element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 16:55:08 -137.575383 23.3862 BFGS: 1 16:55:08 -152.454758 16.5137 BFGS: 2 16:55:08 -161.762063 11.9332 BFGS: 3 16:55:09 -168.005275 8.0648 BFGS: 4 16:55:09 -171.033658 5.9356 BFGS: 5 16:55:09 -172.915244 3.1645 BFGS: 6 16:55:10 -173.751749 3.8527 BFGS: 7 16:55:10 -174.368990 4.2815 BFGS: 8 16:55:10 -174.917456 4.6005 BFGS: 9 16:55:10 -175.440301 4.8609 BFGS: 10 16:55:10 -175.954132 5.0869 BFGS: 11 16:55:10 -176.466050 5.2914 BFGS: 12 16:55:10 -176.979234 5.4821 BFGS: 13 16:55:10 -177.494928 5.6639 BFGS: 14 16:55:10 -178.013118 5.8405 BFGS: 15 16:55:10 -178.532040 6.0224 BFGS: 16 16:55:10 -179.053318 6.1963 BFGS: 17 16:55:10 -179.576400 6.3681 BFGS: 18 16:55:11 -180.101998 6.5378 BFGS: 19 16:55:11 -180.631450 6.7053 BFGS: 20 16:55:11 -181.164503 6.8703 BFGS: 21 16:55:11 -181.701912 7.0332 BFGS: 22 16:55:11 -182.244755 7.1942 BFGS: 23 16:55:11 -182.794454 7.3522 BFGS: 24 16:55:11 -183.350460 7.5078 BFGS: 25 16:55:11 -183.913498 7.6610 BFGS: 26 16:55:11 -184.484432 7.8121 BFGS: 27 16:55:11 -185.064669 7.9609 BFGS: 28 16:55:11 -185.654188 8.1076 BFGS: 29 16:55:11 -186.253757 8.2521 BFGS: 30 16:55:11 -186.864260 8.4011 BFGS: 31 16:55:11 -187.486700 8.5434 BFGS: 32 16:55:11 -188.122395 8.7049 BFGS: 33 16:55:11 -188.770034 8.8419 BFGS: 34 16:55:11 -189.432479 8.9836 BFGS: 35 16:55:11 -190.110043 9.1252 BFGS: 36 16:55:11 -190.803644 9.2678 BFGS: 37 16:55:11 -191.515001 9.3981 BFGS: 38 16:55:11 -192.245243 9.5328 BFGS: 39 16:55:11 -192.995399 9.6603 BFGS: 40 16:55:11 -193.766128 9.7957 BFGS: 41 16:55:11 -194.558423 9.9205 BFGS: 42 16:55:11 -195.374250 10.0434 BFGS: 43 16:55:11 -196.214142 10.1640 BFGS: 44 16:55:11 -197.079831 10.2836 BFGS: 45 16:55:11 -197.973619 10.3997 BFGS: 46 16:55:11 -198.896312 10.5131 BFGS: 47 16:55:12 -199.850186 10.6307 BFGS: 48 16:55:12 -200.837156 10.7405 BFGS: 49 16:55:12 -201.859993 10.8432 BFGS: 50 16:55:12 -202.920199 10.9435 BFGS: 51 16:55:12 -204.020269 11.0372 BFGS: 52 16:55:12 -205.162668 11.1253 BFGS: 53 16:55:12 -206.350133 11.2152 BFGS: 54 16:55:12 -207.584577 11.2954 BFGS: 55 16:55:12 -208.869877 11.3617 BFGS: 56 16:55:12 -210.208241 11.4160 BFGS: 57 16:55:12 -211.600545 11.4553 BFGS: 58 16:55:12 -213.049586 11.4888 BFGS: 59 16:55:12 -214.553412 11.4988 BFGS: 60 16:55:12 -216.111630 11.4795 BFGS: 61 16:55:12 -217.715782 11.4277 BFGS: 62 16:55:12 -219.357309 11.3408 BFGS: 63 16:55:12 -221.022339 11.1944 BFGS: 64 16:55:13 -222.675622 10.9825 BFGS: 65 16:55:13 -224.266738 10.6987 BFGS: 66 16:55:14 -225.747273 10.3574 BFGS: 67 16:55:14 -227.092377 9.9902 BFGS: 68 16:55:14 -228.306006 9.6177 BFGS: 69 16:55:15 -229.416884 9.2795 BFGS: 70 16:55:15 -230.458312 8.9851 BFGS: 71 16:55:15 -231.456186 9.0989 BFGS: 72 16:55:15 -232.428175 9.2368 BFGS: 73 16:55:16 -233.384246 9.3790 BFGS: 74 16:55:16 -234.332615 9.5281 BFGS: 