element(s): ['Li', 'Si'] AFLOW prototype label: A22B5_cF432_216_abcd6efg4h_2efg Parameter names: ['a', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.6601', '0.5764152', '0.33281168', '0.17316552', '0.074611616', '0.91775351', '0.82121268', '0.66156407', '0.41665154', '0.33263932', '0.82449718', '0.9222789', '0.074187784', '0.83569487', '0.50026751', '0.84056443', '0.0085759579', '0.91132729', '0.2569841', '0.91242955', '0.75659105'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25 ] [0.75 0.75 0.75 ] [0.5764152 0.5764152 0.5764152 ] [0.33281168 0.33281168 0.33281168] [0.17316552 0.17316552 0.17316552] [0.07461162 0.07461162 0.07461162] [0.91775351 0.91775351 0.91775351] [0.82121268 0.82121268 0.82121268] [0.33263932 0. 0. ] [0.9222789 0.25 0.25 ] [0.33569487 0.33569487 0.50026751] [0.34056443 0.34056443 0.00857596] [0.41132729 0.41132729 0.2569841 ] [0.41242955 0.41242955 0.75659105] [0.66156407 0.66156407 0.66156407] [0.41665154 0.41665154 0.41665154] [0.82449718 0. 0. ] [0.07418778 0.25 0.25 ]] spacegroup = 216 cell = [[18.6601, 0, 0], [0, 18.6601, 0], [0, 0, 18.6601]] ========================================= Step Time Energy fmax BFGS: 0 19:02:45 -3150.525611 9.5111 BFGS: 1 19:02:46 -3161.197906 9.6428 BFGS: 2 19:02:46 -3166.944981 9.7064 BFGS: 3 19:02:47 -3171.419480 9.7511 BFGS: 4 19:02:47 -3175.249066 9.7864 BFGS: 5 19:02:47 -3178.680006 9.8153 BFGS: 6 19:02:48 -3181.838674 9.8400 BFGS: 7 19:02:48 -3184.798944 9.8614 BFGS: 8 19:02:49 -3187.608016 9.8799 BFGS: 9 19:02:49 -3190.298983 9.8973 BFGS: 10 19:02:50 -3192.893968 9.9133 BFGS: 11 19:02:50 -3195.409295 9.9274 BFGS: 12 19:02:51 -3197.857657 9.9404 BFGS: 13 19:02:51 -3200.249206 9.9527 BFGS: 14 19:02:52 -3202.592055 9.9642 BFGS: 15 19:02:52 -3204.892295 9.9748 BFGS: 16 19:02:52 -3207.155164 9.9843 BFGS: 17 19:02:53 -3209.385371 9.9936 BFGS: 18 19:02:53 -3211.586207 10.0025 BFGS: 19 19:02:54 -3213.760825 10.0109 BFGS: 20 19:02:54 -3215.911930 10.0189 BFGS: 21 19:02:55 -3218.041888 10.0271 BFGS: 22 19:02:55 -3220.153041 10.0351 BFGS: 23 19:02:55 -3222.247210 10.0429 BFGS: 24 19:02:56 -3224.326003 10.0497 BFGS: 25 19:02:56 -3226.390586 10.0565 BFGS: 26 19:02:57 -3228.442485 10.0626 BFGS: 27 19:02:57 -3230.482340 10.0684 BFGS: 28 19:02:58 -3232.511131 10.0741 BFGS: 29 19:02:58 -3234.529733 10.0795 BFGS: 30 19:02:58 -3236.539052 10.0849 BFGS: 31 19:02:59 -3238.539995 10.0899 BFGS: 32 19:02:59 -3240.532904 10.0947 BFGS: 33 19:03:00 -3242.518354 10.0994 BFGS: 34 19:03:00 -3244.496865 10.1039 BFGS: 35 19:03:01 -3246.468907 10.1082 BFGS: 36 19:03:01 -3248.434909 10.1123 BFGS: 37 19:03:01 -3250.395357 10.1167 BFGS: 38 19:03:02 -3252.350939 10.1206 BFGS: 39 19:03:02 -3254.301570 10.1242 BFGS: 40 19:03:03 -3256.247543 10.1278 BFGS: 41 19:03:03 -3258.189146 10.1307 BFGS: 42 19:03:04 -3260.127121 10.1344 BFGS: 43 19:03:04 -3262.061521 10.1380 BFGS: 44 19:03:04 -3263.992574 10.1405 BFGS: 45 19:03:05 -3265.920527 10.1434 BFGS: 46 19:03:05 -3267.845442 10.1461 BFGS: 47 19:03:06 -3269.767990 10.1492 BFGS: 48 19:03:06 -3271.687990 10.1517 BFGS: 49 19:03:06 -3273.605353 10.1546 BFGS: 50 19:03:07 -3275.520805 10.1573 BFGS: 51 19:03:07 -3277.434469 10.1594 BFGS: 52 19:03:08 -3279.346074 10.1615 BFGS: 53 19:03:08 -3281.255828 10.1634 BFGS: 54 19:03:09 -3283.164009 10.1657 BFGS: 55 19:03:09 -3285.071005 10.1673 BFGS: 56 19:03:09 -3286.976868 10.1692 BFGS: 57 19:03:10 -3288.882023 10.1711 BFGS: 58 19:03:10 -3290.786445 10.1720 BFGS: 59 19:03:11 -3292.690380 10.1737 BFGS: 60 19:03:11 -3294.593688 10.1748 BFGS: 61 19:03:12 -3296.496545 10.1766 BFGS: 62 19:03:12 -3298.399590 10.1779 BFGS: 63 19:03:13 -3300.302259 10.1787 BFGS: 64 19:03:13 -3302.204161 10.1794 BFGS: 65 19:03:13 -3304.105287 10.1800 BFGS: 66 19:03:14 -3306.005666 10.1809 BFGS: 67 19:03:14 -3307.905309 10.1812 BFGS: 68 19:03:15 -3309.804106 10.1814 BFGS: 69 19:03:15 -3311.702018 10.1816 BFGS: 70 19:03:16 -3313.599000 10.1816 BFGS: 71 19:03:16 -3315.494999 10.1815 BFGS: 72 19:03:17 -3317.389958 10.1813 BFGS: 73 19:03:17 -3319.283926 10.1805 BFGS: 74 19:03:17 -3321.177312 10.1801 BFGS: 75 19:03:18 -3323.069409 10.1796 BFGS: 76 19:03:18 -3324.960190 10.1792 BFGS: 77 19:03:19 -3326.849715 10.1785 BFGS: 78 19:03:19 -3328.737696 10.1781 BFGS: 79 19:03:20 -3330.624115 10.1776 BFGS: 80 19:03:20 -3332.509627 10.1766 BFGS: 81 19:03:21 -3334.393268 10.1754 BFGS: 82 19:03:21 -3336.274919 10.1742 BFGS: 83 19:03:21 -3338.154524 10.1733 BFGS: 84 19:03:22 -3340.031936 10.1718 BFGS: 85 19:03:22 -3341.907129 10.1714 BFGS: 86 19:03:23 -3343.781295 10.1702 BFGS: 87 19:03:23 -3345.652850 10.1684 BFGS: 88 19:03:24 -3347.521817 10.1674 BFGS: 89 19:03:24 -3349.388979 10.1659 BFGS: 90 19:03:24 -3351.253579 10.1643 BFGS: 91 19:03:25 -3353.115193 10.1621 BFGS: 92 19:03:25 -3354.973544 10.1608 BFGS: 93 19:03:26 -3356.828570 10.1589 BFGS: 94 19:03:26 -3358.680266 10.1572 BFGS: 95 19:03:27 -3360.528586 10.1551 BFGS: 96 19:03:27 -3362.373115 10.1525 BFGS: 97 19:03:27 -3364.213660 10.1502 BFGS: 98 19:03:28 -3366.050515 10.1477 BFGS: 99 19:03:28 -3367.883682 10.1448 BFGS: 100 19:03:29 -3369.712499 10.1418 BFGS: 101 19:03:29 -3371.536921 10.1393 