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 05:14:23 -3150.525611 9.511130 BFGS: 1 05:14:25 -3161.197906 9.642825 BFGS: 2 05:14:28 -3166.944981 9.706388 BFGS: 3 05:14:30 -3171.419480 9.751142 BFGS: 4 05:14:32 -3175.249066 9.786389 BFGS: 5 05:14:34 -3178.680006 9.815348 BFGS: 6 05:14:36 -3181.838674 9.839956 BFGS: 7 05:14:39 -3184.798944 9.861367 BFGS: 8 05:14:41 -3187.608016 9.879868 BFGS: 9 05:14:43 -3190.298983 9.897349 BFGS: 10 05:14:45 -3192.893968 9.913253 BFGS: 11 05:14:48 -3195.409295 9.927380 BFGS: 12 05:14:50 -3197.857657 9.940405 BFGS: 13 05:14:52 -3200.249206 9.952715 BFGS: 14 05:14:54 -3202.592055 9.964220 BFGS: 15 05:14:56 -3204.892295 9.974779 BFGS: 16 05:14:59 -3207.155164 9.984252 BFGS: 17 05:15:01 -3209.385371 9.993626 BFGS: 18 05:15:03 -3211.586207 10.002495 BFGS: 19 05:15:05 -3213.760825 10.010909 BFGS: 20 05:15:08 -3215.911930 10.018910 BFGS: 21 05:15:10 -3218.041888 10.027104 BFGS: 22 05:15:12 -3220.153041 10.035059 BFGS: 23 05:15:14 -3222.247210 10.042912 BFGS: 24 05:15:16 -3224.326003 10.049659 BFGS: 25 05:15:18 -3226.390586 10.056476 BFGS: 26 05:15:20 -3228.442485 10.062575 BFGS: 27 05:15:22 -3230.482340 10.068434 BFGS: 28 05:15:24 -3232.511131 10.074065 BFGS: 29 05:15:26 -3234.529733 10.079480 BFGS: 30 05:15:28 -3236.539052 10.084918 BFGS: 31 05:15:30 -3238.539995 10.089927 BFGS: 32 05:15:33 -3240.532904 10.094750 BFGS: 33 05:15:35 -3242.518354 10.099391 BFGS: 34 05:15:37 -3244.496865 10.103858 BFGS: 35 05:15:39 -3246.468907 10.108158 BFGS: 36 05:15:41 -3248.434909 10.112294 BFGS: 37 05:15:43 -3250.395357 10.116729 BFGS: 38 05:15:46 -3252.350939 10.120555 BFGS: 39 05:15:48 -3254.301570 10.124231 BFGS: 40 05:15:51 -3256.247543 10.127762 BFGS: 41 05:15:53 -3258.189146 10.130695 BFGS: 42 05:15:55 -3260.127121 10.134409 BFGS: 43 05:15:57 -3262.061521 10.137996 BFGS: 44 05:15:59 -3263.992574 10.140533 BFGS: 45 05:16:02 -3265.920527 10.143400 BFGS: 46 05:16:04 -3267.845442 10.146141 BFGS: 47 05:16:06 -3269.767990 10.149220 BFGS: 48 05:16:09 -3271.687990 10.151717 BFGS: 49 05:16:11 -3273.605353 10.154552 BFGS: 50 05:16:13 -3275.520805 10.157275 BFGS: 51 05:16:16 -3277.434469 10.159425 BFGS: 52 05:16:18 -3279.346074 10.161461 BFGS: 53 05:16:20 -3281.255828 10.163383 BFGS: 54 05:16:23 -3283.164009 10.165652 BFGS: 55 05:16:26 -3285.071005 10.167345 BFGS: 56 05:16:28 -3286.976868 10.169158 BFGS: 57 05:16:31 -3288.882023 10.171088 BFGS: 58 05:16:33 -3290.786445 10.171989 BFGS: 59 05:16:35 -3292.690380 10.173706 