element(s): ['Li', 'Si'] AFLOW prototype label: A21B5_cF416_216_6efg4h_2efg Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.5511', '0.80272711', '0.91864489', '0.057126038', '0.18621155', '0.32992969', '0.55554615', '0.66046999', '0.41491518', '0.67266118', '0.17810376', '0.5745335', '0.42995597', '0.09107039', '0.76309251', '0.90941472', '0.26168864', '0.84515547', '0.020322938', '0.83929165', '0.50701053'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.80272711 0.80272711 0.80272711] [0.91864489 0.91864489 0.91864489] [0.05712604 0.05712604 0.05712604] [0.18621155 0.18621155 0.18621155] [0.32992969 0.32992969 0.32992969] [0.55554615 0.55554615 0.55554615] [0.67266118 0. 0. ] [0.5745335 0.25 0.25 ] [0.59107039 0.59107039 0.76309251] [0.40941472 0.40941472 0.26168864] [0.34515547 0.34515547 0.02032294] [0.33929165 0.33929165 0.50701053] [0.66046999 0.66046999 0.66046999] [0.41491518 0.41491518 0.41491518] [0.17810376 0. 0. ] [0.42995597 0.25 0.25 ]] spacegroup = 216 cell = [[18.5511, 0, 0], [0, 18.5511, 0], [0, 0, 18.5511]] ========================================= Step Time Energy fmax BFGS: 0 11:41:26 -3023.077390 9.9099 BFGS: 1 11:41:27 -3027.933800 9.9501 BFGS: 2 11:41:29 -3031.678021 9.9731 BFGS: 3 11:41:31 -3035.020274 9.9882 BFGS: 4 11:41:34 -3038.162922 9.9994 BFGS: 5 11:41:36 -3041.191289 10.0080 BFGS: 6 11:41:38 -3044.148139 10.0142 BFGS: 7 11:41:41 -3047.057395 10.0193 BFGS: 8 11:41:43 -3049.933461 10.0232 BFGS: 9 11:41:45 -3052.783370 10.0252 BFGS: 10 11:41:47 -3055.607486 10.0261 BFGS: 11 11:41:50 -3058.405788 10.0259 BFGS: 12 11:41:51 -3061.176780 10.0248 BFGS: 13 11:41:52 -3063.918193 10.0226 BFGS: 14 11:41:53 -3066.627486 10.0196 BFGS: 15 11:41:55 -3069.302262 10.0160 BFGS: 16 11:41:56 -3071.940352 10.0113 BFGS: 17 11:41:56 -3074.539454 10.0060 BFGS: 18 11:41:58 -3077.097797 10.0000 BFGS: 19 11:41:59 -3079.613930 9.9934 BFGS: 20 11:42:00 -3082.086768 9.9864 BFGS: 21 11:42:02 -3084.515667 9.9788 BFGS: 22 11:42:04 -3086.900696 9.9714 BFGS: 23 11:42:07 -3089.242458 9.9631 BFGS: 24 11:42:10 -3091.541464 9.9546 BFGS: 25 11:42:11 -3093.799130 9.9458 BFGS: 26 11:42:12 -3096.017279 9.9369 BFGS: 27 11:42:16 -3098.198022 9.9277 BFGS: 28 11:42:17 -3100.343644 9.9185 BFGS: 29 11:42:19 -3102.456503 9.9091 BFGS: 30 11:42:22 -3104.538942 9.8997 BFGS: 31 11:42:24 -3106.593227 9.8901 BFGS: 32 11:42:26 -3108.621547 9.8808 BFGS: 33 11:42:28 -3110.625992 9.8711 BFGS: 34 11:42:31 -3112.608280 9.8614 BFGS: 35 11:42:33 -3114.570132 9.8516 BFGS: 36 11:42:35 -3116.513276 9.8422 BFGS: 37 11:42:38 -3118.439629 9.8323 BFGS: 38 11:42:40 -3120.349919 9.8224 BFGS: 39 11:42:43 -3122.245360 9.8123 BFGS: 40 11:42:45 -3124.127068 9.8023 BFGS: 41 11:42:48 -3125.996064 9.7921 BFGS: 42 11:42:50 -3127.853312 9.7824 BFGS: 43 11:42:53 -3129.699587 9.7721 BFGS: 44 