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 14:04:35 -3150.525611 9.5111 BFGS: 1 14:04:40 -3161.197906 9.6428 BFGS: 2 14:04:44 -3166.944981 9.7064 BFGS: 3 14:04:46 -3171.419480 9.7511 BFGS: 4 14:04:49 -3175.249066 9.7864 BFGS: 5 14:04:52 -3178.680006 9.8153 BFGS: 6 14:04:55 -3181.838674 9.8400 BFGS: 7 14:04:59 -3184.798944 9.8614 BFGS: 8 14:05:02 -3187.608016 9.8799 BFGS: 9 14:05:05 -3190.298983 9.8973 BFGS: 10 14:05:09 -3192.893968 9.9133 BFGS: 11 14:05:11 -3195.409295 9.9274 BFGS: 12 14:05:14 -3197.857657 9.9404 BFGS: 13 14:05:16 -3200.249206 9.9527 BFGS: 14 14:05:20 -3202.592055 9.9642 BFGS: 15 14:05:23 -3204.892295 9.9748 BFGS: 16 14:05:26 -3207.155164 9.9843 BFGS: 17 14:05:28 -3209.385371 9.9936 BFGS: 18 14:05:33 -3211.586207 10.0025 BFGS: 19 14:05:36 -3213.760825 10.0109 BFGS: 20 14:05:42 -3215.911930 10.0189 BFGS: 21 14:05:46 -3218.041888 10.0271 BFGS: 22 14:05:49 -3220.153041 10.0351 BFGS: 23 14:05:51 -3222.247210 10.0429 BFGS: 24 14:05:54 -3224.326003 10.0497 BFGS: 25 14:05:56 -3226.390586 10.0565 BFGS: 26 14:05:58 -3228.442485 10.0626 BFGS: 27 14:06:00 -3230.482340 10.0684 BFGS: 28 14:06:02 -3232.511131 10.0741 BFGS: 29 14:06:05 -3234.529733 10.0795 BFGS: 30 14:06:09 -3236.539052 10.0849 BFGS: 31 14:06:12 -3238.539995 10.0899 BFGS: 32 14:06:14 -3240.532904 10.0947 BFGS: 33 14:06:17 -3242.518354 10.0994 BFGS: 34 14:06:20 -3244.496865 10.1039 BFGS: 35 14:06:22 -3246.468907 10.1082 BFGS: 36 14:06:24 -3248.434909 10.1123 BFGS: 37 14:06:26 -3250.395357 10.1167 BFGS: 38 14:06:29 -3252.350939 10.1206 BFGS: 39 14:06:32 -3254.301570 10.1242 BFGS: 40 14:06:35 -3256.247543 10.1278 BFGS: 41 14:06:39 -3258.189146 10.1307 BFGS: 42 14:06:42 -3260.127121 10.1344 BFGS: 43 14:06:44 -3262.061521 10.1380 BFGS: 44 14:06:46 -3263.992574 10.1405 BFGS: 45 14:06:49 -3265.920527 10.1434 BFGS: 46 14:06:52 -3267.845442 10.1461 BFGS: 47 14:06:54 -3269.767990 10.1492 BFGS: 48 14:06:57 -3271.687990 10.1517 BFGS: 49 14:06:59 -3273.605353 10.1546 BFGS: 50 14:07:01 -3275.520805 10.1573 BFGS: 51 14:07:04 -3277.434469 10.1594 BFGS: 52 14:07:07 -3279.346074 10.1615 BFGS: 53 14:07:09 -3281.255828 10.1634 BFGS: 54 14:07:12 -3283.164009 10.1657 BFGS: 55 14:07:14 -3285.071005 10.1673 BFGS: 56 14:07:17 -3286.976868 10.1692 BFGS: 57 14:07:19 -3288.882023 10.1711 BFGS: 58 14:07:23 -3290.786445 10.1720 BFGS: 59 14:07:25 -3292.690380 10.1737 BFGS: 60 14:07:29 -3294.593688 10.1748 BFGS: 61 14:07:31 -3296.496545 10.1766 BFGS: 62 14:07:34 -3298.399590 10.1779 BFGS: 63 14:07:38 -3300.302259 10.1787 BFGS: 64 14:07:41 -3302.204161 10.1794 BFGS: 65 14:07:43 -3304.105287 10.1800 BFGS: 66 14:07:44 -3306.005666 10.1809 BFGS: 67 14:07:46 -3307.905309 10.1812 BFGS: 68 14:07:48 -3309.804106 10.1814 BFGS: 69 14:07:52 -3311.702018 10.1816 BFGS: 70 14:07:54 -3313.599000 10.1816 BFGS: 71 14:07:57 -3315.494999 10.1815 BFGS: 72 14:07:59 -3317.389958 10.1813 BFGS: 73 14:08:01 -3319.283926 10.1805 BFGS: 74 14:08:04 -3321.177312 10.1801 BFGS: 75 14:08:06 -3323.069409 10.1796 BFGS: 76 14:08:08 -3324.960190 10.1792 BFGS: 77 14:08:10 -3326.849715 10.1785 BFGS: 78 14:08:13 -3328.737696 10.1781 BFGS: 79 14:08:16 -3330.624115 10.1776 BFGS: 80 14:08:18 -3332.509627 10.1766 BFGS: 81 14:08:20 -3334.393268 10.1754 BFGS: 82 14:08:24 -3336.274919 10.1742 BFGS: 83 14:08:26 -3338.154524 10.1733 BFGS: 84 14:08:29 -3340.031936 10.1718 BFGS: 85 14:08:31 -3341.907129 10.1714 BFGS: 86 14:08:33 -3343.781295 10.1702 BFGS: 87 14:08:36 -3345.652850 10.1684 BFGS: 88 14:08:38 -3347.521817 10.1674 BFGS: 89 14:08:40 -3349.388979 10.1659 BFGS: 90 14:08:42 -3351.253579 10.1643 BFGS: 91 14:08:44 -3353.115193 10.1621 BFGS: 92 14:08:46 -3354.973544 10.1608 BFGS: 93 14:08:47 -3356.828570 10.1589 BFGS: 94 14:08:48 -3358.680266 10.1572 BFGS: 95 14:08:50 -3360.528586 10.1551 BFGS: 96 14:08:52 -3362.373115 10.1525 BFGS: 97 14:08:55 -3364.213660 10.1502 BFGS: 98 14:08:57 -3366.050515 10.1477 BFGS: 99 14:09:00 -3367.883682 10.1448 BFGS: 100 14:09:02 -3369.712499 10.1418 BFGS: 101 14:09:05 -3371.536921 10.1393 BFGS: 102 14:09:08 -3373.356859 10.1366 BFGS: 103 14:09:12 -3375.172398 10.1334 BFGS: 104 14:09:16 -3376.983252 10.1302 BFGS: 105 14:09:19 -3378.789344 10.1269 BFGS: 106 14:09:21 -3380.590602 10.1235 BFGS: 107 14:09:23 -3382.386963 10.1200 BFGS: 108 14:09:25 -3384.178433 10.1168 BFGS: 109 14:09:28 -3385.965066 10.1132 BFGS: 110 14:09:30 -3387.746694 10.1100 BFGS: 111 14:09:32 -3389.523318 10.1063 BFGS: 112 14:09:35 -3391.294829 10.1026 BFGS: 113 14:09:36 -3393.061203 10.0988 BFGS: 114 14:09:38 -3394.822420 10.0950 BFGS: 115 14:09:41 -3396.578468 10.0912 BFGS: 116 14:09:44 -3398.329359 10.0875 BFGS: 117 14:09:47 -3400.075067 10.0836 BFGS: 118 14:09:50 -3401.815601 10.0796 BFGS: 119 14:09:52 -3403.550968 10.0756 BFGS: 120 14:09:55 -3405.281260 10.0725 