element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 15:29:53 -377.122191 12.0899 BFGS: 1 15:29:54 -378.861688 11.7908 BFGS: 2 15:29:54 -380.592989 11.6860 BFGS: 3 15:29:54 -382.274931 11.4072 BFGS: 4 15:29:54 -383.940223 11.2316 BFGS: 5 15:29:54 -385.557226 10.9749 BFGS: 6 15:29:55 -387.144516 10.7716 BFGS: 7 15:29:55 -388.683163 10.4858 BFGS: 8 15:29:55 -390.188560 10.2338 BFGS: 9 15:29:55 -391.646569 9.9404 BFGS: 10 15:29:56 -393.061984 9.6431 BFGS: 11 15:29:56 -394.431525 9.3409 BFGS: 12 15:29:56 -395.749818 9.0026 BFGS: 13 15:29:56 -397.020454 8.6738 BFGS: 14 15:29:57 -398.236828 8.3215 BFGS: 15 15:29:57 -399.397536 7.9363 BFGS: 16 15:29:57 -400.504323 7.5711 BFGS: 17 15:29:57 -401.547862 7.1618 BFGS: 18 15:29:58 -402.530262 6.7332 BFGS: 19 15:29:58 -403.452209 6.3222 BFGS: 20 15:29:58 -404.307458 5.9043 BFGS: 21 15:29:58 -405.102707 5.4214 BFGS: 22 15:29:58 -405.829374 4.9673 BFGS: 23 15:29:59 -406.477956 4.4548 BFGS: 24 15:29:59 -407.050957 3.9071 BFGS: 25 15:29:59 -407.553971 3.4107 BFGS: 26 15:29:59 -407.970034 2.8629 BFGS: 27 15:30:00 -408.299612 2.2341 BFGS: 28 15:30:00 -408.548383 1.7025 BFGS: 29 15:30:00 -408.717534 1.1989 BFGS: 30 15:30:00 -408.784768 1.4633 BFGS: 31 15:30:01 -408.775539 2.0335 BFGS: 32 15:30:01 -408.804087 1.1364 BFGS: 33 15:30:01 -408.763394 2.8952 BFGS: 34 15:30:01 -408.813138 0.7107 BFGS: 35 15:30:02 -408.806352 1.0986 BFGS: 36 15:30:02 -408.817926 0.5381 BFGS: 37 15:30:02 -408.799357 1.4916 BFGS: 38 15:30:02 -408.822541 0.2968 BFGS: 39 15:30:03 -408.818859 0.8993 BFGS: 40 15:30:03 -408.827307 0.5463 BFGS: 41 15:30:03 -408.828851 1.1236 BFGS: 42 15:30:04 -408.842000 1.0197 BFGS: 43 15:30:04 -408.879306 1.1619 BFGS: 44 15:30:04 -408.916544 1.7643 BFGS: 45 15:30:04 -408.953804 2.7261 BFGS: 46 15:30:04 -408.990781 3.8152 BFGS: 47 15:30:04 -409.027708 4.8007 BFGS: 48 15:30:04 -409.064708 5.8206 BFGS: 49 15:30:04 -409.102138 6.8236 BFGS: 50 15:30:05 -409.140266 7.8272 BFGS: 51 15:30:05 -409.179438 8.8185 BFGS: 52 15:30:05 -409.220048 9.8027 BFGS: 53 15:30:05 -409.262563 10.7697 BFGS: 54 15:30:06 -409.307491 11.7241 BFGS: 55 15:30:06 -409.355556 12.6548 BFGS: 56 15:30:06 -409.407473 13.5524 BFGS: 57 15:30:06 -409.463921 14.4331 BFGS: 58 15:30:07 -409.525740 15.2931 BFGS: 59 15:30:07 -409.593794 16.1151 BFGS: 60 15:30:07 -409.668999 16.9120 BFGS: 61 15:30:07 -409.752686 17.6626 BFGS: 62 15:30:08 -409.846087 18.3837 BFGS: 63 15:30:08 -409.950944 19.0436 BFGS: 64 15:30:08 -410.069483 19.6712 BFGS: 65 15:30:08 -410.204133 20.2217 