11:42:55 -3131.535722 9.7617 BFGS: 45 11:42:57 -3133.362420 9.7512 BFGS: 46 11:43:00 -3135.180314 9.7407 BFGS: 47 11:43:03 -3136.990204 9.7317 BFGS: 48 11:43:05 -3138.793261 9.7209 BFGS: 49 11:43:07 -3140.589109 9.7106 BFGS: 50 11:43:08 -3142.378211 9.6997 BFGS: 51 11:43:10 -3144.160785 9.6887 BFGS: 52 11:43:11 -3145.937136 9.6776 BFGS: 53 11:43:13 -3147.707537 9.6664 BFGS: 54 11:43:15 -3149.472338 9.6547 BFGS: 55 11:43:16 -3151.232430 9.6433 BFGS: 56 11:43:18 -3152.987182 9.6319 BFGS: 57 11:43:19 -3154.736759 9.6204 BFGS: 58 11:43:21 -3156.481420 9.6088 BFGS: 59 11:43:23 -3158.221785 9.5972 BFGS: 60 11:43:26 -3159.957397 9.5862 BFGS: 61 11:43:29 -3161.688438 9.5745 BFGS: 62 11:43:33 -3163.414864 9.5625 BFGS: 63 11:43:37 -3165.137019 9.5507 BFGS: 64 11:43:38 -3166.854705 9.5389 BFGS: 65 11:43:40 -3168.567976 9.5270 BFGS: 66 11:43:41 -3170.276885 9.5151 BFGS: 67 11:43:42 -3171.981583 9.5042 BFGS: 68 11:43:43 -3173.682232 9.4924 BFGS: 69 11:43:44 -3175.378615 9.4805 BFGS: 70 11:43:44 -3177.070761 9.4687 BFGS: 71 11:43:46 -3178.758688 9.4569 BFGS: 72 11:43:48 -3180.442483 9.4460 BFGS: 73 11:43:50 -3182.122590 9.4346 BFGS: 74 11:43:52 -3183.798715 9.4229 BFGS: 75 11:43:54 -3185.470601 9.4111 BFGS: 76 11:43:57 -3187.138232 9.3994 BFGS: 77 11:44:00 -3188.801590 9.3878 BFGS: 78 11:44:01 -3190.460650 9.3762 BFGS: 79 11:44:02 -3192.115387 9.3647 BFGS: 80 11:44:04 -3193.765771 9.3532 BFGS: 81 11:44:07 -3195.411775 9.3417 BFGS: 82 11:44:09 -3197.053410 9.3304 BFGS: 83 11:44:10 -3198.690591 9.3192 BFGS: 84 11:44:12 -3200.323469 9.3083 BFGS: 85 11:44:14 -3201.952217 9.2973 BFGS: 86 11:44:16 -3203.576386 9.2864 BFGS: 87 11:44:18 -3205.195936 9.2756 BFGS: 88 11:44:20 -3206.810830 9.2649 BFGS: 89 11:44:21 -3208.421034 9.2543 BFGS: 90 11:44:22 -3210.026515 9.2438 BFGS: 91 11:44:25 -3211.627245 9.2335 BFGS: 92 11:44:28 -3213.223201 9.2233 BFGS: 93 11:44:29 -3214.814361 9.2133 BFGS: 94 11:44:32 -3216.400892 9.2038 BFGS: 95 11:44:34 -3217.982978 9.1943 BFGS: 96 11:44:36 -3219.560512 9.1847 BFGS: 97 11:44:39 -3221.133208 9.1752 BFGS: 98 11:44:42 -3222.701074 9.1659 BFGS: 99 11:44:44 -3224.264122 9.1568 BFGS: 100 11:44:45 -3225.822373 9.1478 BFGS: 101 11:44:47 -3227.375865 9.1388 BFGS: 102 11:44:48 -3228.924975 9.1312 BFGS: 103 11:44:50 -3230.469627 9.1227 BFGS: 104 11:44:51 -3232.009625 9.1144 BFGS: 105 11:44:52 -3233.545048 9.1068 BFGS: 106 11:44:53 -3235.075931 9.0989 BFGS: 107 11:44:55 -3236.602402 9.0916 BFGS: 108 11:44:56 -3238.124542 9.0841 BFGS: 109 11:44:58 -3239.642367 9.0772 BFGS: 110 11:45:00 -3241.156034 9.0700 BFGS: 111 11:45:02 -3242.665512 9.0631 BFGS: 112 11:45:05 -3244.170925 9.0567 BFGS: 113 11:45:09 -3245.672334 9.0501 BFGS: 114 11:45:13 -3247.169804 9.0437 BFGS: 115 11:45:15 -3248.663426 9.0375 BFGS: 116 11:45:17 -3250.153405 9.0319 BFGS: 117 11:45:19 -3251.639878 9.0265 BFGS: 118 11:45:21 -3253.122746 9.0208 BFGS: 119 11:45:23 -3254.602146 9.0161 BFGS: 120 11:45:26 -3256.078284 9.0107 BFGS: 121 11:45:28 -3257.551140 9.0056 BFGS: 122 11:45:31 -3259.020832 9.0013 BFGS: 123 11:45:33 -3260.487477 8.9966 BFGS: 124 11:45:36 -3261.951460 8.9924 BFGS: 125 11:45:39 -3263.412575 8.9879 BFGS: 126 11:45:42 -3264.870862 8.9836 BFGS: 127 11:45:45 -3266.326406 8.9794 BFGS: 128 11:45:48 -3267.779304 8.9756 BFGS: 129 11:45:51 -3269.229633 8.9717 BFGS: 130 11:45:53 -3270.677565 8.9688 BFGS: 131 11:45:55 -3272.123228 8.9653 BFGS: 132 11:45:58 -3273.566575 8.9618 BFGS: 133 11:46:00 -3275.007740 8.9592 BFGS: 134 11:46:03 -3276.446805 8.9560 BFGS: 135 11:46:05 -3277.883802 8.9530 BFGS: 136 11:46:07 -3279.318839 8.9502 BFGS: 137 11:46:09 -3280.752038 8.9474 BFGS: 138 11:46:10 -3282.183383 8.9447 BFGS: 139 11:46:12 -3283.613074 8.9429 BFGS: 140 11:46:14 -3285.041091 8.9404 BFGS: 141 11:46:17 -3286.467501 8.9380 BFGS: 142 11:46:20 -3287.892362 8.9357 BFGS: 143 11:46:23 -3289.315740 8.9335 BFGS: 144 11:46:27 -3290.737827 8.9321 BFGS: 145 11:46:30 -3292.158685 8.9306 BFGS: 146 11:46:32 -3293.578320 8.9287 BFGS: 147 11:46:34 -3294.996758 8.9270 BFGS: 148 11:46:35 -3296.414063 8.9253 BFGS: 149 11:46:37 -3297.830246 8.9236 BFGS: 150 11:46:38 -3299.245355 8.9219 BFGS: 151 11:46:39 -3300.659439 8.9203 BFGS: 152 11:46:41 -3302.072543 8.9188 BFGS: 153 11:46:43 -3303.484712 8.9174 BFGS: 154 11:46:46 -3304.895988 8.9160 BFGS: 155 11:46:48 -3306.306414 8.9147 BFGS: 156 11:46:50 -3307.716029 8.9135 BFGS: 157 11:46:53 -3309.124872 8.9122 BFGS: 158 11:46:56 -3310.532982 8.9111 BFGS: 159 11:46:58 -3311.940452 8.9105 BFGS: 160 11:47:02 -3313.347345 8.9094 BFGS: 161 11:47:06 -3314.753616 8.9083 BFGS: 162 11:47:08 -3316.159294 8.9073 BFGS: 163 11:47:10 -3317.564407 8.9064 BFGS: 164 11:47:12 -3318.969010 8.9059 BFGS: 165 11:47:14 -3320.373103 8.9055 BFGS: 166 11:47:16 -3321.776799 8.9047 BFGS: 167 11:47:20 -3323.180090 8.9044 BFGS: 168 11:47:21 -3324.583010 8.9036 BFGS: 169 11:47:23 -3325.985520 8.9030 BFGS: 170 11:47:25 -3327.387640 8.9023 BFGS: 171 11:47:27 -3328.789379 8.9015 BFGS: 172 11:47:30 -3330.190754 8.9008 BFGS: 173 11:47:33 -3331.591779 8.9001 BFGS: 174 11:47:35 -3332.992470 8.8994 BFGS: 175 11:47:38 -3334.392841 8.8987 BFGS: 176 11:47:41 -3335.792964 8.8988 BFGS: 177 11:47:43 -3337.192898 8.8981 BFGS: 178 11:47:46 -3338.592553 8.8977 BFGS: 179 11:47:50 -3339.992006 8.8970 BFGS: 180 11:47:53 -3341.391183 8.8964 BFGS: 181 11:47:57 -3342.790115 8.8962 BFGS: 182 11:48:01 -3344.188863 8.8960 BFGS: 183 11:48:02 -3345.587440 8.8954 BFGS: 184 11:48:04 -3346.985794 8.8947 BFGS: 185 11:48:05 -3348.383927 8.8940 BFGS: 186 11:48:07 -3349.781842 8.8933 BFGS: 187 11:48:09 -3351.179545 8.8927 BFGS: 188 11:48:11 -3352.577038 8.8920 BFGS: 