BFGS: 102 19:03:30 -3373.356859 10.1366 BFGS: 103 19:03:30 -3375.172398 10.1334 BFGS: 104 19:03:31 -3376.983252 10.1302 BFGS: 105 19:03:31 -3378.789344 10.1269 BFGS: 106 19:03:31 -3380.590602 10.1235 BFGS: 107 19:03:32 -3382.386963 10.1200 BFGS: 108 19:03:32 -3384.178433 10.1168 BFGS: 109 19:03:33 -3385.965066 10.1132 BFGS: 110 19:03:33 -3387.746694 10.1100 BFGS: 111 19:03:34 -3389.523318 10.1063 BFGS: 112 19:03:34 -3391.294829 10.1026 BFGS: 113 19:03:34 -3393.061203 10.0988 BFGS: 114 19:03:35 -3394.822420 10.0950 BFGS: 115 19:03:35 -3396.578468 10.0912 BFGS: 116 19:03:36 -3398.329359 10.0875 BFGS: 117 19:03:36 -3400.075067 10.0836 BFGS: 118 19:03:37 -3401.815601 10.0796 BFGS: 119 19:03:37 -3403.550968 10.0756 BFGS: 120 19:03:38 -3405.281260 10.0725 BFGS: 121 19:03:38 -3407.006473 10.0687 BFGS: 122 19:03:38 -3408.726592 10.0646 BFGS: 123 19:03:39 -3410.441626 10.0605 BFGS: 124 19:03:39 -3412.151603 10.0566 BFGS: 125 19:03:40 -3413.856841 10.0529 BFGS: 126 19:03:40 -3415.557117 10.0492 BFGS: 127 19:03:41 -3417.252269 10.0450 BFGS: 128 19:03:41 -3418.942517 10.0409 BFGS: 129 19:03:41 -3420.627901 10.0367 BFGS: 130 19:03:42 -3422.308466 10.0325 BFGS: 131 19:03:42 -3423.984257 10.0283 BFGS: 132 19:03:43 -3425.655430 10.0244 BFGS: 133 19:03:43 -3427.322006 10.0204 BFGS: 134 19:03:44 -3428.984094 10.0162 BFGS: 135 19:03:44 -3430.641600 10.0120 BFGS: 136 19:03:45 -3432.294632 10.0083 BFGS: 137 19:03:45 -3433.943216 10.0042 BFGS: 138 19:03:45 -3435.587396 10.0000 BFGS: 139 19:03:46 -3437.227249 9.9957 BFGS: 140 19:03:46 -3438.862907 9.9916 BFGS: 141 19:03:47 -3440.494320 9.9874 BFGS: 142 19:03:47 -3442.121545 9.9833 BFGS: 143 19:03:48 -3443.744721 9.9801 BFGS: 144 19:03:48 -3445.363923 9.9760 BFGS: 145 19:03:48 -3446.979111 9.9719 BFGS: 146 19:03:49 -3448.590345 9.9678 BFGS: 147 19:03:49 -3450.197684 9.9637 BFGS: 148 19:03:50 -3451.801187 9.9597 BFGS: 149 19:03:50 -3453.400947 9.9561 BFGS: 150 19:03:51 -3454.997070 9.9525 BFGS: 151 19:03:51 -3456.589666 9.9485 BFGS: 152 19:03:52 -3458.178671 9.9446 BFGS: 153 19:03:52 -3459.764150 9.9411 BFGS: 154 19:03:52 -3461.346198 9.9374 BFGS: 155 19:03:53 -3462.924830 9.9334 BFGS: 156 19:03:53 -3464.500098 9.9295 BFGS: 157 19:03:54 -3466.072223 9.9269 BFGS: 158 19:03:54 -3467.641513 9.9231 BFGS: 159 19:03:55 -3469.207567 9.9192 BFGS: 160 19:03:55 -3470.770446 9.9154 BFGS: 161 19:03:56 -3472.330208 9.9116 BFGS: 162 19:03:56 -3473.886910 9.9078 BFGS: 163 19:03:56 -3475.440608 9.9041 BFGS: 164 19:03:57 -3476.991358 9.9003 BFGS: 165 19:03:57 -3478.539213 9.8966 BFGS: 166 19:03:58 -3480.084227 9.8929 BFGS: 167 19:03:58 -3481.626451 9.8892 BFGS: 168 19:03:59 -3483.165954 9.8861 BFGS: 169 19:03:59 -3484.702986 9.8824 BFGS: 170 19:04:00 -3486.237382 9.8792 BFGS: 171 19:04:00 -3487.769255 9.8756 BFGS: 172 19:04:00 -3489.298578 9.8721 BFGS: 173 19:04:01 -3490.825401 9.8685 BFGS: 174 19:04:01 -3492.349796 9.8655 BFGS: 175 19:04:02 -3493.871806 9.8620 BFGS: 176 19:04:02 -3495.391483 9.8590 BFGS: 177 19:04:03 -3496.908766 9.8560 BFGS: 178 19:04:03 -3498.423821 9.8526 BFGS: 179 19:04:04 -3499.936655 9.8492 BFGS: 180 19:04:04 -3501.447372 9.8463 BFGS: 181 19:04:04 -3502.956003 9.8430 BFGS: 182 19:04:05 -3504.462542 9.8396 BFGS: 183 19:04:05 -3505.967031 9.8363 BFGS: 184 19:04:06 -3507.469535 9.8335 BFGS: 185 19:04:06 -3508.970001 9.8302 BFGS: 186 19:04:07 -3510.468540 9.8270 BFGS: 187 19:04:07 -3511.965190 9.8237 BFGS: 188 19:04:08 -3513.459987 9.8205 BFGS: 189 19:04:08 -3514.952966 9.8173 BFGS: 190 19:04:08 -3516.444165 9.8142 BFGS: 191 19:04:09 -3517.933646 9.8112 BFGS: 192 19:04:09 -3519.421506 9.8088 BFGS: 193 19:04:10 -3520.907752 9.8057 BFGS: 194 19:04:10 -3522.392381 9.8028 BFGS: 195 19:04:11 -3523.875428 9.7998 BFGS: 196 19:04:11 -3525.356896 9.7967 BFGS: 197 19:04:12 -3526.836828 9.7941 BFGS: 198 19:04:12 -3528.315156 9.7911 BFGS: 199 19:04:12 -3529.792024 9.7881 BFGS: 200 19:04:13 -3531.267490 9.7856 BFGS: 201 19:04:13 -3532.741533 9.7826 BFGS: 202 19:04:14 -3534.214186 9.7797 BFGS: 203 19:04:14 -3535.685529 9.7777 BFGS: 204 19:04:15 -3537.155459 9.7748 BFGS: 205 19:04:15 -3538.624134 9.7723 BFGS: 206 19:04:16 -3540.091662 9.7695 BFGS: 207 19:04:16 -3541.557991 9.7671 BFGS: 208 19:04:16 -3543.023231 9.7643 BFGS: 209 19:04:17 -3544.487275 9.7615 BFGS: 210 19:04:17 -3545.950144 9.7587 BFGS: 211 19:04:18 -3547.411864 9.7559 BFGS: 212 19:04:18 -3548.872458 9.7531 BFGS: 213 19:04:19 -3550.331950 9.7503 BFGS: 214 19:04:19 -3551.790367 9.7480 BFGS: 215 19:04:20 -3553.247877 9.7458 BFGS: 216 19:04:20 -3554.704367 9.7430 BFGS: 217 19:04:20 -3556.159854 9.7404 BFGS: 218 19:04:21 -3557.614373 9.7381 BFGS: 219 19:04:21 -3559.067904 9.7355 BFGS: 220 19:04:22 -3560.520495 9.7328 BFGS: 221 19:04:22 -3561.972168 9.7302 BFGS: 222 19:04:23 -3563.422948 9.7275 BFGS: 223 19:04:23 -3564.872861 9.7250 BFGS: 224 19:04:24 -3566.321912 9.7224 BFGS: 225 19:04:24 -3567.770131 9.7198 BFGS: 226 19:04:24 -3569.217591 9.7177 BFGS: 227 19:04:25 -3570.664527 9.7158 BFGS: 228 19:04:25 -3572.110780 9.7138 BFGS: 229 19:04:26 -3573.556394 9.7117 BFGS: 230 19:04:26 -3575.001260 9.7092 BFGS: 231 19:04:27 -3576.445420 9.7066 