BFGS: 60 05:16:38 -3294.593688 10.174850 BFGS: 61 05:16:40 -3296.496545 10.176574 BFGS: 62 05:16:43 -3298.399590 10.177931 BFGS: 63 05:16:45 -3300.302259 10.178720 BFGS: 64 05:16:48 -3302.204161 10.179398 BFGS: 65 05:16:50 -3304.105287 10.179965 BFGS: 66 05:16:53 -3306.005666 10.180881 BFGS: 67 05:16:55 -3307.905309 10.181214 BFGS: 68 05:16:58 -3309.804106 10.181441 BFGS: 69 05:17:00 -3311.702018 10.181561 BFGS: 70 05:17:03 -3313.599000 10.181574 BFGS: 71 05:17:05 -3315.494999 10.181480 BFGS: 72 05:17:08 -3317.389958 10.181280 BFGS: 73 05:17:10 -3319.283926 10.180514 BFGS: 74 05:17:13 -3321.177312 10.180114 BFGS: 75 05:17:15 -3323.069409 10.179604 BFGS: 76 05:17:17 -3324.960190 10.179217 BFGS: 77 05:17:19 -3326.849715 10.178490 BFGS: 78 05:17:21 -3328.737696 10.178117 BFGS: 79 05:17:24 -3330.624115 10.177635 BFGS: 80 05:17:26 -3332.509627 10.176592 BFGS: 81 05:17:28 -3334.393268 10.175441 BFGS: 82 05:17:30 -3336.274919 10.174186 BFGS: 83 05:17:33 -3338.154524 10.173286 BFGS: 84 05:17:35 -3340.031936 10.171813 BFGS: 85 05:17:37 -3341.907129 10.171397 BFGS: 86 05:17:39 -3343.781295 10.170174 BFGS: 87 05:17:41 -3345.652850 10.168398 BFGS: 88 05:17:44 -3347.521817 10.167447 BFGS: 89 05:17:46 -3349.388979 10.165935 BFGS: 90 05:17:48 -3351.253579 10.164318 BFGS: 91 05:17:50 -3353.115193 10.162149 BFGS: 92 05:17:52 -3354.973544 10.160809 BFGS: 93 05:17:55 -3356.828570 10.158921 BFGS: 94 05:17:57 -3358.680266 10.157162 BFGS: 95 05:17:59 -3360.528586 10.155083 BFGS: 96 05:18:01 -3362.373115 10.152466 BFGS: 97 05:18:04 -3364.213660 10.150223 BFGS: 98 05:18:06 -3366.050515 10.147660 BFGS: 99 05:18:08 -3367.883682 10.144785 BFGS: 100 05:18:10 -3369.712499 10.141828 BFGS: 101 05:18:13 -3371.536921 10.139252 BFGS: 102 05:18:15 -3373.356859 10.136600 BFGS: 103 05:18:17 -3375.172398 10.133426 BFGS: 104 05:18:19 -3376.983252 10.130180 BFGS: 105 05:18:22 -3378.789344 10.126863 BFGS: 106 05:18:24 -3380.590602 10.123478 BFGS: 107 05:18:26 -3382.386963 10.120030 BFGS: 108 05:18:28 -3384.178433 10.116750 BFGS: 109 05:18:30 -3385.965066 10.113181 BFGS: 110 05:18:33 -3387.746694 10.110017 BFGS: 111 05:18:35 -3389.523318 10.106341 BFGS: 112 05:18:37 -3391.294829 10.102616 BFGS: 113 05:18:40 -3393.061203 10.098843 BFGS: 114 05:18:42 -3394.822420 10.095025 BFGS: 115 05:18:44 -3396.578468 10.091166 BFGS: 116 05:18:46 -3398.329359 10.087499 BFGS: 117 05:18:48 -3400.075067 10.083558 BFGS: 118 05:18:51 -3401.815601 10.079586 BFGS: 119 05:18:53 -3403.550968 