75 16:55:16 -235.277517 9.6834 BFGS: 76 16:55:17 -236.221412 9.8440 BFGS: 77 16:55:17 -237.165578 10.0093 BFGS: 78 16:55:17 -238.110538 10.1789 BFGS: 79 16:55:17 -239.055924 10.3519 BFGS: 80 16:55:18 -240.001974 10.5369 BFGS: 81 16:55:18 -240.949123 10.7258 BFGS: 82 16:55:18 -241.892046 10.9075 BFGS: 83 16:55:19 -242.833789 11.1022 BFGS: 84 16:55:19 -243.776265 11.2848 BFGS: 85 16:55:20 -244.717285 11.4711 BFGS: 86 16:55:20 -245.658078 11.6623 BFGS: 87 16:55:20 -246.594017 11.8585 BFGS: 88 16:55:21 -247.527219 12.3359 BFGS: 89 16:55:21 -248.457912 13.0602 BFGS: 90 16:55:22 -249.384346 13.8037 BFGS: 91 16:55:23 -250.306159 14.5664 BFGS: 92 16:55:23 -251.222857 15.3475 BFGS: 93 16:55:23 -252.134917 16.1480 BFGS: 94 16:55:23 -253.041745 16.9677 BFGS: 95 16:55:23 -253.942197 17.8091 BFGS: 96 16:55:23 -254.835897 18.6630 BFGS: 97 16:55:23 -255.724379 19.5337 BFGS: 98 16:55:23 -256.604530 20.4251 BFGS: 99 16:55:23 -257.476375 21.3329 BFGS: 100 16:55:24 -258.338985 22.2551 BFGS: 101 16:55:24 -259.192784 23.1931 BFGS: 102 16:55:24 -260.037913 24.1485 BFGS: 103 16:55:24 -260.874038 25.1139 BFGS: 104 16:55:25 -261.699259 26.0893 BFGS: 105 16:55:26 -262.515016 27.0768 BFGS: 106 16:55:26 -263.320865 28.0758 BFGS: 107 16:55:27 -264.117035 29.0829 BFGS: 108 16:55:27 -264.903530 30.0904 BFGS: 109 16:55:28 -265.680542 31.1090 BFGS: 110 16:55:29 -266.446690 32.1322 BFGS: 111 16:55:29 -267.202628 33.1537 BFGS: 112 16:55:30 -267.946852 34.1832 BFGS: 113 16:55:31 -268.681215 35.2149 BFGS: 114 16:55:32 -269.406057 36.2479 BFGS: 115 16:55:33 -270.121756 37.2811 BFGS: 116 16:55:34 -270.829049 38.3180 BFGS: 117 16:55:35 -271.528283 39.3498 BFGS: 118 16:55:35 -272.221571 40.3868 BFGS: 119 16:55:35 -272.908261 41.4156 BFGS: 120 16:55:36 -273.590170 42.4459 BFGS: 121 16:55:37 -274.267481 43.4756 BFGS: 122 16:55:38 -274.940726 44.5037 BFGS: 123 16:55:38 -275.609963 45.5230 BFGS: 124 16:55:39 -276.274773 46.5528 BFGS: 125 16:55:40 -276.937009 47.5774 BFGS: 126 16:55:41 -277.598219 48.6135 BFGS: 127 16:55:43 -278.257451 49.6466 BFGS: 128 16:55:44 -278.915011 50.6900 BFGS: 129 16:55:45 -279.570795 51.7320 BFGS: 130 16:55:46 -280.224713 52.7816 BFGS: 131 16:55:46 -280.877321 53.8322 BFGS: 132 16:55:47 -281.528204 54.8900 BFGS: 133 16:55:47 -282.177018 55.9485 BFGS: 134 16:55:48 -282.824696 57.0137 BFGS: 135 16:55:49 -283.470568 58.0764 BFGS: 136 16:55:49 -284.114259 59.1466 BFGS: 137 16:55:50 -284.756516 60.2168 BFGS: 138 16:55:50 -285.396866 61.2905 BFGS: 139 16:55:51 -286.036547 62.3644 BFGS: 140 16:55:52 -286.676553 63.4438 BFGS: 141 16:55:52 -287.317730 64.5295 BFGS: 142 16:55:53 -287.959479 65.6177 BFGS: 143 16:55:54 -288.605791 66.7149 BFGS: 144 16:55:55 -289.256299 67.8322 BFGS: 145 16:55:55 -289.911518 68.9578 BFGS: 146 16:55:56 -290.570158 70.1061 BFGS: 147 16:55:57 -291.236851 71.2772 BFGS: 148 16:55:57 -291.936987 