357 BFGS: 34 00:07:33 -227.337448 10.7289 BFGS: 35 00:07:33 -229.170581 11.4160 BFGS: 36 00:07:33 -230.948098 11.9337 BFGS: 37 00:07:33 -232.633846 12.3539 BFGS: 38 00:07:33 -234.219570 12.5204 BFGS: 39 00:07:33 -235.676979 12.7530 BFGS: 40 00:07:33 -236.985068 13.5083 BFGS: 41 00:07:33 -238.248063 13.5663 BFGS: 42 00:07:33 -239.441475 14.2277 BFGS: 43 00:07:33 -240.633131 14.1746 BFGS: 44 00:07:33 -241.812689 14.2188 BFGS: 45 00:07:33 -243.005579 13.9582 BFGS: 46 00:07:33 -244.213074 13.5852 BFGS: 47 00:07:33 -245.441396 13.0239 BFGS: 48 00:07:33 -246.689232 12.9800 BFGS: 49 00:07:33 -247.943539 13.3661 BFGS: 50 00:07:33 -249.192022 13.6853 BFGS: 51 00:07:33 -250.439489 13.9602 BFGS: 52 00:07:33 -251.687518 14.1973 BFGS: 53 00:07:33 -252.936025 14.4154 BFGS: 54 00:07:33 -254.186100 14.6028 BFGS: 55 00:07:33 -255.434803 14.7976 BFGS: 56 00:07:33 -256.701590 14.8928 BFGS: 57 00:07:33 -257.891055 14.8053 BFGS: 58 00:07:33 -259.017331 14.6618 BFGS: 59 00:07:34 -260.081121 14.3701 BFGS: 60 00:07:34 -261.102206 14.0133 BFGS: 61 00:07:34 -262.102526 13.6421 BFGS: 62 00:07:34 -263.088130 13.2351 BFGS: 63 00:07:34 -264.066943 12.8319 BFGS: 64 00:07:34 -265.042605 12.4124 BFGS: 65 00:07:34 -266.017763 11.9915 BFGS: 66 00:07:34 -266.995254 11.5627 BFGS: 67 00:07:34 -267.975842 11.1339 BFGS: 68 00:07:34 -268.959716 10.6980 BFGS: 69 00:07:34 -269.946231 10.2603 BFGS: 70 00:07:34 -270.934841 9.8174 BFGS: 71 00:07:34 -271.925999 9.3710 BFGS: 72 00:07:34 -272.919144 9.1545 BFGS: 73 00:07:34 -273.913239 8.9308 BFGS: 74 00:07:34 -274.907671 9.4022 BFGS: 75 00:07:34 -275.901901 10.0285 BFGS: 76 00:07:34 -276.891542 10.6442 BFGS: 77 00:07:34 -277.881368 11.2664 BFGS: 78 00:07:34 -278.873196 11.8444 BFGS: 79 00:07:34 -279.873833 12.4483 BFGS: 80 00:07:34 -280.898875 13.0165 BFGS: 81 00:07:34 -281.966463 13.6335 BFGS: 82 00:07:34 -283.095244 14.1972 BFGS: 83 00:07:34 -284.294841 14.7996 BFGS: 84 00:07:34 -285.572265 15.3234 BFGS: 85 00:07:34 -286.927131 15.8267 BFGS: 86 00:07:34 -288.360204 16.2444 BFGS: 87 00:07:34 -289.862612 16.6593 BFGS: 88 00:07:34 -291.444594 17.0015 BFGS: 89 00:07:34 -293.112051 17.3690 BFGS: 90 00:07:34 -294.875408 17.7247 BFGS: 91 00:07:34 -296.749286 18.1247 BFGS: 92 00:07:34 -298.749612 18.5662 BFGS: 93 00:07:34 -300.898093 19.1062 BFGS: 94 00:07:34 -303.231400 19.7486 BFGS: 95 00:07:34 -305.723437 20.4632 BFGS: 96 00:07:34 -308.400856 21.2334 BFGS: 97 00:07:35 -311.302076 21.9532 BFGS: 98 00:07:35 -314.481223 22.5646 BFGS: 99 00:07:35 -317.976750 23.0355 BFGS: 100 00:07:35 -321.708480 23.3085 BFGS: 101 00:07:35 -325.476314 23.0360 BFGS: 102 00:07:35 -328.542069 21.5339 BFGS: 103 00:07:35 -330.992469 21.4613 BFGS: 104 00:07:35 -333.089351 21.3721 BFGS: 105 00:07:35 -335.079868 21.4029 BFGS: 106 00:07:35 -337.071812 21.3587 BFGS: 107 00:07:35 -339.088381 21.3614 BFGS: 108 00:07:35 -341.186448 21.3344 BFGS: 109 00:07:35 -343.385926 21.3704 BFGS: 110 00:07:35 -345.662266 21.3276 BFGS: 111 00:07:35 -347.917381 21.3012 BFGS: 112 00:07:35 -350.107279 21.1589 BFGS: 113 00:07:35 -352.198629 21.0481 BFGS: 114 00:07:35 -354.225965 20.8625 BFGS: 115 00:07:35 -356.210553 20.8630 BFGS: 116 00:07:35 -358.134065 20.6549 BFGS: 117 00:07:35 -359.840953 20.0050 BFGS: 118 00:07:35 -361.395974 20.3907 BFGS: 119 00:07:35 -362.791193 20.4138 BFGS: 120 00:07:35 -364.101157 20.1183 BFGS: 121 00:07:35 -365.296301 20.0361 BFGS: 122 00:07:35 -366.533285 19.7044 BFGS: 123 00:07:35 -367.700753 19.5373 BFGS: 124 00:07:35 -368.891595 19.2655 BFGS: 125 00:07:35 -370.063243 19.0333 BFGS: 126 00:07:35 -371.242774 18.7825 BFGS: 127 00:07:35 -372.418515 18.5400 BFGS: 128 00:07:36 -373.599584 18.2948 BFGS: 129 00:07:36 -374.781969 18.0672 BFGS: 130 00:07:36 -375.969973 18.5262 BFGS: 131 00:07:36 -377.160061 18.9641 BFGS: 132 00:07:36 -378.356774 19.4140 BFGS: 133 00:07:36 -379.559318 19.8423 BFGS: 134 00:07:36 -380.749724 20.2634 BFGS: 135 00:07:36 -381.914280 20.6524 BFGS: 136 00:07:36 -383.050603 21.0109 BFGS: 137 00:07:36 -384.155794 21.3330 BFGS: 138 00:07:36 -385.227183 21.6225 BFGS: 139 00:07:36 -386.264510 21.8775 BFGS: 140 00:07:36 -387.266034 22.0940 BFGS: 141 00:07:36 -388.235576 22.2787 BFGS: 142 00:07:36 -389.178525 22.4401 BFGS: 143 00:07:36 -390.104445 22.5843 BFGS: 144 00:07:36 -391.023898 22.7185 BFGS: 145 00:07:36 -391.947737 22.8655 BFGS: 146 00:07:36 -392.886434 23.0010 BFGS: 147 00:07:36 -393.853088 23.1672 BFGS: 148 00:07:36 -394.863432 23.3599 BFGS: 149 00:07:36 -395.935394 23.5964 BFGS: 150 00:07:36 -397.089917 23.8857 BFGS: 151 00:07:36 -398.180972 24.1902 BFGS: 152 00:07:36 -399.206906 24.5069 BFGS: 153 00:07:36 -400.170272 24.8227 BFGS: 154 00:07:36 -401.077493 25.1302 BFGS: 155 00:07:37 -401.937228 25.4262 BFGS: 156 00:07:37 -402.757919 25.7058 BFGS: 157 00:07:37 -403.547772 25.9721 BFGS: 158 00:07:37 -404.314081 26.2229 BFGS: 159 00:07:37 -405.061174 26.4504 BFGS: 160 00:07:37 -405.795237 26.6838 BFGS: 161 00:07:37 -406.518366 26.8981 BFGS: 162 00:07:37 -407.234791 27.0871 BFGS: 163 00:07:37 -407.947063 27.2814 BFGS: 164 00:07:37 -408.656540 27.4376 BFGS: 165 00:07:37 -409.366185 27.5920 BFGS: 166 00:07:37 -410.075584 27.7202 BFGS: 167 00:07:37 -410.787102 27.8320 BFGS: 168 00:07:37 -411.501721 27.9240 BFGS: 169 00:07:37 -412.220519 27.9884 BFGS: 170 00:07:37 -412.944479 28.0221 BFGS: 171 00:07:37 -413.675000 28.0212 BFGS: 172 00:07:37 -414.412699 27.9817 BFGS: 173 00:07:37 -415.160361 27.8945 BFGS: 174 00:07:37 -415.919280 27.7458 BFGS: 175 00:07:37 -416.691185 27.5311 BFGS: 176 00:07:37 -417.476908 27.2586 BFGS: 177 00:07:37 -418.275639 26.9308 BFGS: 178 00:07:37 -419.081819 26.5796 BFGS: 179 00:07:37 -419.889563 26.2253 BFGS: 180 00:07:37 -420.695708 25.8587 BFGS: 181 00:07:38 -421.498292 25.4980 BFGS: 182 00:07:38 -422.296940 25.1301 BFGS: 183 00:07:38 -423.091418 24.7500 BFGS: 184 00:07:38 -423.883652 24.3494 BFGS: 185 00:07:38 -424.674467 24.8217 BFGS: 186 00:07:38 -425.466421 25.5609 BFGS: 187 00:07:38 -426.259374 26.2761 BFGS: 188 00:07:38 -427.059470 26.9455 BFGS: 189 00:07:38 -427.865274 27.5767 BFGS: 190 00:07:38 -428.679808 28.1520 BFGS: 191 00:07:38 -429.504290 28.6773 BFGS: 192 00:07:38 -430.336722 29.1518 BFGS: 193 00:07:38 -431.192389 29.5471 BFGS: 194 00:07:38 -431.968609 30.2099 BFGS: 195 00:07:38 -432.759510 30.8061 BFGS: 196 00:07:38 -433.546898 31.4186 BFGS: 197 00:07:38 -434.335619 32.0300 BFGS: 198 00:07:38 -435.125592 32.6416 BFGS: 199 00:07:38 -435.920646 33.2289 BFGS: 200 00:07:38 -436.723353 33.8083 BFGS: 201 00:07:38 -437.539084 34.3339 BFGS: 202 00:07:38 -438.365416 34.9105 BFGS: 203 00:07:38 -439.214306 35.3147 BFGS: 204 00:07:39 -440.073183 36.1234 BFGS: 205 00:07:39 -440.870150 37.9481 BFGS: 206 00:07:39 -441.790207 38.2195 BFGS: 207 00:07:39 -442.742314 38.7730 BFGS: 208 00:07:39 -443.737637 39.1451 BFGS: 209 00:07:39 -444.777872 39.5785 BFGS: 210 00:07:39 -445.866446 39.9521 BFGS: 211 00:07:39 -447.007708 40.3315 BFGS: 212 00:07:39 -448.208455 40.6800 BFGS: 213 00:07:39 -449.472203 41.0088 BFGS: 214 00:07:39 -450.801137 41.3034 BFGS: 215 00:07:39 -452.198390 41.5696 BFGS: 216 00:07:39 -453.667706 41.7975 BFGS: 217 00:07:39 -455.209109 41.9846 BFGS: 218 00:07:39 -456.823692 42.1268 BFGS: 219 00:07:39 -458.508642 42.2303 BFGS: 220 00:07:39 -460.263373 42.2807 BFGS: 221 00:07:39 -462.084692 42.2990 BFGS: 222 00:07:39 -463.967331 42.2582 BFGS: 223 00:07:39 -465.887555 42.2153 BFGS: 224 00:07:39 -467.804473 42.1834 BFGS: 225 00:07:39 -469.581442 42.3062 BFGS: 226 00:07:39 -470.892524 42.7647 BFGS: 227 00:07:40 -473.298678 42.2405 BFGS: 228 00:07:40 -475.821521 41.5258 BFGS: 229 00:07:40 -478.436905 40.8794 BFGS: 230 00:07:40 -481.154250 40.0933 BFGS: 231 00:07:40 -483.976856 39.3226 BFGS: 232 00:07:40 -486.910794 38.4226 BFGS: 233 00:07:40 -489.957134 37.5286 BFGS: 234 00:07:40 -493.124000 36.5087 BFGS: 235 00:07:40 -496.393376 35.4959 BFGS: 236 00:07:40 -499.781374 34.3533 BFGS: 237 00:07:40 -503.259503 33.2263 BFGS: 238 00:07:40 -506.850074 31.9273 BFGS: 239 00:07:40 -510.469872 30.7558 BFGS: 240 00:07:40 -514.068887 29.3893 BFGS: 241 00:07:40 -517.470910 28.3663 BFGS: 242 00:07:40 -520.790292 27.0388 BFGS: 243 00:07:40 -523.785046 26.3228 BFGS: 244 00:07:40 -526.724488 24.9383 BFGS: 245 00:07:40 -529.204054 24.7336 BFGS: 246 00:07:40 -531.689598 23.3725 BFGS: 247 00:07:41 -533.866501 23.0087 BFGS: 248 