10.075584 BFGS: 120 05:18:55 -3405.281260 10.072479 BFGS: 121 05:18:57 -3407.006473 10.068654 BFGS: 122 05:18:59 -3408.726592 10.064567 BFGS: 123 05:19:02 -3410.441626 10.060462 BFGS: 124 05:19:04 -3412.151603 10.056571 BFGS: 125 05:19:06 -3413.856841 10.052896 BFGS: 126 05:19:08 -3415.557117 10.049209 BFGS: 127 05:19:11 -3417.252269 10.045048 BFGS: 128 05:19:13 -3418.942517 10.040879 BFGS: 129 05:19:15 -3420.627901 10.036702 BFGS: 130 05:19:17 -3422.308466 10.032520 BFGS: 131 05:19:19 -3423.984257 10.028334 BFGS: 132 05:19:22 -3425.655430 10.024376 BFGS: 133 05:19:24 -3427.322006 10.020422 BFGS: 134 05:19:26 -3428.984094 10.016236 BFGS: 135 05:19:28 -3430.641600 10.012049 BFGS: 136 05:19:30 -3432.294632 10.008328 BFGS: 137 05:19:33 -3433.943216 10.004159 BFGS: 138 05:19:35 -3435.587396 9.999992 BFGS: 139 05:19:37 -3437.227249 9.995715 BFGS: 140 05:19:39 -3438.862907 9.991559 BFGS: 141 05:19:41 -3440.494320 9.987411 BFGS: 142 05:19:44 -3442.121545 9.983272 BFGS: 143 05:19:46 -3443.744721 9.980071 BFGS: 144 05:19:48 -3445.363923 9.975968 BFGS: 145 05:19:51 -3446.979111 9.971877 BFGS: 146 05:19:53 -3448.590345 9.967797 BFGS: 147 05:19:56 -3450.197684 9.963731 BFGS: 148 05:19:58 -3451.801187 9.959680 BFGS: 149 05:20:00 -3453.400947 9.956107 BFGS: 150 05:20:03 -3454.997070 9.952545 BFGS: 151 05:20:05 -3456.589666 9.948549 BFGS: 152 05:20:07 -3458.178671 9.944569 BFGS: 153 05:20:10 -3459.764150 9.941070 BFGS: 154 05:20:12 -3461.346198 9.937359 BFGS: 155 05:20:14 -3462.924830 9.933434 BFGS: 156 05:20:16 -3464.500098 9.929529 BFGS: 157 05:20:19 -3466.072223 9.926917 BFGS: 158 05:20:21 -3467.641513 9.923057 BFGS: 159 05:20:23 -3469.207567 9.919216 BFGS: 160 05:20:25 -3470.770446 9.915395 BFGS: 161 05:20:28 -3472.330208 9.911594 BFGS: 162 05:20:30 -3473.886910 9.907815 BFGS: 163 05:20:32 -3475.440608 9.904056 BFGS: 164 05:20:34 -3476.991358 9.900319 BFGS: 165 05:20:37 -3478.539213 9.896603 BFGS: 166 05:20:39 -3480.084227 9.892909 BFGS: 167 05:20:41 -3481.626451 9.889238 BFGS: 168 05:20:44 -3483.165954 9.886053 BFGS: 169 05:20:46 -3484.702986 9.882434 BFGS: 170 05:20:48 -3486.237382 9.879240 BFGS: 171 05:20:50 -3487.769255 9.875645 BFGS: 172 05:20:52 -3489.298578 9.872079 BFGS: 173 05:20:55 -3490.825401 9.868540 BFGS: 174 05:20:57 -3492.349796 9.865490 BFGS: 175 05:20:59 -3493.871806 9.862014 BFGS: 176 05:21:01 -3495.391483 9.859020 BFGS: 177 05:21:04 -3496.908766 9.856045 BFGS: 178 05:21:06 -3498.423821 9.852624 BFGS: 179 05:21:09 -3499.936655 