BFGS: 121 14:09:58 -3407.006473 10.0687 BFGS: 122 14:10:01 -3408.726592 10.0646 BFGS: 123 14:10:04 -3410.441626 10.0605 BFGS: 124 14:10:07 -3412.151603 10.0566 BFGS: 125 14:10:09 -3413.856841 10.0529 BFGS: 126 14:10:11 -3415.557117 10.0492 BFGS: 127 14:10:14 -3417.252269 10.0450 BFGS: 128 14:10:18 -3418.942517 10.0409 BFGS: 129 14:10:20 -3420.627901 10.0367 BFGS: 130 14:10:22 -3422.308466 10.0325 BFGS: 131 14:10:24 -3423.984257 10.0283 BFGS: 132 14:10:27 -3425.655430 10.0244 BFGS: 133 14:10:30 -3427.322006 10.0204 BFGS: 134 14:10:32 -3428.984094 10.0162 BFGS: 135 14:10:35 -3430.641600 10.0120 BFGS: 136 14:10:36 -3432.294632 10.0083 BFGS: 137 14:10:38 -3433.943216 10.0042 BFGS: 138 14:10:40 -3435.587396 10.0000 BFGS: 139 14:10:42 -3437.227249 9.9957 BFGS: 140 14:10:45 -3438.862907 9.9916 BFGS: 141 14:10:47 -3440.494320 9.9874 BFGS: 142 14:10:48 -3442.121545 9.9833 BFGS: 143 14:10:50 -3443.744721 9.9801 BFGS: 144 14:10:53 -3445.363923 9.9760 BFGS: 145 14:10:56 -3446.979111 9.9719 BFGS: 146 14:10:58 -3448.590345 9.9678 BFGS: 147 14:11:00 -3450.197684 9.9637 BFGS: 148 14:11:02 -3451.801187 9.9597 BFGS: 149 14:11:04 -3453.400947 9.9561 BFGS: 150 14:11:07 -3454.997070 9.9525 BFGS: 151 14:11:10 -3456.589666 9.9485 BFGS: 152 14:11:13 -3458.178671 9.9446 BFGS: 153 14:11:16 -3459.764150 9.9411 BFGS: 154 14:11:17 -3461.346198 9.9374 BFGS: 155 14:11:20 -3462.924830 9.9334 BFGS: 156 14:11:23 -3464.500098 9.9295 BFGS: 157 14:11:28 -3466.072223 9.9269 BFGS: 158 14:11:31 -3467.641513 9.9231 BFGS: 159 14:11:34 -3469.207567 9.9192 BFGS: 160 14:11:37 -3470.770446 9.9154 BFGS: 161 14:11:40 -3472.330208 9.9116 BFGS: 162 14:11:43 -3473.886910 9.9078 BFGS: 163 14:11:46 -3475.440608 9.9041 BFGS: 164 14:11:49 -3476.991358 9.9003 BFGS: 165 14:11:51 -3478.539213 9.8966 BFGS: 166 14:11:53 -3480.084227 9.8929 BFGS: 167 14:11:55 -3481.626451 9.8892 BFGS: 168 14:11:57 -3483.165954 9.8861 BFGS: 169 14:12:01 -3484.702986 9.8824 BFGS: 170 14:12:04 -3486.237382 9.8792 BFGS: 171 14:12:05 -3487.769255 9.8756 BFGS: 172 14:12:07 -3489.298578 9.8721 BFGS: 173 14:12:09 -3490.825401 9.8685 BFGS: 174 14:12:12 -3492.349796 9.8655 BFGS: 175 14:12:15 -3493.871806 9.8620 BFGS: 176 14:12:17 -3495.391483 9.8590 BFGS: 177 14:12:19 -3496.908766 9.8560 BFGS: 178 14:12:22 -3498.423821 9.8526 BFGS: 179 14:12:24 -3499.936655 9.8492 BFGS: 180 14:12:26 -3501.447372 9.8463 BFGS: 181 14:12:28 -3502.956003 9.8430 BFGS: 182 14:12:30 -3504.462542 9.8396 BFGS: 183 14:12:32 -3505.967031 9.8363 BFGS: 184 14:12:34 -3507.469535 9.8335 BFGS: 185 14:12:36 -3508.970001 9.8302 BFGS: 186 14:12:39 -3510.468540 9.8270 BFGS: 187 14:12:43 -3511.965190 9.8237 BFGS: 188 14:12:46 -3513.459987 9.8205 BFGS: 189 14:12:51 -3514.952966 9.8173 BFGS: 190 14:12:55 -3516.444165 9.8142 BFGS: 191 14:12:58 -3517.933646 9.8112 BFGS: 192 14:13:01 -3519.421506 9.8088 BFGS: 193 14:13:04 -3520.907752 9.8057 BFGS: 194 14:13:06 -3522.392381 9.8028 BFGS: 195 14:13:09 -3523.875428 9.7998 BFGS: 196 14:13:11 -3525.356896 9.7967 BFGS: 197 14:13:13 -3526.836828 9.7941 BFGS: 198 14:13:15 -3528.315156 9.7911 BFGS: 199 14:13:17 -3529.792024 9.7881 BFGS: 200 14:13:20 -3531.267490 9.7856 BFGS: 201 14:13:22 -3532.741533 9.7826 BFGS: 202 14:13:25 -3534.214186 9.7797 BFGS: 203 14:13:27 -3535.685529 9.7777 BFGS: 204 14:13:30 -3537.155459 9.7748 BFGS: 205 14:13:32 -3538.624134 9.7723 BFGS: 206 14:13:34 -3540.091662 9.7695 BFGS: 207 14:13:36 -3541.557991 9.7671 BFGS: 208 14:13:38 -3543.023231 9.7643 BFGS: 209 14:13:41 -3544.487275 9.7615 BFGS: 210 14:13:44 -3545.950144 9.7587 BFGS: 211 14:13:47 -3547.411864 9.7559 BFGS: 212 14:13:48 -3548.872458 9.7531 BFGS: 213 14:13:49 -3550.331950 9.7503 BFGS: 214 14:13:52 -3551.790367 9.7480 BFGS: 215 14:13:54 -3553.247877 9.7458 BFGS: 216 14:13:56 -3554.704367 9.7430 BFGS: 217 14:13:59 -3556.159854 9.7404 BFGS: 218 14:14:01 -3557.614373 9.7381 BFGS: 219 14:14:03 -3559.067904 9.7355 BFGS: 220 14:14:06 -3560.520495 9.7328 BFGS: 221 14:14:08 -3561.972168 9.7302 BFGS: 222 14:14:10 -3563.422948 9.7275 BFGS: 223 14:14:14 -3564.872861 9.7250 BFGS: 224 14:14:17 -3566.321912 9.7224 BFGS: 225 14:14:20 -3567.770131 9.7198 BFGS: 226 14:14:23 -3569.217591 9.7177 BFGS: 227 14:14:25 -3570.664527 9.7158 BFGS: 228 14:14:27 -3572.110780 9.7138 BFGS: 229 14:14:30 -3573.556394 9.7117 BFGS: 230 14:14:31 -3575.001260 9.7092 BFGS: 231 14:14:35 -3576.445420 9.7066 BFGS: 232 14:14:37 -3577.889079 9.7056 BFGS: 233 14:14:40 -3579.332119 9.7031 BFGS: 234 14:14:43 -3580.774508 9.7006 BFGS: 235 14:14:45 -3582.216259 9.6981 BFGS: 236 14:14:49 -3583.657460 9.6961 BFGS: 237 14:14:52 -3585.098089 9.6939 BFGS: 238 14:14:55 -3586.538153 9.6915 BFGS: 239 14:14:56 -3587.977633 9.6890 BFGS: 240 14:14:58 -3589.416589 9.6869 BFGS: 241 14:15:00 -3590.854936 9.6845 BFGS: 242 14:15:01 -3592.292764 9.6825 BFGS: 243 14:15:03 -3593.730151 9.6806 BFGS: 244 14:15:05 -3595.167038 9.6782 BFGS: 245 14:15:07 -3596.603451 9.6758 BFGS: 246 14:15:09 -3598.039439 9.6739 BFGS: 247 14:15:11 -3599.475128 9.6715 BFGS: 248 14:15:13 -3600.910382 9.6692 BFGS: 249 14:15:16 -3602.345217 9.6669 BFGS: 250 14:15:19 -3603.779648 9.6646 BFGS: 251 14:15:21 -3605.213785 9.6630 BFGS: 252 14:15:24 -3606.647395 9.6607 BFGS: 253 14:15:27 -3608.080652 9.6584 BFGS: 254 14:15:29 -3609.513571 9.6561 BFGS: 255 14:15:31 -3610.946164 9.6538 BFGS: 256 14:15:33 -3612.378443 9.6515 BFGS: 257 14:15:35 -3613.810417 9.6493 BFGS: 258 14:15:37 -3615.242098 9.6470 BFGS: 259 14:15:39 -3616.673495 9.6448 BFGS: 260 14:15:42 -3618.104619 9.6425 BFGS: 261 14:15:45 -3619.535481 9.6403 BFGS: 262 14:15:48 -3620.966091 9.6381 BFGS: 263 14:15:51 -3622.396459 9.6358 BFGS: 264 14:15:54 -3623.826594 9.6336 BFGS: 265 14:15:56 -3625.256583 9.6322 BFGS: 266 14:15:58 -3626.686271 9.6300 BFGS: 267 14:16:00 -3628.115769 9.6278 BFGS: 268 14:16:02 -3629.545084 9.6255 BFGS: 269 14:16:05 -3630.974223 9.6233 BFGS: 270 14:16:08 -3632.403194 9.6211 BFGS: 271 14:16:11 -3633.832037 9.6196 BFGS: 272 14:16:14 -3635.260799 9.6175 BFGS: 273 14:16:16 -3636.689441 9.6157 BFGS: 274 14:16:18 -3638.117936 9.6136 BFGS: 275 14:16:20 -3639.546300 9.6114 BFGS: 276 14:16:24 -3640.974591 9.6097 BFGS: 277 14:16:26 -3642.402744 9.6075 BFGS: 278 14:16:29 -3643.830795 9.6054 BFGS: 279 14:16:31 -3645.258798 9.6037 BFGS: 280 14:16:33 -3646.686741 9.6015 BFGS: 281 14:16:35 -3648.114620 9.6000 BFGS: 282 14:16:37 -3649.542400 9.5979 BFGS: 283 14:16:39 -3650.970107 9.5957 BFGS: 284 14:16:41 -3652.397747 9.5935 BFGS: 285 14:16:43 -3653.825325 9.5914 BFGS: 286 14:16:45 -3655.252844 9.5892 BFGS: 287 14:16:47 -3656.680309 9.5871 BFGS: 288 14:16:49 -3658.107723 9.5849 BFGS: 289 14:16:51 -3659.535091 9.5827 BFGS: 290 14:16:52 -3660.962415 9.5806 BFGS: 291 14:16:54 -3662.389710 9.5786 BFGS: 292 14:16:55 -3663.817020 9.5765 BFGS: 293 14:16:58 -3665.244338 9.5748 BFGS: 294 14:17:01 -3666.671627 9.5728 BFGS: 295 14:17:03 -3668.098879 9.5707 BFGS: 296 14:17:05 -3669.526118 9.5689 BFGS: 297 14:17:07 -3670.953397 9.5668 BFGS: 298 14:17:09 -3672.380646 9.5646 BFGS: 299 14:17:12 -3673.807872 9.5624 BFGS: 300 14:17:16 -3675.235078 9.5602 BFGS: 301 14:17:19 -3676.662270 9.5580 BFGS: 302 14:17:21 -3678.089452 9.5558 BFGS: 303 14:17:23 -3679.516673 9.5549 BFGS: 304 14:17:25 -3680.944048 9.5527 BFGS: 305 14:17:27 -3682.371404 9.5504 BFGS: 306 14:17:29 -3683.798746 9.5482 BFGS: 307 14:17:31 -3685.226103 9.5464 BFGS: 308 14:17:34 -3686.653461 9.5442 BFGS: 309 14:17:37 -3688.080816 9.5420 BFGS: 310 14:17:39 -3689.508172 9.5397 BFGS: 311 14:17:42 -3690.935529 9.5375 BFGS: 312 14:17:45 -3692.362891 9.5352 BFGS: 313 14:17:48 -3693.790309 9.5344 BFGS: 314 14:17:51 -3695.217656 9.5321 BFGS: 315 14:17:53 -3696.645068 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983 14:28:48 -4432.663833 1.5659 BFGS: 984 14:28:49 -4432.760881 1.5682 BFGS: 985 14:28:49 -4432.853762 1.5693 BFGS: 986 14:28:50 -4432.942552 1.5699 BFGS: 987 14:28:51 -4433.027401 1.5698 BFGS: 988 14:28:51 -4433.108410 1.5696 BFGS: 989 14:28:52 -4433.185676 1.5680 BFGS: 990 14:28:53 -4433.259314 1.5653 BFGS: 991 14:28:53 -4433.329546 1.5751 BFGS: 992 14:28:54 -4433.396458 1.6017 BFGS: 993 14:28:55 -4433.460274 1.6263 BFGS: 994 14:28:56 -4433.521287 1.6504 BFGS: 995 14:28:57 -4433.579819 1.6738 BFGS: 996 14:28:58 -4433.636089 1.6953 BFGS: 997 14:28:58 -4433.690374 1.7156 BFGS: 998 14:28:59 -4433.743097 1.7327 BFGS: 999 14:29:00 -4433.794696 1.7504 BFGS: 1000 14:29:01 -4433.845699 1.7654 BFGS: 1001 14:29:02 -4433.896796 1.7785 BFGS: 1002 14:29:03 -4433.948504 1.7887 BFGS: 1003 14:29:04 -4434.001743 1.7963 BFGS: 1004 14:29:05 -4434.057346 1.7994 BFGS: 1005 14:29:06 -4434.116469 1.7987 BFGS: 1006 14:29:06 -4434.180207 1.7924 BFGS: 1007 14:29:07 -4434.250029 1.7804 BFGS: 1008 14:29:08 -4434.327853 1.7602 BFGS: 1009 14:29:09 -4434.416163 1.7309 BFGS: 1010 14:29:10 -4434.517576 1.6872 BFGS: 1011 14:29:10 -4434.637496 1.6270 BFGS: 1012 14:29:11 -4434.784501 1.5351 BFGS: 1013 14:29:12 -4434.976707 1.3869 BFGS: 1014 14:29:13 -4435.271701 1.0297 BFGS: 1015 14:29:13 -4435.438038 0.7685 BFGS: 1016 14:29:15 -4435.512184 0.6742 BFGS: 1017 14:29:16 -4435.573338 0.6194 BFGS: 1018 14:29:17 -4435.627190 0.5732 BFGS: 1019 14:29:18 -4435.674600 0.5373 BFGS: 1020 14:29:19 -4435.715959 0.5009 BFGS: 1021 14:29:20 -4435.751198 0.4700 BFGS: 1022 14:29:21 -4435.780485 0.4339 BFGS: 1023 14:29:22 -4435.803762 0.4013 BFGS: 1024 14:29:23 -4435.821248 0.3641 BFGS: 1025 14:29:23 -4435.832869 0.3295 BFGS: 1026 14:29:24 -4435.839038 0.2851 BFGS: 1027 14:29:25 -4435.841289 0.2698 BFGS: 1028 14:29:26 -4435.847577 0.2202 BFGS: 1029 14:29:26 -4435.859379 