72.4831 BFGS: 149 16:55:58 -292.702580 73.6654 BFGS: 150 16:55:59 -293.580640 74.9453 BFGS: 151 16:55:59 -294.622513 76.0244 BFGS: 152 16:56:00 -295.984345 77.8634 BFGS: 153 16:56:01 -297.336059 79.6439 BFGS: 154 16:56:02 -298.574344 81.7764 BFGS: 155 16:56:02 -299.858368 82.9527 BFGS: 156 16:56:03 -301.000655 83.9242 BFGS: 157 16:56:03 -302.010028 84.7080 BFGS: 158 16:56:05 -302.912241 85.3468 BFGS: 159 16:56:06 -303.733295 85.8910 BFGS: 160 16:56:07 -304.498604 86.3763 BFGS: 161 16:56:08 -305.225209 86.8284 BFGS: 162 16:56:09 -305.926057 87.2635 BFGS: 163 16:56:10 -306.611085 87.6927 BFGS: 164 16:56:10 -307.285283 88.1312 BFGS: 165 16:56:11 -307.954658 88.5828 BFGS: 166 16:56:12 -308.620791 89.0354 BFGS: 167 16:56:13 -309.289225 89.5008 BFGS: 168 16:56:14 -309.963781 89.9776 BFGS: 169 16:56:15 -310.648602 90.4634 BFGS: 170 16:56:16 -311.349227 90.9596 BFGS: 171 16:56:17 -312.075445 91.4531 BFGS: 172 16:56:18 -312.839133 91.9337 BFGS: 173 16:56:19 -313.658016 92.3845 BFGS: 174 16:56:19 -314.556127 92.7812 BFGS: 175 16:56:20 -315.568824 93.0867 BFGS: 176 16:56:20 -316.743834 93.2558 BFGS: 177 16:56:21 -318.150505 93.2064 BFGS: 178 16:56:22 -319.891417 92.8374 BFGS: 179 16:56:23 -322.104143 92.0079 BFGS: 180 16:56:24 -324.973884 90.5513 BFGS: 181 16:56:25 -328.586895 88.3690 BFGS: 182 16:56:26 -332.143882 86.0254 BFGS: 183 16:56:26 -335.661236 83.6437 BFGS: 184 16:56:27 -339.160210 81.2983 BFGS: 185 16:56:28 -342.632855 79.0489 BFGS: 186 16:56:30 -346.095742 76.9020 BFGS: 187 16:56:31 -349.536794 74.8896 BFGS: 188 16:56:32 -352.984671 72.9761 BFGS: 189 16:56:32 -356.411438 71.1720 BFGS: 190 16:56:33 -359.871161 69.4276 BFGS: 191 16:56:33 -363.327175 67.7677 BFGS: 192 16:56:34 -366.824549 66.1248 BFGS: 193 16:56:34 -370.303814 64.5295 BFGS: 194 16:56:35 -373.805660 62.9062 BFGS: 195 16:56:35 -377.246893 61.3099 BFGS: 196 16:56:36 -380.682179 59.6471 BFGS: 197 16:56:37 -384.021175 57.9922 BFGS: 198 16:56:38 -387.361759 56.2393 BFGS: 199 16:56:39 -390.618333 54.5462 BFGS: 200 16:56:41 -393.918137 52.7575 BFGS: 201 16:56:41 -397.149746 51.1009 BFGS: 202 16:56:42 -400.468075 49.3510 BFGS: 203 16:56:43 -403.733952 47.7961 BFGS: 204 16:56:44 -407.132125 46.1475 BFGS: 205 16:56:45 -410.506919 44.7376 BFGS: 206 16:56:46 -414.057406 43.2639 BFGS: 207 16:56:47 -417.642766 42.0247 BFGS: 208 16:56:48 -421.458186 40.7868 BFGS: 209 16:56:49 -425.411605 39.7747 BFGS: 210 16:56:49 -429.662234 38.8510 BFGS: 211 16:56:50 -433.774540 38.1690 BFGS: 212 16:56:51 -437.780321 37.6323 BFGS: 213 16:56:51 -441.676709 37.1824 BFGS: 214 16:56:52 -445.851538 36.5396 BFGS: 215 16:56:53 -449.807644 35.6047 BFGS: 216 16:56:55 -452.912080 34.4509 BFGS: 217 16:56:56 -455.458273 33.1401 BFGS: 218 16:56:57 -457.894348 31.6944 BFGS: 219 16:56:57 -460.299793 30.1792 BFGS: 220 16:56:57 -462.651164 28.6628 BFGS: 221 16:56:58 -464.940208 27.1952 