189 11:48:12 -3353.974353 8.8918 BFGS: 190 11:48:14 -3355.371609 8.8919 BFGS: 191 11:48:17 -3356.768797 8.8912 BFGS: 192 11:48:18 -3358.165771 8.8905 BFGS: 193 11:48:19 -3359.562543 8.8898 BFGS: 194 11:48:22 -3360.959118 8.8890 BFGS: 195 11:48:24 -3362.355501 8.8883 BFGS: 196 11:48:26 -3363.751739 8.8880 BFGS: 197 11:48:27 -3365.147854 8.8872 BFGS: 198 11:48:29 -3366.543799 8.8869 BFGS: 199 11:48:31 -3367.939732 8.8869 BFGS: 200 11:48:32 -3369.335740 8.8861 BFGS: 201 11:48:34 -3370.731553 8.8852 BFGS: 202 11:48:36 -3372.127187 8.8848 BFGS: 203 11:48:37 -3373.522774 8.8839 BFGS: 204 11:48:38 -3374.918152 8.8830 BFGS: 205 11:48:40 -3376.313325 8.8821 BFGS: 206 11:48:42 -3377.708339 8.8817 BFGS: 207 11:48:44 -3379.103078 8.8807 BFGS: 208 11:48:45 -3380.497615 8.8798 BFGS: 209 11:48:46 -3381.892053 8.8803 BFGS: 210 11:48:48 -3383.286573 8.8792 BFGS: 211 11:48:49 -3384.680848 8.8782 BFGS: 212 11:48:50 -3386.074903 8.8772 BFGS: 213 11:48:52 -3387.469006 8.8781 BFGS: 214 11:48:53 -3388.862953 8.8770 BFGS: 215 11:48:55 -3390.256725 8.8760 BFGS: 216 11:48:57 -3391.650339 8.8753 BFGS: 217 11:48:59 -3393.043661 8.8742 BFGS: 218 11:49:00 -3394.436786 8.8731 BFGS: 219 11:49:01 -3395.829720 8.8719 BFGS: 220 11:49:03 -3397.222535 8.8712 BFGS: 221 11:49:04 -3398.615317 8.8700 BFGS: 222 11:49:05 -3400.007900 8.8688 BFGS: 223 11:49:07 -3401.400287 8.8676 BFGS: 224 11:49:08 -3402.792478 8.8663 BFGS: 225 11:49:10 -3404.184475 8.8650 BFGS: 226 11:49:11 -3405.576277 8.8637 BFGS: 227 11:49:13 -3406.967943 8.8629 BFGS: 228 11:49:14 -3408.359479 8.8615 BFGS: 229 11:49:15 -3409.750821 8.8607 BFGS: 230 11:49:17 -3411.142031 8.8593 BFGS: 231 11:49:18 -3412.533050 8.8579 BFGS: 232 11:49:19 -3413.923879 8.8564 BFGS: 233 11:49:20 -3415.314678 8.8554 BFGS: 234 11:49:21 -3416.705606 8.8539 BFGS: 235 11:49:22 -3418.096428 8.8524 BFGS: 236 11:49:23 -3419.487158 8.8513 BFGS: 237 11:49:25 -3420.877927 8.8498 BFGS: 238 11:49:27 -3422.268590 8.8483 BFGS: 239 11:49:29 -3423.659156 8.8467 BFGS: 240 11:49:30 -3425.049636 8.8451 BFGS: 241 11:49:32 -3426.440038 8.8434 BFGS: 242 11:49:34 -3427.830370 8.8417 BFGS: 243 11:49:35 -3429.220641 8.8400 BFGS: 244 11:49:38 -3430.610860 8.8383 BFGS: 245 11:49:39 -3432.001034 8.8366 BFGS: 246 11:49:41 -3433.391173 8.8348 BFGS: 247 11:49:43 -3434.781358 8.8334 BFGS: 248 11:49:44 -3436.171581 8.8316 BFGS: 249 11:49:46 -3437.561773 8.8298 BFGS: 250 11:49:47 -3438.951946 8.8279 BFGS: 251 11:49:49 -3440.342112 8.8260 BFGS: 252 11:49:51 -3441.732281 8.8240 BFGS: 253 11:49:52 -3443.122464 8.8221 BFGS: 254 11:49:54 -3444.512668 8.8201 BFGS: 255 11:49:55 -3445.902905 8.8180 BFGS: 256 11:49:56 -3447.293182 8.8160 BFGS: 257 11:49:58 -3448.683509 8.8139 BFGS: 258 11:49:59 -3450.073893 8.8118 BFGS: 259 11:50:00 -3451.464344 8.8097 BFGS: 260 11:50:02 -3452.854868 