00:07:41 -536.161775 22.5740 BFGS: 249 00:07:41 -538.374355 21.6002 BFGS: 250 00:07:41 -540.514411 21.6007 BFGS: 251 00:07:41 -542.574779 20.7127 BFGS: 252 00:07:41 -544.554031 20.5808 BFGS: 253 00:07:41 -546.412352 20.0082 BFGS: 254 00:07:41 -548.128225 19.7364 BFGS: 255 00:07:41 -549.702515 19.3784 BFGS: 256 00:07:41 -551.173681 19.0421 BFGS: 257 00:07:41 -552.562680 18.7983 BFGS: 258 00:07:41 -553.872662 18.4286 BFGS: 259 00:07:41 -555.143672 18.2505 BFGS: 260 00:07:41 -556.355648 17.8703 BFGS: 261 00:07:41 -557.555715 17.6996 BFGS: 262 00:07:41 -558.718765 17.3604 BFGS: 263 00:07:41 -559.879034 17.1451 BFGS: 264 00:07:41 -561.021818 16.8427 BFGS: 265 00:07:41 -562.170544 16.6054 BFGS: 266 00:07:42 -563.315553 16.3205 BFGS: 267 00:07:42 -564.468590 16.0625 BFGS: 268 00:07:42 -565.628896 15.7905 BFGS: 269 00:07:42 -566.798818 15.5263 BFGS: 270 00:07:42 -567.982305 15.2529 BFGS: 271 00:07:42 -569.176311 14.9766 BFGS: 272 00:07:42 -570.368342 14.7065 BFGS: 273 00:07:42 -571.543747 14.6999 BFGS: 274 00:07:42 -572.699578 15.5316 BFGS: 275 00:07:42 -573.843241 16.4397 BFGS: 276 00:07:42 -574.965466 17.3948 BFGS: 277 00:07:42 -576.085821 18.3961 BFGS: 278 00:07:42 -577.191227 19.4228 BFGS: 279 00:07:42 -578.287367 20.4854 BFGS: 280 00:07:42 -579.381379 21.5497 BFGS: 281 00:07:42 -580.470796 22.6221 BFGS: 282 00:07:42 -581.554399 23.6911 BFGS: 283 00:07:42 -582.638005 24.7607 BFGS: 284 00:07:43 -583.721998 25.8066 BFGS: 285 00:07:43 -584.806129 26.8439 BFGS: 286 00:07:43 -585.888042 27.8592 BFGS: 287 00:07:43 -586.979350 28.8445 BFGS: 288 00:07:43 -588.067798 29.8072 BFGS: 289 00:07:43 -589.163157 30.7415 BFGS: 290 00:07:43 -590.262303 31.6295 BFGS: 291 00:07:43 -591.369770 32.4961 BFGS: 292 00:07:43 -592.471787 33.3028 BFGS: 293 00:07:43 -593.587730 34.1126 BFGS: 294 00:07:43 -594.708790 34.8087 BFGS: 295 00:07:43 -595.843801 35.5330 BFGS: 296 00:07:43 -596.972556 36.1054 BFGS: 297 00:07:43 -598.123749 36.7315 BFGS: 298 00:07:43 -599.267935 37.1237 BFGS: 299 00:07:43 -600.430637 37.6381 BFGS: 300 00:07:43 -601.590254 37.8149 BFGS: 301 00:07:43 -602.767577 38.1981 BFGS: 302 00:07:44 -603.940131 38.0968 BFGS: 303 00:07:44 -605.127386 38.2960 BFGS: 304 00:07:44 -606.307150 37.9017 BFGS: 305 00:07:44 -607.500224 37.8280 BFGS: 306 00:07:44 -608.694866 37.0764 BFGS: 307 00:07:44 -609.892277 36.5953 BFGS: 308 00:07:44 -611.102786 35.4461 BFGS: 309 00:07:44 -612.305384 34.4610 BFGS: 310 00:07:44 -613.550194 32.7813 BFGS: 311 00:07:44 -614.778635 31.1514 BFGS: 312 00:07:44 -616.092964 28.7586 BFGS: 313 00:07:44 -617.377460 26.3611 BFGS: 314 00:07:44 -618.769897 23.1602 BFGS: 315 00:07:44 -620.194280 19.8891 BFGS: 316 00:07:44 -621.537557 19.3632 BFGS: 317 00:07:44 -622.624949 19.9229 BFGS: 318 00:07:44 -623.653126 19.9655 BFGS: 