BFGS: 222 16:56:58 -467.170266 25.8080 BFGS: 223 16:56:59 -469.351558 25.2771 BFGS: 224 16:57:00 -471.508399 25.4796 BFGS: 225 16:57:01 -473.674189 25.6738 BFGS: 226 16:57:02 -475.864437 25.8646 BFGS: 227 16:57:04 -477.993042 26.0359 BFGS: 228 16:57:05 -480.075207 26.2087 BFGS: 229 16:57:06 -482.117844 26.3753 BFGS: 230 16:57:06 -484.125316 26.5291 BFGS: 231 16:57:07 -486.102463 26.6716 BFGS: 232 16:57:08 -488.049194 26.7990 BFGS: 233 16:57:08 -489.960749 26.9113 BFGS: 234 16:57:09 -491.829886 27.0025 BFGS: 235 16:57:09 -493.644373 27.0792 BFGS: 236 16:57:10 -495.387166 27.1176 BFGS: 237 16:57:10 -497.053166 27.1263 BFGS: 238 16:57:11 -498.688729 27.0954 BFGS: 239 16:57:12 -500.372250 27.0313 BFGS: 240 16:57:13 -502.119657 26.9379 BFGS: 241 16:57:14 -503.944546 26.8260 BFGS: 242 16:57:14 -505.861889 26.6527 BFGS: 243 16:57:15 -507.891781 26.4194 BFGS: 244 16:57:15 -510.050237 26.1346 BFGS: 245 16:57:16 -512.350273 25.7920 BFGS: 246 16:57:17 -514.800560 25.3740 BFGS: 247 16:57:19 -517.405703 24.8864 BFGS: 248 16:57:19 -520.152086 24.3285 BFGS: 249 16:57:20 -522.877511 23.7220 BFGS: 250 16:57:21 -525.633431 23.0706 BFGS: 251 16:57:21 -528.461697 22.3749 BFGS: 252 16:57:23 -531.379137 21.6280 BFGS: 253 16:57:24 -534.376621 20.8312 BFGS: 254 16:57:25 -537.332939 20.0444 BFGS: 255 16:57:26 -540.037268 19.3605 BFGS: 256 16:57:27 -542.434187 18.8291 BFGS: 257 16:57:28 -544.693014 18.4132 BFGS: 258 16:57:28 -546.874983 18.1216 BFGS: 259 16:57:29 -549.078522 17.9428 BFGS: 260 16:57:30 -551.222814 17.8182 BFGS: 261 16:57:31 -553.402084 17.7221 BFGS: 262 16:57:32 -555.346575 17.5636 BFGS: 263 16:57:33 -557.281190 17.3726 BFGS: 264 16:57:33 -558.882938 17.0807 BFGS: 265 16:57:34 -560.447109 16.7712 BFGS: 266 16:57:35 -561.765701 16.3949 BFGS: 267 16:57:36 -562.997437 16.0085 BFGS: 268 16:57:37 -564.065247 15.5787 BFGS: 269 16:57:38 -565.038051 15.1444 BFGS: 270 16:57:39 -565.906690 14.6664 BFGS: 271 16:57:40 -566.690786 14.1713 BFGS: 272 16:57:40 -567.404061 13.6484 BFGS: 273 16:57:41 -568.056336 13.1003 BFGS: 274 16:57:42 -568.658534 12.5288 BFGS: 275 16:57:43 -569.218813 11.9265 BFGS: 276 16:57:44 -569.744212 11.3164 BFGS: 277 16:57:45 -570.240554 11.3996 BFGS: 278 16:57:46 -570.712468 11.4601 BFGS: 279 16:57:47 -571.163836 11.5058 BFGS: 280 16:57:49 -571.597884 11.5377 BFGS: 281 16:57:50 -572.015856 11.5347 BFGS: 282 16:57:51 -572.419527 11.5007 BFGS: 283 16:57:53 -572.809356 11.4310 BFGS: 284 16:57:54 -573.185680 11.3248 BFGS: 285 16:57:56 -573.547804 11.1687 BFGS: 286 16:57:57 -573.895065 10.9658 BFGS: 287 16:57:58 -574.225949 10.7026 BFGS: 288 16:57:59 -574.538813 10.3726 BFGS: 289 16:58:00 -574.832765 9.9755 BFGS: 290 16:58:01 -575.106279 9.5082 BFGS: 291 16:58:01 -575.356934 8.9733 BFGS: 292 16:58:02 -575.585063 8.3514 BFGS: 293 16:58:02 -575.791599 7.6448 BFGS: 294 16:58:03 -575.979717 6.8182 BFGS: 