8.8075 BFGS: 261 11:50:04 -3454.245472 8.8053 BFGS: 262 11:50:06 -3455.636162 8.8031 BFGS: 263 11:50:08 -3457.026945 8.8008 BFGS: 264 11:50:09 -3458.417824 8.7985 BFGS: 265 11:50:11 -3459.808804 8.7962 BFGS: 266 11:50:13 -3461.199887 8.7939 BFGS: 267 11:50:14 -3462.591075 8.7915 BFGS: 268 11:50:16 -3463.982367 8.7891 BFGS: 269 11:50:18 -3465.373803 8.7871 BFGS: 270 11:50:20 -3466.765520 8.7847 BFGS: 271 11:50:22 -3468.157363 8.7826 BFGS: 272 11:50:24 -3469.549369 8.7801 BFGS: 273 11:50:26 -3470.941477 8.7776 BFGS: 274 11:50:27 -3472.333673 8.7750 BFGS: 275 11:50:28 -3473.725936 8.7724 BFGS: 276 11:50:30 -3475.118250 8.7697 BFGS: 277 11:50:32 -3476.510601 8.7670 BFGS: 278 11:50:33 -3477.902982 8.7643 BFGS: 279 11:50:35 -3479.295385 8.7616 BFGS: 280 11:50:36 -3480.687803 8.7589 BFGS: 281 11:50:38 -3482.080232 8.7561 BFGS: 282 11:50:40 -3483.472698 8.7538 BFGS: 283 11:50:42 -3484.865240 8.7509 BFGS: 284 11:50:45 -3486.257830 8.7485 BFGS: 285 11:50:47 -3487.650500 8.7459 BFGS: 286 11:50:48 -3489.043278 8.7429 BFGS: 287 11:50:51 -3490.436026 8.7399 BFGS: 288 11:50:52 -3491.828771 8.7372 BFGS: 289 11:50:54 -3493.221555 8.7341 BFGS: 290 11:50:56 -3494.614349 8.7315 BFGS: 291 11:50:57 -3496.007274 8.7284 BFGS: 292 11:50:59 -3497.400117 8.7253 BFGS: 293 11:51:01 -3498.792866 8.7221 BFGS: 294 11:51:02 -3500.185504 8.7189 BFGS: 295 11:51:04 -3501.578017 8.7157 BFGS: 296 11:51:06 -3502.970388 8.7124 BFGS: 297 11:51:08 -3504.362598 8.7090 BFGS: 298 11:51:09 -3505.754627 8.7057 BFGS: 299 11:51:10 -3507.146544 8.7027 BFGS: 300 11:51:12 -3508.538407 8.6993 BFGS: 301 11:51:13 -3509.929995 8.6958 BFGS: 302 11:51:15 -3511.321291 8.6923 BFGS: 303 11:51:16 -3512.712270 8.6888 BFGS: 304 11:51:18 -3514.102928 8.6857 BFGS: 305 11:51:19 -3515.493200 8.6821 BFGS: 306 11:51:20 -3516.883070 8.6785 BFGS: 307 11:51:21 -3518.272497 8.6748 BFGS: 308 11:51:22 -3519.661443 8.6711 BFGS: 309 11:51:24 -3521.049869 8.6674 BFGS: 310 11:51:26 -3522.437735 8.6636 BFGS: 311 11:51:29 -3523.824998 8.6598 BFGS: 312 11:51:31 -3525.211642 8.6562 BFGS: 313 11:51:32 -3526.597730 8.6524 BFGS: 314 11:51:34 -3527.983076 8.6485 BFGS: 315 11:51:35 -3529.367634 8.6446 BFGS: 316 11:51:37 -3530.751360 8.6407 BFGS: 317 11:51:38 -3532.134207 8.6367 BFGS: 318 11:51:39 -3533.516145 8.6333 BFGS: 319 11:51:42 -3534.897209 8.6292 BFGS: 320 11:51:43 -3536.277247 8.6252 BFGS: 321 11:51:46 -3537.656216 8.6212 BFGS: 322 11:51:48 -3539.034072 8.6171 BFGS: 323 11:51:49 -3540.410834 8.6141 BFGS: 324 11:51:51 -3541.786571 8.6100 BFGS: 325 11:51:52 -3543.161053 8.6059 BFGS: 326 11:51:54 -3544.534248 8.6018 BFGS: 327 11:51:56 -3545.906125 8.5977 BFGS: 328 11:51:58 -3547.276655 8.5936 BFGS: 329 11:51:59 -3548.645814 8.5895 BFGS: 330 11:52:01 -3550.013580 8.5854 BFGS: 331 11:52:03 -3551.379934 8.5812 BFGS: 332 11:52:05 -3552.744861 8.5771 BFGS: 333 11:52:06 -3554.108516 8.5735 BFGS: 334 11:52:08 -3555.470841 8.5694 BFGS: 335 11:52:10 -3556.831706 8.5652 BFGS: 336 11:52:11 -3558.191109 8.5611 BFGS: 337 11:52:12 -3559.549057 8.5570 BFGS: 338 11:52:14 -3560.905555 8.5529 BFGS: 339 11:52:16 -3562.260615 8.5488 BFGS: 340 11:52:18 -3563.614253 8.5447 BFGS: 341 11:52:20 -3564.966486 8.5407 BFGS: 342 11:52:22 -3566.317334 8.5366 BFGS: 343 11:52:23 -3567.666820 8.5326 BFGS: 344 11:52:26 -3569.014971 8.5286 BFGS: 345 11:52:27 -3570.361813 8.5245 BFGS: 346 11:52:28 -3571.707376 8.5205 BFGS: 347 11:52:30 -3573.051691 8.5166 BFGS: 348 11:52:32 -3574.394788 8.5126 BFGS: 349 11:52:33 -3575.736701 8.5086 BFGS: 350 11:52:34 -3577.077464 8.5047 BFGS: 351 11:52:36 -3578.417110 8.5008 BFGS: 352 11:52:37 -3579.755674 8.4969 BFGS: 353 11:52:39 -3581.093188 8.4930 BFGS: 354 11:52:41 -3582.429740 8.4896 BFGS: 355 11:52:44 -3583.765469 8.4857 BFGS: 356 11:52:46 -3585.100230 8.4819 BFGS: 357 11:52:48 -3586.434062 8.4780 BFGS: 358 11:52:50 -3587.766999 8.4742 BFGS: 359 11:52:51 -3589.099075 8.4704 BFGS: 360 11:52:53 -3590.430321 8.4666 BFGS: 361 11:52:54 -3591.760768 8.4628 BFGS: 362 11:52:56 -3593.090447 8.4590 BFGS: 363 11:52:58 -3594.419385 8.4552 BFGS: 364 11:52:59 -3595.747611 8.4514 BFGS: 365 11:53:01 -3597.075150 8.4477 BFGS: 366 11:53:04 -3598.402027 8.4439 BFGS: 367 11:53:05 -3599.728268 8.4406 BFGS: 368 11:53:07 -3601.053996 8.4369 BFGS: 369 11:53:08 -3602.379128 8.4332 BFGS: 370 11:53:10 -3603.703685 8.4294 BFGS: 371 11:53:11 -3605.027686 8.4257 BFGS: 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12:02:55 -4279.194513 3.8223 BFGS: 1014 12:02:55 -4279.411489 3.8049 BFGS: 1015 12:02:56 -4279.623993 3.7879 BFGS: 1016 12:02:56 -4279.832077 3.7699 BFGS: 1017 12:02:57 -4280.035751 3.7524 BFGS: 1018 12:02:57 -4280.235077 3.7337 BFGS: 1019 12:02:58 -4280.430085 3.7149 BFGS: 1020 12:02:58 -4280.620838 3.6959 BFGS: 1021 12:02:59 -4280.807354 3.6772 BFGS: 1022 12:02:59 -4280.989726 3.6569 BFGS: 1023 12:03:00 -4281.167984 3.6375 BFGS: 1024 12:03:00 -4281.342238 3.6162 BFGS: 1025 12:03:00 -4281.512564 3.5961 BFGS: 1026 12:03:01 -4281.679082 3.5740 BFGS: 1027 12:03:01 -4281.841829 3.5531 BFGS: 1028 12:03:02 -4282.000961 3.5298 BFGS: 1029 12:03:03 -4282.156688 3.5092 BFGS: 1030 12:03:03 -4282.309005 3.4842 BFGS: 1031 12:03:04 -4282.458091 3.4612 BFGS: 1032 12:03:04 -4282.604178 3.4353 BFGS: 1033 12:03:05 -4282.747423 3.4112 BFGS: 1034 12:03:05 -4282.888106 3.3841 BFGS: 1035 12:03:06 -4283.026517 3.3586 BFGS: 1036 12:03:06 -4283.162879 3.3302 BFGS: 1037 12:03:07 -4283.297529 3.3030 BFGS: 1038 12:03:07 -4283.430894 3.2728 BFGS: 1039 12:03:07 -4283.563376 3.2436 BFGS: 1040 12:03:08 -4283.695535 3.2113 BFGS: 1041 12:03:08 -4283.827837 3.1794 BFGS: 1042 12:03:09 -4283.961164 3.1450 BFGS: 1043 