9.849225 BFGS: 180 05:21:11 -3501.447372 9.846313 BFGS: 181 05:21:13 -3502.956003 9.842955 BFGS: 182 05:21:16 -3504.462542 9.839618 BFGS: 183 05:21:18 -3505.967031 9.836303 BFGS: 184 05:21:21 -3507.469535 9.833473 BFGS: 185 05:21:23 -3508.970001 9.830210 BFGS: 186 05:21:25 -3510.468540 9.826964 BFGS: 187 05:21:28 -3511.965190 9.823736 BFGS: 188 05:21:30 -3513.459987 9.820527 BFGS: 189 05:21:32 -3514.952966 9.817336 BFGS: 190 05:21:35 -3516.444165 9.814163 BFGS: 191 05:21:38 -3517.933646 9.811243 BFGS: 192 05:21:40 -3519.421506 9.808809 BFGS: 193 05:21:43 -3520.907752 9.805700 BFGS: 194 05:21:45 -3522.392381 9.802840 BFGS: 195 05:21:47 -3523.875428 9.799762 BFGS: 196 05:21:50 -3525.356896 9.796703 BFGS: 197 05:21:52 -3526.836828 9.794129 BFGS: 198 05:21:55 -3528.315156 9.791120 BFGS: 199 05:21:57 -3529.792024 9.788121 BFGS: 200 05:22:00 -3531.267490 9.785602 BFGS: 201 05:22:02 -3532.741533 9.782635 BFGS: 202 05:22:05 -3534.214186 9.779685 BFGS: 203 05:22:07 -3535.685529 9.777686 BFGS: 204 05:22:09 -3537.155459 9.774773 BFGS: 205 05:22:12 -3538.624134 9.772341 BFGS: 206 05:22:14 -3540.091662 9.769493 BFGS: 207 05:22:16 -3541.557991 9.767113 BFGS: 208 05:22:18 -3543.023231 9.764285 BFGS: 209 05:22:21 -3544.487275 9.761466 BFGS: 210 05:22:23 -3545.950144 9.758658 BFGS: 211 05:22:25 -3547.411864 9.755863 BFGS: 212 05:22:27 -3548.872458 9.753081 BFGS: 213 05:22:29 -3550.331950 9.750312 BFGS: 214 05:22:32 -3551.790367 9.748025 BFGS: 215 05:22:34 -3553.247877 9.745759 BFGS: 216 05:22:36 -3554.704367 9.743049 BFGS: 217 05:22:38 -3556.159854 9.740350 BFGS: 218 05:22:40 -3557.614373 9.738131 BFGS: 219 05:22:43 -3559.067904 9.735458 BFGS: 220 05:22:45 -3560.520495 9.732798 BFGS: 221 05:22:47 -3561.972168 9.730150 BFGS: 222 05:22:49 -3563.422948 9.727515 BFGS: 223 05:22:52 -3564.872861 9.725010 BFGS: 224 05:22:54 -3566.321912 9.722400 BFGS: 225 05:22:57 -3567.770131 9.719804 BFGS: 226 05:23:00 -3569.217591 9.717689 BFGS: 227 05:23:02 -3570.664527 9.715833 BFGS: 228 05:23:05 -3572.110780 9.713754 BFGS: 229 05:23:07 -3573.556394 9.711688 BFGS: 230 05:23:10 -3575.001260 9.709159 BFGS: 231 05:23:12 -3576.445420 9.706642 BFGS: 232 05:23:14 -3577.889079 9.705553 BFGS: 233 05:23:17 -3579.332119 9.703055 BFGS: 234 05:23:19 -3580.774508 9.700572 BFGS: 235 05:23:21 -3582.216259 9.698100 BFGS: 236 05:23:23 -3583.657460 9.696108 BFGS: 237 05:23:26 -3585.098089 9.693899 BFGS: 238 05:23:28 -3586.538153 9.691466 BFGS: 239 05:23:30 -3587.977633 9.689042 