295 16:58:04 -576.151918 5.9366 BFGS: 296 16:58:05 -576.303926 5.3428 BFGS: 297 16:58:07 -576.497827 4.8453 BFGS: 298 16:58:09 -576.638075 4.8276 BFGS: 299 16:58:10 -576.768872 4.6282 BFGS: 300 16:58:11 -576.897832 4.5743 BFGS: 301 16:58:12 -577.059213 4.2651 BFGS: 302 16:58:13 -577.207099 3.5881 BFGS: 303 16:58:13 -577.321340 3.2513 BFGS: 304 16:58:14 -577.385910 3.5055 BFGS: 305 16:58:15 -577.431552 3.7431 BFGS: 306 16:58:16 -577.506979 3.9875 BFGS: 307 16:58:18 -577.598705 3.8586 BFGS: 308 16:58:19 -577.689247 3.7719 BFGS: 309 16:58:20 -577.748809 3.6534 BFGS: 310 16:58:22 -577.780503 3.4152 BFGS: 311 16:58:22 -577.794726 3.2174 BFGS: 312 16:58:23 -577.803956 2.9858 BFGS: 313 16:58:24 -577.807606 2.9632 BFGS: 314 16:58:26 -577.818341 2.8311 BFGS: 315 16:58:27 -577.832873 2.6399 BFGS: 316 16:58:28 -577.850297 2.4248 BFGS: 317 16:58:28 -577.863959 2.2776 BFGS: 318 16:58:28 -577.868898 2.2799 BFGS: 319 16:58:29 -577.870484 2.3192 BFGS: 320 16:58:30 -577.871241 2.3636 BFGS: 321 16:58:31 -577.871556 2.3911 BFGS: 322 16:58:32 -577.871751 2.4257 BFGS: 323 16:58:32 -577.871855 2.4371 BFGS: 324 16:58:33 -577.872503 2.4837 BFGS: 325 16:58:33 -577.873786 2.5379 BFGS: 326 16:58:34 -577.877425 2.6257 BFGS: 327 16:58:34 -577.885885 2.7282 BFGS: 328 16:58:36 -577.904780 2.7944 BFGS: 329 16:58:36 -577.936200 2.7425 BFGS: 330 16:58:37 -577.966009 2.4292 BFGS: 331 16:58:39 -577.980276 2.1626 BFGS: 332 16:58:40 -577.982058 2.0700 BFGS: 333 16:58:40 -577.982172 2.0323 BFGS: 334 16:58:43 -577.982186 2.0274 BFGS: 335 16:58:44 -577.982221 2.0141 BFGS: 336 16:58:44 -577.982256 2.0063 BFGS: 337 16:58:45 -577.982408 1.9852 BFGS: 338 16:58:46 -577.982747 1.9826 BFGS: 339 16:58:48 -577.983694 2.0116 BFGS: 340 16:58:48 -577.986120 2.0577 BFGS: 341 16:58:49 -577.992546 2.1338 BFGS: 342 16:58:51 -578.009400 2.2587 BFGS: 343 16:58:52 -578.053991 2.4666 BFGS: 344 16:58:53 -578.163953 2.7796 BFGS: 345 16:58:54 -578.288481 2.9732 BFGS: 346 16:58:55 -578.429738 3.0890 BFGS: 347 16:58:56 -578.582450 3.1550 BFGS: 348 16:58:57 -578.742878 3.1840 BFGS: 349 16:58:58 -578.910697 3.1723 BFGS: 350 16:58:58 -579.083443 3.1288 BFGS: 351 16:58:59 -579.258081 3.0626 BFGS: 352 16:59:00 -579.435183 2.9731 BFGS: 353 16:59:01 -579.612941 2.8642 BFGS: 354 16:59:01 -579.792341 2.7398 BFGS: 355 16:59:02 -580.002018 2.5759 BFGS: 356 16:59:03 -580.262073 2.3251 BFGS: 357 16:59:04 -580.589115 2.0832 BFGS: 358 16:59:05 -581.019949 1.8853 BFGS: 359 16:59:06 -581.604319 1.8133 BFGS: 360 16:59:08 -582.375558 2.6248 BFGS: 361 16:59:09 -583.312340 3.4829 BFGS: 362 16:59:10 -584.362871 4.3398 BFGS: 363 16:59:10 -585.479175 5.1513 BFGS: 364 16:59:11 -586.635344 5.9049 BFGS: 365 16:59:14 -587.829706 6.6315 BFGS: 366 16:59:14 -589.066409 7.3502 BFGS: 367 16:59:15 -590.361656 8.0837 BFGS: 368 16:59:15 -591.839224 9.0843 BFGS: 369 16:59:16 -593.404338 11.4992 BFGS: 