BFGS: 232 19:04:27 -3577.889079 9.7056 BFGS: 233 19:04:28 -3579.332119 9.7031 BFGS: 234 19:04:28 -3580.774508 9.7006 BFGS: 235 19:04:28 -3582.216259 9.6981 BFGS: 236 19:04:29 -3583.657460 9.6961 BFGS: 237 19:04:29 -3585.098089 9.6939 BFGS: 238 19:04:30 -3586.538153 9.6915 BFGS: 239 19:04:30 -3587.977633 9.6890 BFGS: 240 19:04:31 -3589.416589 9.6869 BFGS: 241 19:04:31 -3590.854936 9.6845 BFGS: 242 19:04:31 -3592.292764 9.6825 BFGS: 243 19:04:32 -3593.730151 9.6806 BFGS: 244 19:04:32 -3595.167038 9.6782 BFGS: 245 19:04:33 -3596.603451 9.6758 BFGS: 246 19:04:33 -3598.039439 9.6739 BFGS: 247 19:04:34 -3599.475128 9.6715 BFGS: 248 19:04:34 -3600.910382 9.6692 BFGS: 249 19:04:35 -3602.345217 9.6669 BFGS: 250 19:04:35 -3603.779648 9.6646 BFGS: 251 19:04:35 -3605.213785 9.6630 BFGS: 252 19:04:36 -3606.647395 9.6607 BFGS: 253 19:04:36 -3608.080652 9.6584 BFGS: 254 19:04:37 -3609.513571 9.6561 BFGS: 255 19:04:37 -3610.946164 9.6538 BFGS: 256 19:04:38 -3612.378443 9.6515 BFGS: 257 19:04:38 -3613.810417 9.6493 BFGS: 258 19:04:39 -3615.242098 9.6470 BFGS: 259 19:04:39 -3616.673495 9.6448 BFGS: 260 19:04:39 -3618.104619 9.6425 BFGS: 261 19:04:40 -3619.535481 9.6403 BFGS: 262 19:04:40 -3620.966091 9.6381 BFGS: 263 19:04:41 -3622.396459 9.6358 BFGS: 264 19:04:41 -3623.826594 9.6336 BFGS: 265 19:04:42 -3625.256583 9.6322 BFGS: 266 19:04:42 -3626.686271 9.6300 BFGS: 267 19:04:42 -3628.115769 9.6278 BFGS: 268 19:04:43 -3629.545084 9.6255 BFGS: 269 19:04:43 -3630.974223 9.6233 BFGS: 270 19:04:44 -3632.403194 9.6211 BFGS: 271 19:04:44 -3633.832037 9.6196 BFGS: 272 19:04:45 -3635.260799 9.6175 BFGS: 273 19:04:45 -3636.689441 9.6157 BFGS: 274 19:04:46 -3638.117936 9.6136 BFGS: 275 19:04:46 -3639.546300 9.6114 BFGS: 276 19:04:46 -3640.974591 9.6097 BFGS: 277 19:04:47 -3642.402744 9.6075 BFGS: 278 19:04:47 -3643.830795 9.6054 BFGS: 279 19:04:48 -3645.258798 9.6037 BFGS: 280 19:04:48 -3646.686741 9.6015 BFGS: 281 19:04:49 -3648.114620 9.6000 BFGS: 282 19:04:49 -3649.542400 9.5979 BFGS: 283 19:04:49 -3650.970107 9.5957 BFGS: 284 19:04:50 -3652.397747 9.5935 BFGS: 285 19:04:50 -3653.825325 9.5914 BFGS: 286 19:04:51 -3655.252844 9.5892 BFGS: 287 19:04:51 -3656.680309 9.5871 BFGS: 288 19:04:52 -3658.107723 9.5849 BFGS: 289 19:04:52 -3659.535091 9.5827 BFGS: 290 19:04:52 -3660.962415 9.5806 BFGS: 291 19:04:53 -3662.389710 9.5786 BFGS: 292 19:04:53 -3663.817020 9.5765 BFGS: 293 19:04:54 -3665.244338 9.5748 BFGS: 294 19:04:54 -3666.671627 9.5728 BFGS: 295 19:04:55 -3668.098879 9.5707 BFGS: 296 19:04:55 -3669.526118 9.5689 BFGS: 297 19:04:56 -3670.953397 9.5668 BFGS: 298 19:04:56 -3672.380646 9.5646 BFGS: 299 19:04:56 -3673.807872 9.5624 BFGS: 300 19:04:57 -3675.235078 9.5602 BFGS: 301 19:04:57 -3676.662270 9.5580 BFGS: 302 19:04:58 -3678.089452 9.5558 BFGS: 303 19:04:58 -3679.516673 9.5549 BFGS: 304 19:04:59 -3680.944048 9.5527 BFGS: 305 19:04:59 -3682.371404 9.5504 BFGS: 306 19:05:00 -3683.798746 9.5482 BFGS: 307 19:05:00 -3685.226103 9.5464 BFGS: 308 19:05:00 -3686.653461 9.5442 BFGS: 309 19:05:01 -3688.080816 9.5420 BFGS: 310 19:05:01 -3689.508172 9.5397 BFGS: 311 19:05:02 -3690.935529 9.5375 BFGS: 312 19:05:02 -3692.362891 9.5352 BFGS: 313 19:05:03 -3693.790309 9.5344 BFGS: 314 19:05:03 -3695.217656 9.5321 BFGS: 315 19:05:04 -3696.645068 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983 19:10:22 -4432.663833 1.5659 BFGS: 984 19:10:22 -4432.760881 1.5682 BFGS: 985 19:10:22 -4432.853762 1.5693 BFGS: 986 19:10:23 -4432.942552 1.5699 BFGS: 987 19:10:23 -4433.027401 1.5698 BFGS: 988 19:10:24 -4433.108410 1.5696 BFGS: 989 19:10:24 -4433.185676 1.5680 BFGS: 990 19:10:25 -4433.259314 1.5653 BFGS: 991 19:10:25 -4433.329546 1.5751 BFGS: 992 19:10:26 -4433.396458 1.6017 BFGS: 993 19:10:26 -4433.460274 1.6263 BFGS: 994 19:10:27 -4433.521287 1.6504 BFGS: 995 19:10:27 -4433.579819 1.6738 BFGS: 996 19:10:28 -4433.636089 1.6953 BFGS: 997 19:10:28 -4433.690374 1.7156 BFGS: 998 19:10:29 -4433.743097 1.7327 BFGS: 999 19:10:29 -4433.794696 1.7504 BFGS: 1000 19:10:29 -4433.845699 1.7654 BFGS: 1001 19:10:30 -4433.896796 1.7785 BFGS: 1002 19:10:30 -4433.948504 1.7887 BFGS: 1003 19:10:31 -4434.001743 1.7963 BFGS: 1004 19:10:31 -4434.057346 1.7994 BFGS: 1005 19:10:32 -4434.116469 1.7987 BFGS: 1006 19:10:32 -4434.180207 1.7924 BFGS: 1007 19:10:33 -4434.250029 1.7804 BFGS: 1008 19:10:33 -4434.327853 1.7602 BFGS: 1009 19:10:33 -4434.416163 1.7309 BFGS: 1010 19:10:34 -4434.517576 1.6872 BFGS: 1011 19:10:34 -4434.637496 1.6270 BFGS: 1012 19:10:35 -4434.784501 1.5351 BFGS: 1013 19:10:35 -4434.976707 1.3869 BFGS: 1014 19:10:36 -4435.271701 1.0297 BFGS: 1015 19:10:36 -4435.438038 0.7685 BFGS: 1016 19:10:37 -4435.512184 0.6742 BFGS: 1017 19:10:37 -4435.573338 0.6194 BFGS: 1018 19:10:38 -4435.627190 0.5732 BFGS: 1019 19:10:38 -4435.674600 0.5373 BFGS: 1020 19:10:39 -4435.715959 0.5009 BFGS: 1021 19:10:39 -4435.751198 0.4700 BFGS: 1022 19:10:39 -4435.780485 0.4339 BFGS: 1023 19:10:40 -4435.803762 0.4013 BFGS: 1024 19:10:40 -4435.821248 0.3641 BFGS: 1025 19:10:41 -4435.832869 0.3295 BFGS: 1026 19:10:41 -4435.839038 0.2851 BFGS: 1027 19:10:42 -4435.841289 0.2698 BFGS: 1028 