BFGS: 240 05:23:32 -3589.416589 9.686860 BFGS: 241 05:23:34 -3590.854936 9.684456 BFGS: 242 05:23:37 -3592.292764 9.682529 BFGS: 243 05:23:39 -3593.730151 9.680595 BFGS: 244 05:23:41 -3595.167038 9.678209 BFGS: 245 05:23:43 -3596.603451 9.675835 BFGS: 246 05:23:45 -3598.039439 9.673881 BFGS: 247 05:23:48 -3599.475128 9.671535 BFGS: 248 05:23:50 -3600.910382 9.669199 BFGS: 249 05:23:52 -3602.345217 9.666872 BFGS: 250 05:23:55 -3603.779648 9.664552 BFGS: 251 05:23:57 -3605.213785 9.662950 BFGS: 252 05:23:59 -3606.647395 9.660662 BFGS: 253 05:24:02 -3608.080652 9.658376 BFGS: 254 05:24:04 -3609.513571 9.656095 BFGS: 255 05:24:07 -3610.946164 9.653820 BFGS: 256 05:24:09 -3612.378443 9.651550 BFGS: 257 05:24:11 -3613.810417 9.649286 BFGS: 258 05:24:14 -3615.242098 9.647027 BFGS: 259 05:24:16 -3616.673495 9.644775 BFGS: 260 05:24:18 -3618.104619 9.642528 BFGS: 261 05:24:20 -3619.535481 9.640287 BFGS: 262 05:24:22 -3620.966091 9.638051 BFGS: 263 05:24:25 -3622.396459 9.635821 BFGS: 264 05:24:27 -3623.826594 9.633596 BFGS: 265 05:24:29 -3625.256583 9.632194 BFGS: 266 05:24:31 -3626.686271 9.629971 BFGS: 267 05:24:33 -3628.115769 9.627753 BFGS: 268 05:24:36 -3629.545084 9.625541 BFGS: 269 05:24:38 -3630.974223 9.623335 BFGS: 270 05:24:40 -3632.403194 9.621134 BFGS: 271 05:24:42 -3633.832037 9.619642 BFGS: 272 05:24:45 -3635.260799 9.617458 BFGS: 273 05:24:47 -3636.689441 9.615746 BFGS: 274 05:24:49 -3638.117936 9.613572 BFGS: 275 05:24:51 -3639.546300 9.611398 BFGS: 276 05:24:53 -3640.974591 9.609696 BFGS: 277 05:24:56 -3642.402744 9.607529 BFGS: 278 05:24:58 -3643.830795 9.605363 BFGS: 279 05:25:00 -3645.258798 9.603667 BFGS: 280 05:25:02 -3646.686741 9.601496 BFGS: 281 05:25:04 -3648.114620 9.600034 BFGS: 282 05:25:07 -3649.542400 9.597867 BFGS: 283 05:25:09 -3650.970107 9.595704 BFGS: 284 05:25:11 -3652.397747 9.593542 BFGS: 285 05:25:13 -3653.825325 9.591381 BFGS: 286 05:25:16 -3655.252844 9.589219 BFGS: 287 05:25:18 -3656.680309 9.587056 BFGS: 288 05:25:20 -3658.107723 9.584892 BFGS: 289 05:25:22 -3659.535091 9.582727 BFGS: 290 05:25:24 -3660.962415 9.580559 BFGS: 291 05:25:27 -3662.389710 9.578626 BFGS: 292 05:25:29 -3663.817020 9.576465 BFGS: 293 05:25:31 -3665.244338 9.574770 BFGS: 294 05:25:34 -3666.671627 9.572832 BFGS: 295 05:25:36 -3668.098879 9.570657 BFGS: 296 05:25:38 -3669.526118 9.568950 BFGS: 297 05:25:40 -3670.953397 9.566768 BFGS: 298 05:25:43 -3672.380646 9.564582 BFGS: 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-4434.057346 