BFGS: 66 15:30:08 -410.358207 20.7624 BFGS: 67 15:30:09 -410.538514 21.2417 BFGS: 68 15:30:09 -410.743622 21.6250 BFGS: 69 15:30:09 -410.983783 21.9541 BFGS: 70 15:30:09 -411.268292 22.1628 BFGS: 71 15:30:09 -411.614228 22.2762 BFGS: 72 15:30:10 -412.048543 22.2222 BFGS: 73 15:30:10 -412.619919 22.0013 BFGS: 74 15:30:10 -413.420539 21.4781 BFGS: 75 15:30:10 -414.617547 20.6360 BFGS: 76 15:30:11 -416.182022 19.4448 BFGS: 77 15:30:11 -418.051640 18.1272 BFGS: 78 15:30:11 -420.208412 16.7086 BFGS: 79 15:30:11 -422.623956 15.3018 BFGS: 80 15:30:12 -425.293158 13.9609 BFGS: 81 15:30:12 -427.913672 12.9432 BFGS: 82 15:30:12 -431.006276 12.6040 BFGS: 83 15:30:12 -433.627256 12.5311 BFGS: 84 15:30:12 -436.035913 11.8853 BFGS: 85 15:30:12 -438.036423 12.0945 BFGS: 86 15:30:12 -439.471810 12.0926 BFGS: 87 15:30:13 -440.664839 11.9886 BFGS: 88 15:30:13 -441.733989 13.1333 BFGS: 89 15:30:13 -442.737965 14.4644 BFGS: 90 15:30:13 -443.717880 15.6879 BFGS: 91 15:30:13 -444.698358 16.9234 BFGS: 92 15:30:14 -445.715621 18.1520 BFGS: 93 15:30:14 -446.836218 19.4664 BFGS: 94 15:30:14 -448.244870 20.8370 BFGS: 95 15:30:14 -449.978034 21.7073 BFGS: 96 15:30:14 -451.903949 22.3315 BFGS: 97 15:30:14 -453.924228 22.6495 BFGS: 98 15:30:15 -455.701067 22.7001 BFGS: 99 15:30:15 -456.955183 22.7668 BFGS: 100 15:30:15 -457.967980 22.6432 BFGS: 101 15:30:15 -458.901728 22.5602 BFGS: 102 15:30:15 -459.799626 22.7148 BFGS: 103 15:30:15 -460.690107 23.7449 BFGS: 104 15:30:16 -461.580085 24.7878 BFGS: 105 15:30:16 -462.450930 25.8956 BFGS: 106 15:30:16 -463.309240 27.0997 BFGS: 107 15:30:16 -464.155667 28.1627 BFGS: 108 15:30:16 -465.008543 29.3265 BFGS: 109 15:30:16 -465.863019 30.3860 BFGS: 110 15:30:16 -466.722687 31.5263 BFGS: 111 15:30:17 -467.584023 32.6861 BFGS: 112 15:30:17 -468.462933 33.8643 BFGS: 113 15:30:17 -469.380477 34.9771 BFGS: 114 15:30:17 -470.374259 36.1098 BFGS: 115 15:30:17 -471.504058 37.0725 BFGS: 116 15:30:18 -472.869224 38.1382 BFGS: 117 15:30:18 -474.585461 38.7610 BFGS: 118 15:30:18 -476.744370 40.0633 BFGS: 119 15:30:18 -478.854675 40.3313 BFGS: 120 15:30:18 -480.617233 41.6040 BFGS: 121 15:30:18 -481.950233 42.4366 BFGS: 122 15:30:18 -483.159151 43.4380 BFGS: 123 15:30:19 -484.324833 44.1837 BFGS: 124 15:30:19 -485.501249 44.8923 BFGS: 125 15:30:19 -486.633637 45.8260 BFGS: 126 15:30:19 -487.718018 46.7306 BFGS: 127 15:30:19 -489.308911 46.6488 BFGS: 128 15:30:19 -490.673741 44.2904 BFGS: 129 15:30:19 -492.209758 42.9231 BFGS: 130 15:30:19 -493.761569 42.0314 BFGS: 