370 16:59:17 -594.522511 11.5868 BFGS: 371 16:59:17 -595.766375 11.8734 BFGS: 372 16:59:18 -596.982443 12.0162 BFGS: 373 16:59:18 -598.272984 12.2311 BFGS: 374 16:59:19 -599.545714 12.3161 BFGS: 375 16:59:19 -600.895078 12.4792 BFGS: 376 16:59:20 -602.199813 12.4812 BFGS: 377 16:59:21 -603.646425 12.6905 BFGS: 378 16:59:22 -605.170876 13.0344 BFGS: 379 16:59:23 -606.482454 12.9089 BFGS: 380 16:59:24 -607.873360 12.9374 BFGS: 381 16:59:25 -609.244626 12.8950 BFGS: 382 16:59:26 -610.600679 12.7995 BFGS: 383 16:59:26 -611.936710 12.6760 BFGS: 384 16:59:27 -613.251702 12.5211 BFGS: 385 16:59:27 -614.543281 12.3721 BFGS: 386 16:59:28 -615.810826 12.2059 BFGS: 387 16:59:29 -617.056287 12.0279 BFGS: 388 16:59:30 -618.287106 11.8803 BFGS: 389 16:59:31 -619.497901 11.7368 BFGS: 390 16:59:31 -620.696377 11.6136 BFGS: 391 16:59:32 -621.880897 11.5007 BFGS: 392 16:59:33 -623.057580 11.3940 BFGS: 393 16:59:33 -624.228097 11.2916 BFGS: 394 16:59:33 -625.393250 11.1738 BFGS: 395 16:59:34 -626.555836 11.0595 BFGS: 396 16:59:35 -627.715677 10.9588 BFGS: 397 16:59:35 -628.871227 10.8427 BFGS: 398 16:59:36 -630.021317 10.7162 BFGS: 399 16:59:38 -631.165192 10.5596 BFGS: 400 16:59:39 -632.306166 10.3947 BFGS: 401 16:59:39 -633.436990 10.2237 BFGS: 402 16:59:41 -634.554458 10.0131 BFGS: 403 16:59:42 -635.654187 9.7777 BFGS: 404 16:59:43 -636.731602 9.4781 BFGS: 405 16:59:43 -637.782821 9.1294 BFGS: 406 16:59:44 -638.803343 8.7312 BFGS: 407 16:59:45 -639.784741 8.2701 BFGS: 408 16:59:45 -640.721473 7.7715 BFGS: 409 16:59:45 -641.602597 7.2081 BFGS: 410 16:59:45 -642.420544 6.5066 BFGS: 411 16:59:45 -643.168273 5.7122 BFGS: 412 16:59:46 -643.840174 4.8472 BFGS: 413 16:59:47 -644.415114 3.8428 BFGS: 414 16:59:47 -644.898298 2.8158 BFGS: 415 16:59:47 -645.242796 1.9894 BFGS: 416 16:59:48 -645.464272 1.7231 BFGS: 417 16:59:49 -645.575214 1.6975 BFGS: 418 16:59:50 -645.652650 1.2709 BFGS: 419 16:59:50 -645.727648 1.6582 BFGS: 420 16:59:51 -645.815995 2.0261 BFGS: 421 16:59:52 -645.914912 2.3566 BFGS: 422 16:59:53 -646.015455 2.6613 BFGS: 423 16:59:54 -646.116833 2.9664 BFGS: 424 16:59:54 -646.220542 3.2975 BFGS: 425 16:59:55 -646.326778 3.6247 BFGS: 426 16:59:56 -646.436792 3.9753 BFGS: 427 16:59:58 -646.552303 4.3239 BFGS: 428 16:59:59 -646.674393 4.6953 BFGS: 429 16:59:59 -646.803776 5.0755 BFGS: 430 17:00:00 -646.942160 5.4532 BFGS: 431 17:00:01 -647.090319 5.8327 BFGS: 432 17:00:01 -647.247276 6.2014 BFGS: 433 17:00:03 -647.415867 6.5788 BFGS: 434 17:00:03 -647.597553 6.9680 BFGS: 435 17:00:04 -647.791517 7.3396 BFGS: 436 17:00:05 -648.000464 7.7478 BFGS: 437 17:00:06 -648.227530 8.1149 BFGS: 438 17:00:07 -648.471984 8.4882 BFGS: 439 17:00:07 -648.733543 8.8574 BFGS: 440 17:00:09 -649.013562 9.2237 BFGS: 441 17:00:10 -649.312043 9.5844 BFGS: 442 17:00:11 -649.631155 9.9440 BFGS: 443 17:00:13 -649.970570 10.3059 BFGS: 444 