1.799425 BFGS: 1005 05:54:58 -4434.116469 1.798703 BFGS: 1006 05:55:00 -4434.180207 1.792436 BFGS: 1007 05:55:03 -4434.250029 1.780420 BFGS: 1008 05:55:05 -4434.327853 1.760225 BFGS: 1009 05:55:08 -4434.416163 1.730947 BFGS: 1010 05:55:10 -4434.517576 1.687209 BFGS: 1011 05:55:12 -4434.637496 1.627016 BFGS: 1012 05:55:15 -4434.784501 1.535102 BFGS: 1013 05:55:17 -4434.976707 1.386901 BFGS: 1014 05:55:20 -4435.271701 1.029679 BFGS: 1015 05:55:22 -4435.438038 0.768511 BFGS: 1016 05:55:24 -4435.512184 0.674177 BFGS: 1017 05:55:26 -4435.573338 0.619350 BFGS: 1018 05:55:29 -4435.627190 0.573243 BFGS: 1019 05:55:31 -4435.674600 0.537331 BFGS: 1020 05:55:33 -4435.715959 0.500940 BFGS: 1021 05:55:36 -4435.751198 0.469952 BFGS: 1022 05:55:38 -4435.780485 0.433883 BFGS: 1023 05:55:41 -4435.803762 0.401315 BFGS: 1024 05:55:43 -4435.821248 0.364135 BFGS: 1025 05:55:46 -4435.832869 0.329523 BFGS: 1026 05:55:48 -4435.839038 0.285106 BFGS: 1027 05:55:51 -4435.841289 0.269849 BFGS: 1028 05:55:53 -4435.847577 0.220215 BFGS: 1029 05:55:56 -4435.859379 0.151997 BFGS: 1030 05:55:59 -4435.876115 0.087889 BFGS: 1031 05:56:01 -4435.887136 0.049809 BFGS: 1032 05:56:04 -4435.891935 0.021547 BFGS: 1033 05:56:06 -4435.892507 0.006588 BFGS: 1034 05:56:09 -4435.892532 0.001687 BFGS: 1035 05:56:11 -4435.892534 0.000879 BFGS: 1036 05:56:14 -4435.892534 0.000449 BFGS: 1037 05:56:16 -4435.892534 0.000087 BFGS: 1038 05:56:19 -4435.892534 0.000046 BFGS: 1039 05:56:21 -4435.892534 0.000019 BFGS: 1040 05:56:24 -4435.892534 0.000011 BFGS: 1041 05:56:26 -4435.892534 0.000007 BFGS: 1042 05:56:29 -4435.892534 0.000005 BFGS: 1043 05:56:31 -4435.892534 0.000002 BFGS: 1044 05:56:34 -4435.892534 0.000002 BFGS: 1045 05:56:37 -4435.892534 0.000001 BFGS: 1046 05:56:39 -4435.892534 0.000001 BFGS: 1047 05:56:42 -4435.892534 0.000001 BFGS: 1048 05:56:44 -4435.892534 0.000000 BFGS: 1049 05:56:47 -4435.892534 0.000000 BFGS: 1050 05:56:49 -4435.892534 0.000000 BFGS: 1051 05:56:52 -4435.892534 0.000000 BFGS: 1052 05:56:54 -4435.892534 0.000000 BFGS: 1053 05:56:56 -4435.892534 0.000000 BFGS: 1054 05:56:59 -4435.892534 0.000000 BFGS: 1055 05:57:01 -4435.892534 0.000000 BFGS: 1056 05:57:04 -4435.892534 0.000000 BFGS: 1057 05:57:06 -4435.892534 0.000000 BFGS: 1058 05:57:09 -4435.892534 0.000000 BFGS: 1059 05:57:11 -4435.892534 0.000000 BFGS: 1060 05:57:13 -4435.892534 0.000000 BFGS: 1061 05:57:16 -4435.892534 0.000000 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