131 15:30:19 -495.275470 41.0480 BFGS: 132 15:30:20 -496.901185 39.9663 BFGS: 133 15:30:20 -498.491718 38.7861 BFGS: 134 15:30:20 -500.001837 37.4646 BFGS: 135 15:30:20 -501.421210 36.2620 BFGS: 136 15:30:20 -502.732580 35.9805 BFGS: 137 15:30:21 -503.944832 35.5353 BFGS: 138 15:30:21 -505.052332 34.9784 BFGS: 139 15:30:21 -506.073411 34.2607 BFGS: 140 15:30:21 -507.010497 33.4780 BFGS: 141 15:30:22 -507.896828 32.5641 BFGS: 142 15:30:22 -508.741978 31.6610 BFGS: 143 15:30:22 -509.582752 30.6853 BFGS: 144 15:30:22 -510.437353 29.8431 BFGS: 145 15:30:23 -511.358659 28.9853 BFGS: 146 15:30:23 -512.363566 28.2076 BFGS: 147 15:30:23 -513.687082 28.5058 BFGS: 148 15:30:23 -515.395484 31.2547 BFGS: 149 15:30:24 -517.508944 34.1137 BFGS: 150 15:30:24 -519.939073 36.8135 BFGS: 151 15:30:24 -522.629016 38.8975 BFGS: 152 15:30:24 -525.484024 40.0360 BFGS: 153 15:30:25 -528.371756 40.0258 BFGS: 154 15:30:25 -531.080733 38.9380 BFGS: 155 15:30:25 -533.677772 36.5243 BFGS: 156 15:30:26 -536.151538 33.3167 BFGS: 157 15:30:26 -538.467728 29.4852 BFGS: 158 15:30:26 -540.389366 26.5769 BFGS: 159 15:30:26 -541.810564 26.3680 BFGS: 160 15:30:26 -542.970165 26.2613 BFGS: 161 15:30:26 -544.013671 26.2129 BFGS: 162 15:30:27 -545.015270 26.2021 BFGS: 163 15:30:27 -546.021832 26.8268 BFGS: 164 15:30:27 -547.061176 27.6019 BFGS: 165 15:30:27 -548.156229 28.4156 BFGS: 166 15:30:28 -549.268019 29.1529 BFGS: 167 15:30:28 -550.364499 29.7401 BFGS: 168 15:30:28 -551.460761 30.1279 BFGS: 169 15:30:28 -552.467229 31.5052 BFGS: 170 15:30:29 -553.574452 31.3460 BFGS: 171 15:30:29 -554.716768 30.8403 BFGS: 172 15:30:29 -556.037090 31.4083 BFGS: 173 15:30:29 -557.314756 32.5869 BFGS: 174 15:30:29 -559.303544 31.9413 BFGS: 175 15:30:30 -561.835922 31.1044 BFGS: 176 15:30:30 -564.627182 29.2585 BFGS: 177 15:30:30 -567.585255 28.2373 BFGS: 178 15:30:31 -570.645838 26.7491 BFGS: 179 15:30:31 -573.881376 25.8737 BFGS: 180 15:30:31 -576.849261 24.7835 BFGS: 181 15:30:31 -579.516986 24.0885 BFGS: 182 15:30:31 -581.943764 23.3339 BFGS: 183 15:30:31 -584.099565 22.9784 BFGS: 184 15:30:31 -586.073854 22.4765 BFGS: 185 15:30:31 -587.845069 22.3619 BFGS: 186 15:30:31 -589.512466 21.9289 BFGS: 187 15:30:31 -591.032846 21.9786 BFGS: 188 15:30:31 -592.482445 21.4208 BFGS: 189 15:30:32 -593.783201 21.4422 BFGS: 190 15:30:32 -595.080333 21.3247 BFGS: 191 15:30:32 -596.342634 21.5225 BFGS: 192 15:30:32 -597.632976 22.3092 BFGS: 193 15:30:32 -598.920809 22.7230 BFGS: 194 15:30:32 -600.209619 23.3193 BFGS: 195 