17:00:13 -650.330573 10.6553 BFGS: 445 17:00:14 -650.711877 11.0093 BFGS: 446 17:00:15 -651.114980 11.3732 BFGS: 447 17:00:15 -651.540878 11.7097 BFGS: 448 17:00:16 -651.988728 12.0430 BFGS: 449 17:00:17 -652.459164 12.3811 BFGS: 450 17:00:17 -652.951956 12.7049 BFGS: 451 17:00:19 -653.467810 13.0290 BFGS: 452 17:00:20 -654.005970 13.3481 BFGS: 453 17:00:22 -654.567261 13.6617 BFGS: 454 17:00:22 -655.152441 13.9770 BFGS: 455 17:00:23 -655.758988 14.2832 BFGS: 456 17:00:23 -656.387548 14.5839 BFGS: 457 17:00:24 -657.037820 14.8790 BFGS: 458 17:00:24 -657.709538 15.1677 BFGS: 459 17:00:25 -658.402504 15.4499 BFGS: 460 17:00:25 -659.115604 15.7233 BFGS: 461 17:00:25 -659.848317 15.9867 BFGS: 462 17:00:26 -660.599817 16.2403 BFGS: 463 17:00:27 -661.368831 16.4839 BFGS: 464 17:00:27 -662.154494 16.7085 BFGS: 465 17:00:29 -662.955909 16.9310 BFGS: 466 17:00:30 -663.770586 17.1175 BFGS: 467 17:00:31 -664.596988 17.2835 BFGS: 468 17:00:32 -665.431485 17.4355 BFGS: 469 17:00:32 -666.272007 17.5423 BFGS: 470 17:00:32 -667.115640 17.6166 BFGS: 471 17:00:33 -667.959072 17.6615 BFGS: 472 17:00:34 -668.798935 17.6645 BFGS: 473 17:00:35 -669.633644 17.6191 BFGS: 474 17:00:36 -670.460345 17.5409 BFGS: 475 17:00:37 -671.274080 17.4034 BFGS: 476 17:00:38 -672.073828 17.2087 BFGS: 477 17:00:39 -672.856304 16.9596 BFGS: 478 17:00:40 -673.618874 16.6629 BFGS: 479 17:00:40 -674.359503 16.3147 BFGS: 480 17:00:41 -675.076023 15.8892 BFGS: 481 17:00:43 -675.766973 15.4066 BFGS: 482 17:00:43 -676.430391 14.8655 BFGS: 483 17:00:44 -677.065624 14.2818 BFGS: 484 17:00:46 -677.670495 13.6248 BFGS: 485 17:00:46 -678.244962 12.9135 BFGS: 486 17:00:47 -678.787661 12.1483 BFGS: 487 17:00:47 -679.298037 11.3284 BFGS: 488 17:00:48 -679.775897 10.5507 BFGS: 489 17:00:49 -680.220442 10.3091 BFGS: 490 17:00:50 -680.632825 10.0467 BFGS: 491 17:00:50 -681.012377 9.6751 BFGS: 492 17:00:51 -681.360890 9.2903 BFGS: 493 17:00:52 -681.679754 8.7470 BFGS: 494 17:00:52 -681.974637 8.1898 BFGS: 495 17:00:53 -682.245992 7.4215 BFGS: 496 17:00:55 -682.507283 6.6154 BFGS: 497 17:00:55 -682.769439 6.1512 BFGS: 498 17:00:56 -683.062563 5.7831 BFGS: 499 17:00:56 -683.432568 4.5911 BFGS: 500 17:00:57 -683.702082 3.5221 BFGS: 501 17:00:58 -683.900585 2.3981 BFGS: 502 17:00:58 -684.051239 1.3399 BFGS: 503 17:00:59 -684.133182 0.8549 BFGS: 504 17:00:59 -684.143992 0.4904 BFGS: 505 17:01:00 -684.146698 0.2513 BFGS: 506 17:01:01 -684.147828 0.1128 BFGS: 507 17:01:02 -684.148291 0.0620 BFGS: 508 17:01:02 -684.148423 0.0352 BFGS: 509 17:01:04 -684.148446 0.0185 BFGS: 510 17:01:05 -684.148450 0.0049 BFGS: 511 17:01:05 -684.148451 0.0015 BFGS: 512 17:01:06 -684.148451 0.0006 BFGS: 513 17:01:07 -684.148451 0.0002 BFGS: 514 17:01:08 -684.148451 0.0000 BFGS: 515 17:01:09 -684.148451 0.0000 BFGS: 516 17:01:10 -684.148451 0.0000 BFGS: 517 17:01:11 -684.148451 0.0000 