319 00:07:45 -624.537056 20.2543 BFGS: 320 00:07:45 -625.379607 20.2439 BFGS: 321 00:07:45 -626.133853 20.3101 BFGS: 322 00:07:45 -626.849756 20.2198 BFGS: 323 00:07:45 -627.508285 20.1045 BFGS: 324 00:07:45 -628.129391 19.8982 BFGS: 325 00:07:45 -628.706323 19.6081 BFGS: 326 00:07:45 -629.205699 19.2450 BFGS: 327 00:07:45 -629.633813 18.8109 BFGS: 328 00:07:45 -630.010769 18.3018 BFGS: 329 00:07:45 -630.346881 17.7025 BFGS: 330 00:07:45 -630.653627 17.0205 BFGS: 331 00:07:45 -630.940432 16.2065 BFGS: 332 00:07:45 -631.221160 15.2670 BFGS: 333 00:07:45 -631.509006 14.1926 BFGS: 334 00:07:45 -631.828280 12.9359 BFGS: 335 00:07:45 -632.193382 11.5944 BFGS: 336 00:07:45 -632.616770 10.1632 BFGS: 337 00:07:46 -633.021418 9.3088 BFGS: 338 00:07:46 -633.341817 8.8950 BFGS: 339 00:07:46 -633.609079 8.9722 BFGS: 340 00:07:46 -633.846441 9.0587 BFGS: 341 00:07:46 -634.091409 9.2466 BFGS: 342 00:07:46 -634.347293 9.2015 BFGS: 343 00:07:46 -634.645466 9.0438 BFGS: 344 00:07:46 -634.981912 8.5172 BFGS: 345 00:07:46 -635.364016 8.9356 BFGS: 346 00:07:46 -635.772533 9.8311 BFGS: 347 00:07:46 -636.193815 10.4154 BFGS: 348 00:07:46 -636.619563 10.7440 BFGS: 349 00:07:46 -637.042279 10.8318 BFGS: 350 00:07:46 -637.462511 10.7868 BFGS: 351 00:07:46 -637.883657 10.6484 BFGS: 352 00:07:46 -638.305872 10.4833 BFGS: 353 00:07:46 -638.733870 10.3190 BFGS: 354 00:07:47 -639.168169 10.1903 BFGS: 355 00:07:47 -639.609727 10.1134 BFGS: 356 00:07:47 -640.058480 10.1791 BFGS: 357 00:07:47 -640.514859 11.1476 BFGS: 358 00:07:47 -640.980664 12.1000 BFGS: 359 00:07:47 -641.455522 13.0313 BFGS: 360 00:07:47 -641.939086 13.9429 BFGS: 361 00:07:47 -642.430264 14.8331 BFGS: 362 00:07:47 -642.930163 15.7060 BFGS: 363 00:07:47 -643.438176 16.5582 BFGS: 364 00:07:47 -643.953216 17.3938 BFGS: 365 00:07:47 -644.475023 18.2066 BFGS: 366 00:07:47 -645.005454 19.0026 BFGS: 367 00:07:47 -645.541753 19.7739 BFGS: 368 00:07:47 -646.085076 20.5212 BFGS: 369 00:07:47 -646.635230 21.2421 BFGS: 370 00:07:47 -647.191856 21.9280 BFGS: 371 00:07:48 -647.752145 22.5848 BFGS: 372 00:07:48 -648.318221 23.2120 BFGS: 373 00:07:48 -648.886012 23.7918 BFGS: 374 00:07:48 -649.457698 24.3406 BFGS: 375 00:07:48 -650.029404 24.8259 BFGS: 376 00:07:48 -650.604248 25.2746 BFGS: 377 00:07:48 -651.177794 25.6506 BFGS: 378 00:07:48 -651.748399 25.9736 BFGS: 379 00:07:48 -652.316352 26.2147 BFGS: 380 00:07:48 -652.880645 26.3824 BFGS: 381 00:07:48 -653.437277 26.4584 BFGS: 382 00:07:48 -653.990459 26.4351 BFGS: 383 00:07:48 -654.539265 26.2850 BFGS: 384 00:07:48 -655.086343 26.0042 BFGS: 385 00:07:48 -655.634021 25.5445 BFGS: 386 00:07:48 -656.189385 24.9086 BFGS: 387 00:07:48 -656.766709 23.9911 BFGS: 388 00:07:49 -657.378654 22.7852 BFGS: 389 00:07:49 -657.992167 22.1700 BFGS: 390 