0.1520 BFGS: 1030 14:29:27 -4435.876115 0.0879 BFGS: 1031 14:29:28 -4435.887136 0.0498 BFGS: 1032 14:29:29 -4435.891935 0.0215 BFGS: 1033 14:29:29 -4435.892507 0.0066 BFGS: 1034 14:29:30 -4435.892532 0.0017 BFGS: 1035 14:29:31 -4435.892534 0.0009 BFGS: 1036 14:29:32 -4435.892534 0.0004 BFGS: 1037 14:29:33 -4435.892534 0.0001 BFGS: 1038 14:29:34 -4435.892534 0.0000 BFGS: 1039 14:29:35 -4435.892534 0.0000 BFGS: 1040 14:29:36 -4435.892534 0.0000 BFGS: 1041 14:29:37 -4435.892534 0.0000 BFGS: 1042 14:29:38 -4435.892534 0.0000 BFGS: 1043 14:29:38 -4435.892534 0.0000 BFGS: 1044 14:29:39 -4435.892534 0.0000 BFGS: 1045 14:29:39 -4435.892534 0.0000 BFGS: 1046 14:29:40 -4435.892534 0.0000 BFGS: 1047 14:29:41 -4435.892534 0.0000 BFGS: 1048 14:29:42 -4435.892534 0.0000 BFGS: 1049 14:29:43 -4435.892534 0.0000 BFGS: 1050 14:29:43 -4435.892534 0.0000 BFGS: 1051 14:29:44 -4435.892534 0.0000 BFGS: 1052 14:29:45 -4435.892534 0.0000 BFGS: 1053 14:29:46 -4435.892534 0.0000 BFGS: 1054 14:29:47 -4435.892534 0.0000 BFGS: 1055 14:29:47 -4435.892534 0.0000 BFGS: 1056 14:29:48 -4435.892534 0.0000 BFGS: 1057 14:29:49 -4435.892534 0.0000 BFGS: 1058 14:29:49 -4435.892534 0.0000 BFGS: 1059 14:29:50 -4435.892534 0.0000 BFGS: 1060 14:29:51 -4435.892534 0.0000 BFGS: 1061 14:29:52 -4435.892534 0.0000 Minimization converged after 1061 steps. Maximum force component: 7.999488795391058e-09 eV/Angstrom Maximum stress component: 1.373805042951163e-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 = [[6.79957539e-34 3.42671107e-33 7.30271989e-34] [3.39873997e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.57962978e-34 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([[16.49221585597461, -2.8708271187614604e-32, 1.119132878413171e-33], [1.8175300182726398e-33, 16.49221585597461, -5.940594713346393e-20], [-1.1442914651794361e-33, -5.940594713347196e-20, 16.49221585597461]]) forces = [[ 2.16834405e-30 -2.16834405e-30 3.25251608e-30] [ 4.33668811e-30 4.33668811e-30 4.33668811e-30] [ 4.33668811e-30 3.25251608e-30 -6.50503216e-30] ... [ 2.01730631e-09 1.40942364e-29 -1.43110708e-28] [ 2.01730631e-09 -1.73467524e-29 1.45279052e-28] [-2.01730631e-09 8.34812461e-29 2.82426813e-28]] stress = [-1.37380504e-12 -1.37380504e-12 -1.37380504e-12 1.90302449e-31 1.44241464e-61 7.52860450e-63] energy per atom = -10.268269755738626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0