BFGS: 518 17:01:11 -684.148451 0.0000 Minimization converged after 518 steps. Maximum force component: 1.011490275397301e-08 eV/Angstrom Maximum stress component: 1.0382264490217534e-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 = [[2.77145923e-32 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [4.07112115e-17 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 1.91724071e-12 2.73469689e-16] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 2.51756515e-16] [4.74053359e-01 5.00000000e-01 6.44998406e-02] [2.59466414e-02 5.00000000e-01 5.64499841e-01] [5.25946641e-01 4.86793079e-12 4.35500159e-01] [9.74053359e-01 1.00000000e+00 9.35500159e-01] [9.74053359e-01 4.86794209e-12 5.64499841e-01] [5.25946641e-01 1.00000000e+00 6.44998406e-02] [2.59466414e-02 5.00000000e-01 9.35500159e-01] [4.74053359e-01 5.00000000e-01 4.35500159e-01] [8.42476303e-01 0.00000000e+00 2.50000000e-01] [6.57523697e-01 1.52305579e-32 7.50000000e-01] [1.57523697e-01 5.00000000e-01 2.50000000e-01] [3.42476303e-01 5.00000000e-01 7.50000000e-01] [3.81234206e-01 0.00000000e+00 2.50000000e-01] [1.18765794e-01 2.34804435e-32 7.50000000e-01] [6.18765794e-01 5.00000000e-01 2.50000000e-01] [8.81234206e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[10.741645670150074, 5.815277960316592e-32, 4.077547809674186e-15], [0.0, 2.4278726399417114, 2.4267986463502483e-17], [0.0, 1.789129739375839e-17, 3.4534083165636025]]) forces = [[ 0.00000000e+00 -3.77750747e-26 -7.29140845e-09] [-1.69473287e-29 -3.82653796e-26 -7.29140845e-09] [ 0.00000000e+00 3.77750747e-26 7.29140845e-09] [-1.48289126e-29 3.83879559e-26 7.29140845e-09] [ 0.00000000e+00 -5.33005112e-10 -5.32803385e-27] [ 0.00000000e+00 5.33005112e-10 5.32769332e-27] [ 0.00000000e+00 -5.33005112e-10 -5.32769332e-27] [ 8.47366433e-30 5.33005112e-10 5.32769332e-27] [-6.43857314e-09 -1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 -1.01149028e-08 3.32379605e-09] [-6.43857314e-09 1.01149028e-08 3.32379605e-09] [-6.43857314e-09 -1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 1.01149028e-08 -3.32379605e-09] [ 6.43857314e-09 -1.01149028e-08 3.32379605e-09] [-6.43857314e-09 1.01149028e-08 3.32379605e-09] [-1.83432097e-09 -9.93058852e-42 -6.96311505e-25] [ 1.83432097e-09 9.93058852e-42 6.96311505e-25] [ 1.83432097e-09 9.93058852e-42 6.96311505e-25] [-1.83432097e-09 -9.93058852e-42 -6.96311505e-25] [ 1.00706476e-08 5.45201516e-41 3.82283575e-24] [-1.00706476e-08 -5.45201516e-41 -3.82283575e-24] [-1.00706476e-08 -5.45201516e-41 -3.82283575e-24] [ 1.00706476e-08 5.45201516e-41 3.82283575e-24]] stress = [-3.29036215e-10 1.97545009e-10 -1.03822645e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.50618545429178 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oI24_24_bcd_2a, while relaxed is A2B_oI24_74_ach_2e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.