15:30:32 -601.480066 23.7276 BFGS: 196 15:30:32 -602.725097 24.5936 BFGS: 197 15:30:33 -603.923661 24.9997 BFGS: 198 15:30:33 -605.067147 25.0634 BFGS: 199 15:30:33 -606.149410 24.6879 BFGS: 200 15:30:33 -607.141652 24.1418 BFGS: 201 15:30:33 -608.073194 23.5140 BFGS: 202 15:30:34 -608.893635 22.7776 BFGS: 203 15:30:34 -609.691340 22.4428 BFGS: 204 15:30:34 -610.374267 21.4451 BFGS: 205 15:30:34 -611.071542 21.4408 BFGS: 206 15:30:34 -611.699247 20.9682 BFGS: 207 15:30:34 -612.352839 20.5341 BFGS: 208 15:30:34 -612.983927 19.9061 BFGS: 209 15:30:34 -613.654027 18.8534 BFGS: 210 15:30:34 -614.310191 17.8941 BFGS: 211 15:30:34 -615.019750 16.1453 BFGS: 212 15:30:35 -615.712980 14.6564 BFGS: 213 15:30:35 -616.469151 12.4735 BFGS: 214 15:30:35 -617.198042 10.5346 BFGS: 215 15:30:35 -617.982966 9.3035 BFGS: 216 15:30:35 -618.604560 7.3668 BFGS: 217 15:30:35 -619.043702 6.7467 BFGS: 218 15:30:35 -619.387415 5.4651 BFGS: 219 15:30:35 -619.698276 4.5253 BFGS: 220 15:30:35 -620.002308 4.2449 BFGS: 221 15:30:35 -620.271403 3.5273 BFGS: 222 15:30:35 -620.534835 4.3460 BFGS: 223 15:30:35 -620.767442 5.7135 BFGS: 224 15:30:36 -620.993038 6.9785 BFGS: 225 15:30:36 -621.200149 8.1193 BFGS: 226 15:30:36 -621.401015 8.9328 BFGS: 227 15:30:36 -621.592461 9.6191 BFGS: 228 15:30:36 -621.778948 10.0790 BFGS: 229 15:30:36 -621.960087 10.4230 BFGS: 230 15:30:36 -622.135434 10.6032 BFGS: 231 15:30:36 -622.307356 10.7057 BFGS: 232 15:30:36 -622.476653 10.6206 BFGS: 233 15:30:36 -622.647893 10.4903 BFGS: 234 15:30:36 -622.816335 10.9076 BFGS: 235 15:30:36 -622.992767 11.6869 BFGS: 236 15:30:36 -623.167576 12.6744 BFGS: 237 15:30:36 -623.355594 13.4897 BFGS: 238 15:30:36 -623.543545 14.2374 BFGS: 239 15:30:36 -623.742778 14.7632 BFGS: 240 15:30:36 -623.948329 15.2307 BFGS: 241 15:30:36 -624.159232 15.4695 BFGS: 242 15:30:36 -624.382710 15.6963 BFGS: 243 15:30:36 -624.603241 15.6980 BFGS: 244 15:30:36 -624.843248 15.7079 BFGS: 245 15:30:37 -625.073087 15.5749 BFGS: 246 15:30:37 -625.317172 15.4489 BFGS: 247 15:30:37 -625.553667 15.2508 BFGS: 248 15:30:37 -625.801510 15.0407 BFGS: 249 15:30:37 -626.042054 14.7771 BFGS: 250 15:30:37 -626.285775 14.6078 BFGS: 251 15:30:37 -626.525734 14.3567 BFGS: 252 15:30:37 -626.772136 14.1616 BFGS: 253 15:30:37 -627.002388 14.0291 BFGS: 254 15:30:37 -627.248016 13.8356 BFGS: 255 15:30:37 -627.489724 13.7156 BFGS: 256 15:30:37 -627.726789 13.6439 BFGS: 257 15:30:38 -627.957242 13.6096 BFGS: 258 15:30:38 -628.185846 13.6038 BFGS: 259 15:30:38 -628.413511 13.6440 