19:10:42 -4435.847577 0.2202 BFGS: 1029 19:10:43 -4435.859379 0.1520 BFGS: 1030 19:10:43 -4435.876115 0.0879 BFGS: 1031 19:10:44 -4435.887136 0.0498 BFGS: 1032 19:10:44 -4435.891935 0.0215 BFGS: 1033 19:10:45 -4435.892507 0.0066 BFGS: 1034 19:10:45 -4435.892532 0.0017 BFGS: 1035 19:10:46 -4435.892534 0.0009 BFGS: 1036 19:10:46 -4435.892534 0.0004 BFGS: 1037 19:10:47 -4435.892534 0.0001 BFGS: 1038 19:10:47 -4435.892534 0.0000 BFGS: 1039 19:10:48 -4435.892534 0.0000 BFGS: 1040 19:10:48 -4435.892534 0.0000 BFGS: 1041 19:10:49 -4435.892534 0.0000 BFGS: 1042 19:10:49 -4435.892534 0.0000 BFGS: 1043 19:10:50 -4435.892534 0.0000 BFGS: 1044 19:10:50 -4435.892534 0.0000 BFGS: 1045 19:10:51 -4435.892534 0.0000 BFGS: 1046 19:10:51 -4435.892534 0.0000 BFGS: 1047 19:10:52 -4435.892534 0.0000 BFGS: 1048 19:10:52 -4435.892534 0.0000 BFGS: 1049 19:10:53 -4435.892534 0.0000 BFGS: 1050 19:10:53 -4435.892534 0.0000 BFGS: 1051 19:10:54 -4435.892534 0.0000 BFGS: 1052 19:10:54 -4435.892534 0.0000 BFGS: 1053 19:10:55 -4435.892534 0.0000 BFGS: 1054 19:10:55 -4435.892534 0.0000 BFGS: 1055 19:10:56 -4435.892534 0.0000 BFGS: 1056 19:10:57 -4435.892534 0.0000 BFGS: 1057 19:10:57 -4435.892534 0.0000 BFGS: 1058 19:10:57 -4435.892534 0.0000 BFGS: 1059 19:10:58 -4435.892534 0.0000 BFGS: 1060 19:10:58 -4435.892534 0.0000 BFGS: 1061 19:10:59 -4435.892534 0.0000 Minimization converged after 1061 steps. Maximum force component: 7.99941335146936e-09 eV/Angstrom Maximum stress component: 1.3687422393194594e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.27652005e-33 1.00497180e-32 8.25117929e-33] [1.00893079e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.23869629e-33 5.00000000e-01] ... [4.13241145e-01 7.50000000e-01 7.50000000e-01] [4.13241145e-01 2.50000000e-01 2.50000000e-01] [5.86758855e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[16.492215855974614, 2.477178674249894e-32, -1.333016439110486e-32], [3.204341486703223e-32, 16.492215855974614, -2.371020873744073e-19], [1.332979635720245e-32, -2.371020873744154e-19, 16.492215855974614]]) forces = [[ 2.16834405e-30 3.25691569e-63 -1.75260759e-63] [ 2.16834405e-30 2.16834405e-30 1.08417203e-30] [ 8.76279602e-64 -1.55867139e-50 1.08417203e-30] ... [ 2.01734095e-09 4.33668811e-30 3.25251608e-30] [ 2.01734095e-09 -2.16834405e-30 9.75754825e-30] [-2.01734095e-09 7.04711818e-30 1.97183787e-29]] stress = [-1.36874224e-12 -1.36874224e-12 -1.36874224e-12 -9.01397452e-34 3.89433209e-62 -8.42633922e-61] energy per atom = -10.268269755738585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0