00:07:49 -658.577183 22.1666 BFGS: 391 00:07:49 -659.173570 21.9329 BFGS: 392 00:07:49 -659.792654 21.4914 BFGS: 393 00:07:49 -660.443142 20.8524 BFGS: 394 00:07:49 -661.119195 20.0362 BFGS: 395 00:07:49 -661.822480 19.0702 BFGS: 396 00:07:49 -662.542845 17.9849 BFGS: 397 00:07:49 -663.279880 16.8137 BFGS: 398 00:07:49 -664.030223 15.5828 BFGS: 399 00:07:49 -664.790651 14.3654 BFGS: 400 00:07:49 -665.559923 13.1889 BFGS: 401 00:07:49 -666.334319 12.6169 BFGS: 402 00:07:49 -667.114292 12.8323 BFGS: 403 00:07:49 -667.799639 12.9984 BFGS: 404 00:07:50 -668.407683 13.0743 BFGS: 405 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-761.692553 6.8740 BFGS: 661 00:08:07 -761.795573 6.5354 BFGS: 662 00:08:07 -761.894519 6.1376 BFGS: 663 00:08:07 -761.991112 5.7874 BFGS: 664 00:08:07 -762.084956 5.4071 BFGS: 665 00:08:07 -762.179174 5.4343 BFGS: 666 00:08:07 -762.273668 5.3890 BFGS: 667 00:08:07 -762.369295 5.3627 BFGS: 668 00:08:07 -762.472541 5.2192 BFGS: 669 00:08:07 -762.580855 5.0635 BFGS: 670 00:08:07 -762.710303 4.6732 BFGS: 671 00:08:08 -762.867986 3.9696 BFGS: 672 00:08:08 -762.969300 3.2916 BFGS: 673 00:08:08 -763.037126 2.8841 BFGS: 674 00:08:08 -763.087803 2.5280 BFGS: 675 00:08:08 -763.124719 2.1898 BFGS: 676 00:08:08 -763.149208 2.2494 BFGS: 677 00:08:08 -763.162563 2.3135 BFGS: 678 00:08:08 -763.177884 2.1683 BFGS: 679 00:08:08 -763.206534 1.9185 BFGS: 680 00:08:08 -763.231709 1.9010 BFGS: 681 00:08:08 -763.247669 1.9202 BFGS: 682 00:08:08 -763.258456 1.7732 BFGS: 683 00:08:08 -763.274188 1.4570 BFGS: 684 00:08:08 -763.296251 1.2065 BFGS: 685 00:08:09 -763.315296 1.0139 BFGS: 686 00:08:09 -763.330227 0.9478 BFGS: 687 00:08:09 -763.342585 0.8758 BFGS: 688 00:08:09 -763.353119 0.6393 BFGS: 689 00:08:09 -763.360555 0.4235 BFGS: 690 00:08:09 -763.366381 0.2994 BFGS: 691 00:08:09 -763.369060 0.2207 BFGS: 692 00:08:09 -763.369735 0.1311 BFGS: 693 00:08:09 -763.369965 0.0847 BFGS: 694 00:08:09 -763.370100 0.0237 BFGS: 695 00:08:09 -763.370130 0.0237 BFGS: 696 00:08:09 -763.370137 0.0097 BFGS: 697 00:08:09 -763.370138 0.0037 BFGS: 698 00:08:09 -763.370138 0.0014 BFGS: 699 00:08:10 -763.370138 0.0010 BFGS: 700 00:08:10 -763.370138 0.0007 BFGS: 701 00:08:10 -763.370139 0.0004 BFGS: 702 00:08:10 -763.370139 0.0002 BFGS: 703 00:08:10 -763.370139 0.0001 BFGS: 704 00:08:10 -763.370139 0.0000 BFGS: 705 00:08:10 -763.370139 0.0000 BFGS: 706 00:08:10 -763.370139 0.0000 BFGS: 707 00:08:10 -763.370139 0.0000 BFGS: 708 00:08:10 -763.370139 0.0000 BFGS: 709 00:08:10 -763.370139 0.0000 BFGS: 710 00:08:10 -763.370139 0.0000 BFGS: 711 00:08:10 -763.370139 0.0000 BFGS: 712 00:08:10 -763.370139 0.0000 BFGS: 713 00:08:11 -763.370139 0.0000 BFGS: 714 00:08:11 -763.370139 0.0000 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.