BFGS: 260 15:30:38 -628.642715 13.7092 BFGS: 261 15:30:38 -628.865972 13.8376 BFGS: 262 15:30:38 -629.105095 13.9807 BFGS: 263 15:30:38 -629.330154 14.1402 BFGS: 264 15:30:38 -629.548030 14.3506 BFGS: 265 15:30:38 -629.998966 13.9327 BFGS: 266 15:30:39 -630.294184 13.9613 BFGS: 267 15:30:39 -630.576701 14.0214 BFGS: 268 15:30:39 -630.855997 14.0882 BFGS: 269 15:30:39 -631.134698 14.1543 BFGS: 270 15:30:39 -631.413554 14.2127 BFGS: 271 15:30:39 -631.689488 14.2497 BFGS: 272 15:30:39 -631.965923 14.3169 BFGS: 273 15:30:39 -632.239586 14.3389 BFGS: 274 15:30:39 -632.514053 14.4119 BFGS: 275 15:30:39 -632.797591 14.5800 BFGS: 276 15:30:39 -633.072113 14.5785 BFGS: 277 15:30:40 -633.346171 14.6148 BFGS: 278 15:30:40 -633.620221 14.8334 BFGS: 279 15:30:40 -633.901510 15.2234 BFGS: 280 15:30:40 -634.181722 15.5815 BFGS: 281 15:30:40 -634.467012 15.9548 BFGS: 282 15:30:40 -634.754456 16.2559 BFGS: 283 15:30:40 -635.054691 16.6294 BFGS: 284 15:30:40 -635.358588 16.8380 BFGS: 285 15:30:40 -635.678135 17.4097 BFGS: 286 15:30:40 -636.001231 18.2017 BFGS: 287 15:30:41 -636.334724 18.3974 BFGS: 288 15:30:41 -636.667618 18.6988 BFGS: 289 15:30:41 -637.013670 18.8912 BFGS: 290 15:30:41 -637.361462 19.1770 BFGS: 291 15:30:41 -637.733882 19.1823 BFGS: 292 15:30:41 -638.111192 19.0868 BFGS: 293 15:30:41 -638.488683 19.2122 BFGS: 294 15:30:41 -638.877330 19.3758 BFGS: 295 15:30:41 -639.277545 19.5346 BFGS: 296 15:30:41 -639.690428 19.6710 BFGS: 297 15:30:41 -640.115253 19.7889 BFGS: 298 15:30:42 -640.553410 19.8932 BFGS: 299 15:30:42 -641.005062 19.9830 BFGS: 300 15:30:42 -641.471052 20.0591 BFGS: 301 15:30:42 -641.948846 20.1185 BFGS: 302 15:30:42 -642.438897 20.1668 BFGS: 303 15:30:42 -642.945645 20.1972 BFGS: 304 15:30:42 -643.426074 20.2441 BFGS: 305 15:30:42 -643.957650 20.2606 BFGS: 306 15:30:42 -644.519681 20.3229 BFGS: 307 15:30:42 -645.090878 20.2858 BFGS: 308 15:30:42 -645.678944 20.3532 BFGS: 309 15:30:43 -646.265506 20.5077 BFGS: 310 15:30:43 -646.879410 20.4384 BFGS: 311 15:30:43 -647.496792 20.4412 BFGS: 312 15:30:43 -648.089259 20.5591 BFGS: 313 15:30:43 -648.726315 20.4903 BFGS: 314 15:30:43 -649.393721 20.6322 BFGS: 315 15:30:43 -650.052477 20.6553 BFGS: 316 15:30:43 -650.729106 20.5293 BFGS: 317 15:30:43 -651.404644 20.3160 BFGS: 318 15:30:43 -652.106320 20.3016 BFGS: 319 15:30:43 -652.810791 20.3277 BFGS: 320 15:30:44 -653.526213 20.1493 BFGS: 321 15:30:44 -654.242540 19.9882 BFGS: 322 15:30:44 -654.919950 19.5254 BFGS: 323 15:30:44 -655.688827 19.5062 BFGS: 