12:03:09 -4284.095840 3.1108 BFGS: 1044 12:03:10 -4284.232961 3.0735 BFGS: 1045 12:03:10 -4284.373480 3.0356 BFGS: 1046 12:03:11 -4284.518558 2.9943 BFGS: 1047 12:03:11 -4284.669493 2.9521 BFGS: 1048 12:03:12 -4284.827850 2.9061 BFGS: 1049 12:03:12 -4284.995420 2.8584 BFGS: 1050 12:03:13 -4285.174389 2.8061 BFGS: 1051 12:03:14 -4285.367334 2.7511 BFGS: 1052 12:03:14 -4285.577469 2.6902 BFGS: 1053 12:03:15 -4285.808918 2.6256 BFGS: 1054 12:03:16 -4286.066165 2.5527 BFGS: 1055 12:03:16 -4286.356424 2.4724 BFGS: 1056 12:03:16 -4286.688909 2.3930 BFGS: 1057 12:03:17 -4287.077495 2.4274 BFGS: 1058 12:03:18 -4287.544003 2.4607 BFGS: 1059 12:03:18 -4288.127452 2.4913 BFGS: 1060 12:03:19 -4288.906940 2.5195 BFGS: 1061 12:03:19 -4290.132364 2.5416 BFGS: 1062 12:03:20 -4292.142750 2.5168 BFGS: 1063 12:03:20 -4292.592523 2.4693 BFGS: 1064 12:03:21 -4292.985259 2.4227 BFGS: 1065 12:03:21 -4293.358802 2.3768 BFGS: 1066 12:03:22 -4293.720674 2.3308 BFGS: 1067 12:03:22 -4294.073549 2.2852 BFGS: 1068 12:03:22 -4294.418554 2.2396 BFGS: 1069 12:03:23 -4294.756299 2.1947 BFGS: 1070 12:03:23 -4295.087167 2.1498 BFGS: 1071 12:03:24 -4295.411355 2.1047 BFGS: 1072 12:03:24 -4295.728861 2.0597 BFGS: 1073 12:03:25 -4296.039801 2.0153 BFGS: 1074 12:03:25 -4296.344308 1.9707 BFGS: 1075 12:03:26 -4296.642373 1.9264 BFGS: 1076 12:03:26 -4296.934095 1.8829 BFGS: 1077 12:03:27 -4297.219443 1.8387 BFGS: 1078 12:03:27 -4297.498370 1.7945 BFGS: 1079 12:03:28 -4297.770946 1.7508 BFGS: 1080 12:03:29 -4298.037189 1.7070 BFGS: 1081 12:03:29 -4298.297104 1.6635 BFGS: 1082 12:03:30 -4298.550743 1.6202 BFGS: 1083 12:03:30 -4298.798087 1.5767 BFGS: 1084 12:03:31 -4299.039160 1.5336 BFGS: 1085 12:03:32 -4299.273939 1.4904 BFGS: 1086 12:03:32 -4299.502439 1.4473 BFGS: 1087 12:03:33 -4299.724673 1.4043 BFGS: 1088 12:03:33 -4299.940669 1.3624 BFGS: 1089 12:03:34 -4300.150560 1.3197 BFGS: 1090 12:03:35 -4300.354185 1.2771 BFGS: 1091 12:03:35 -4300.551568 1.2347 BFGS: 1092 12:03:36 -4300.742717 1.1923 BFGS: 1093 12:03:37 -4300.927644 1.1501 BFGS: 1094 12:03:38 -4301.106355 1.1080 BFGS: 1095 12:03:39 -4301.278860 1.0661 BFGS: 1096 12:03:40 -4301.445165 1.0242 BFGS: 1097 12:03:40 -4301.605277 0.9850 BFGS: 1098 12:03:41 -4301.759204 0.9643 BFGS: 1099 12:03:41 -4301.906951 0.9431 BFGS: 1100 12:03:42 -4302.048525 0.9213 BFGS: 1101 12:03:43 -4302.184014 0.8990 BFGS: 1102 12:03:43 -4302.313403 0.8755 BFGS: 1103 12:03:44 -4302.436652 0.8518 BFGS: 1104 12:03:45 -4302.553761 0.8278 BFGS: 1105 12:03:46 -4302.664731 0.8033 BFGS: 1106 12:03:47 -4302.769563 0.7783 BFGS: 1107 12:03:48 -4302.868261 0.7528 BFGS: 1108 12:03:48 -4302.960826 0.7266 BFGS: 1109 12:03:49 -4303.047262 0.6997 BFGS: 1110 12:03:49 -4303.127570 0.6721 BFGS: 1111 12:03:50 -4303.201822 0.6438 BFGS: 1112 12:03:51 -4303.269960 0.6145 BFGS: 1113 12:03:51 -4303.331967 0.5847 BFGS: 1114 12:03:52 -4303.387848 0.5538 BFGS: 1115 12:03:52 -4303.437602 0.5219 BFGS: 1116 12:03:53 -4303.481229 0.4889 BFGS: 1117 12:03:53 -4303.518728 0.4545 BFGS: 1118 12:03:54 -4303.550143 0.4187 BFGS: 1119 12:03:54 -4303.575469 0.3811 BFGS: 1120 12:03:55 -4303.594684 0.3410 BFGS: 1121 12:03:56 -4303.607908 0.2963 BFGS: 1122 12:03:56 -4303.615145 0.2482 BFGS: 1123 12:03:57 -4303.617135 0.2156 BFGS: 1124 12:03:57 -4303.618662 0.1915 BFGS: 1125 12:03:58 -4303.623689 0.1099 BFGS: 1126 12:03:58 -4303.628444 0.0402 BFGS: 1127 12:03:59 -4303.631332 0.0207 BFGS: 1128 12:04:00 -4303.631865 0.0152 BFGS: 1129 12:04:00 -4303.631905 0.0141 BFGS: 1130 12:04:01 -4303.631912 0.0124 BFGS: 1131 12:04:01 -4303.631918 0.0114 BFGS: 1132 12:04:01 -4303.631941 0.0046 BFGS: 1133 12:04:02 -4303.631948 0.0037 BFGS: 1134 12:04:02 -4303.631951 0.0039 BFGS: 1135 12:04:03 -4303.631953 0.0032 BFGS: 1136 12:04:03 -4303.631954 0.0015 BFGS: 1137 12:04:04 -4303.631955 0.0004 BFGS: 1138 12:04:04 -4303.631955 0.0002 BFGS: 1139 12:04:05 -4303.631955 0.0002 BFGS: 1140 12:04:05 -4303.631955 0.0001 BFGS: 1141 12:04:06 -4303.631955 0.0000 BFGS: 1142 12:04:06 -4303.631955 0.0000 BFGS: 1143 12:04:07 -4303.631955 0.0000 BFGS: 1144 12:04:08 -4303.631955 0.0000 BFGS: 1145 12:04:08 -4303.631955 0.0000 BFGS: 1146 12:04:09 -4303.631955 0.0000 BFGS: 1147 12:04:09 -4303.631955 0.0000 BFGS: 1148 12:04:10 -4303.631955 0.0000 BFGS: 1149 12:04:10 -4303.631955 0.0000 BFGS: 1150 12:04:11 -4303.631955 0.0000 BFGS: 1151 12:04:11 -4303.631955 0.0000 BFGS: 1152 12:04:12 -4303.631955 0.0000 BFGS: 1153 12:04:13 -4303.631955 0.0000 Minimization converged after 1153 steps. Maximum force component: 4.7823295456824475e-09 eV/Angstrom Maximum stress component: 1.4053557347774591e-11 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', '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 = [[0.80384868 0.80384868 0.80384868] [0.19615132 0.19615132 0.80384868] [0.19615132 0.80384868 0.19615132] ... [0.07483119 0.75 0.75 ] [0.07483119 0.25 0.25 ] [0.92516881 0.75 0.25 ]] cellpar = Cell([[16.318084968389986, -5.007532835937945e-32, 5.228979727411631e-32], [7.63860720516602e-32, 16.318084968389986, -6.96712900798424e-18], [-5.232358163582984e-32, -6.967129007984177e-18, 16.318084968389986]]) forces = [[ 1.45883554e-09 1.45883554e-09 1.45883554e-09] [-1.45883554e-09 -1.45883554e-09 1.45883554e-09] [-1.45883554e-09 1.45883554e-09 -1.45883554e-09] ... [ 1.91500909e-09 -1.34090618e-31 5.36362470e-31] [ 1.91500909e-09 -1.28726993e-29 -5.89998717e-30] [-1.91500909e-09 2.68181235e-31 -4.29089976e-30]] stress = [ 1.40535573e-11 1.40535573e-11 1.40535573e-11 1.27848010e-29 -7.90006720e-33 8.75215456e-52] energy per atom = -10.345269123113741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0