324 15:30:44 -656.448395 19.7242 BFGS: 325 15:30:44 -657.207587 20.1046 BFGS: 326 15:30:44 -657.966427 20.5112 BFGS: 327 15:30:44 -658.725133 20.9084 BFGS: 328 15:30:44 -659.484297 21.3300 BFGS: 329 15:30:44 -660.240532 21.7582 BFGS: 330 15:30:44 -660.996039 22.2060 BFGS: 331 15:30:45 -661.746946 22.6677 BFGS: 332 15:30:45 -662.498584 23.1317 BFGS: 333 15:30:45 -663.241966 23.6235 BFGS: 334 15:30:45 -663.988242 24.0921 BFGS: 335 15:30:45 -664.721739 24.6399 BFGS: 336 15:30:45 -665.462020 25.1085 BFGS: 337 15:30:45 -666.184599 25.7104 BFGS: 338 15:30:45 -666.914098 26.1832 BFGS: 339 15:30:45 -667.621599 26.8319 BFGS: 340 15:30:45 -668.335039 27.3339 BFGS: 341 15:30:46 -669.032657 27.9934 BFGS: 342 15:30:46 -669.724736 28.5556 BFGS: 343 15:30:46 -670.408838 29.1910 BFGS: 344 15:30:46 -671.075319 29.8638 BFGS: 345 15:30:46 -671.750423 30.4392 BFGS: 346 15:30:46 -672.402583 31.2142 BFGS: 347 15:30:46 -673.050642 31.8079 BFGS: 348 15:30:46 -673.688562 32.6174 BFGS: 349 15:30:46 -674.299063 33.2674 BFGS: 350 15:30:46 -674.926763 33.9837 BFGS: 351 15:30:47 -675.513085 34.8296 BFGS: 352 15:30:47 -676.110473 35.6842 BFGS: 353 15:30:47 -676.681390 37.9205 BFGS: 354 15:30:47 -677.251898 39.2102 BFGS: 355 15:30:47 -677.810948 41.3175 BFGS: 356 15:30:47 -678.362739 42.7184 BFGS: 357 15:30:47 -678.912961 44.6248 BFGS: 358 15:30:47 -679.454199 45.9967 BFGS: 359 15:30:47 -679.999066 47.7011 BFGS: 360 15:30:47 -680.544157 49.0018 BFGS: 361 15:30:48 -681.093291 50.4959 BFGS: 362 15:30:48 -681.653557 51.5774 BFGS: 363 15:30:48 -682.219028 52.8479 BFGS: 364 15:30:48 -682.802414 53.6053 BFGS: 365 15:30:48 -683.393871 54.5853 BFGS: 366 15:30:48 -684.011237 55.0076 BFGS: 367 15:30:48 -684.639734 55.5339 BFGS: 368 15:30:48 -685.298496 55.7011 BFGS: 369 15:30:49 -685.977307 55.5434 BFGS: 370 15:30:49 -686.687548 55.4517 BFGS: 371 15:30:49 -687.426106 54.4842 BFGS: 372 15:30:49 -688.198349 53.9384 BFGS: 373 15:30:49 -689.002802 52.5598 BFGS: 374 15:30:49 -689.848897 53.4292 BFGS: 375 15:30:49 -690.740599 53.7967 BFGS: 376 15:30:49 -691.673297 54.5097 BFGS: 377 15:30:50 -692.671467 54.8463 BFGS: 378 15:30:50 -693.689361 55.0705 BFGS: 379 15:30:50 -694.820473 55.4771 BFGS: 380 15:30:50 -695.927140 55.1234 BFGS: 381 15:30:50 -697.137716 55.2923 BFGS: 382 15:30:51 -698.338129 54.8401 BFGS: 383 15:30:51 -699.505384 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15:34:45 -773.330188 1.2313 BFGS: 3554 15:34:45 -773.330195 1.2332 BFGS: 3555 15:34:45 -773.330219 1.2367 BFGS: 3556 15:34:45 -773.330277 1.2417 BFGS: 3557 15:34:45 -773.330432 1.2496 BFGS: 3558 15:34:45 -773.330833 1.2613 BFGS: 3559 15:34:45 -773.331882 1.2781 BFGS: 3560 15:34:45 -773.333376 1.2886 BFGS: 3561 15:34:45 -773.334892 1.2930 BFGS: 3562 15:34:45 -773.336463 1.2945 BFGS: 3563 15:34:45 -773.338080 1.2945 BFGS: 3564 15:34:45 -773.339734 1.3004 BFGS: 3565 15:34:45 -773.341416 1.3350 BFGS: 3566 15:34:46 -773.343119 1.3632 BFGS: 3567 15:34:46 -773.344840 1.3865 BFGS: 3568 15:34:46 -773.346576 1.4058 BFGS: 3569 15:34:46 -773.348323 1.4218 BFGS: 3570 15:34:46 -773.350079 1.4351 BFGS: 3571 15:34:46 -773.351842 1.4461 BFGS: 3572 15:34:46 -773.353611 1.4551 BFGS: 3573 15:34:46 -773.355384 1.4624 BFGS: 3574 15:34:46 -773.357161 1.4682 BFGS: 3575 15:34:46 -773.358939 1.4727 BFGS: 3576 15:34:46 -773.360719 1.4760 BFGS: 3577 15:34:46 -773.362499 1.4782 BFGS: 3578 15:34:46 -773.364279 1.4796 BFGS: 3579 15:34:46 -773.366058 1.4801 BFGS: 3580 15:34:46 -773.367835 1.4800 BFGS: 3581 15:34:46 -773.369609 1.4791 BFGS: 3582 15:34:46 -773.371381 1.4777 BFGS: 3583 15:34:46 -773.373149 1.4758 BFGS: 3584 15:34:47 -773.374914 1.4735 BFGS: 3585 15:34:47 -773.376675 1.4707 BFGS: 3586 15:34:47 -773.378431 1.4676 BFGS: 3587 15:34:47 -773.380182 1.4641 BFGS: 3588 15:34:47 -773.381928 1.4603 BFGS: 3589 15:34:47 -773.383670 1.4563 BFGS: 3590 15:34:47 -773.385405 1.4520 BFGS: 3591 15:34:47 -773.387135 1.4476 BFGS: 3592 15:34:47 -773.388859 1.4429 BFGS: 3593 15:34:47 -773.390577 1.4381 BFGS: 3594 15:34:47 -773.392289 1.4332 BFGS: 3595 15:34:47 -773.393994 1.4281 BFGS: 3596 15:34:47 -773.395693 1.4229 BFGS: 3597 15:34:47 -773.397385 1.4175 BFGS: 3598 15:34:47 -773.399071 1.4121 BFGS: 3599 15:34:47 -773.400750 1.4066 BFGS: 3600 15:34:47 -773.402423 1.4011 BFGS: 3601 15:34:48 -773.404090 1.3954 BFGS: 3602 15:34:48 -773.405747 1.3889 BFGS: 3603 15:34:48 -773.407394 1.3827 BFGS: 3604 15:34:48 -773.409037 1.3767 BFGS: 3605 15:34:48 -773.410673 1.3708 BFGS: 3606 15:34:48 -773.412302 1.3651 BFGS: 3607 15:34:48 -773.413925 1.3595 BFGS: 3608 15:34:48 -773.415541 1.3539 BFGS: 3609 15:34:48 -773.417151 1.3483 BFGS: 3610 15:34:48 -773.418754 1.3427 BFGS: 3611 15:34:48 -773.420350 1.3371 BFGS: 3612 15:34:48 -773.421939 1.3314 BFGS: 3613 15:34:48 -773.423521 1.3257 BFGS: 3614 15:34:48 -773.425096 1.3199 BFGS: 3615 15:34:48 -773.426664 1.3141 BFGS: 3616 15:34:48 -773.428226 1.3083 BFGS: 3617 15:34:48 -773.429783 1.3026 BFGS: 3618 15:34:49 -773.431332 1.2966 BFGS: 3619 15:34:49 -773.432872 1.2906 BFGS: 3620 15:34:49 -773.434406 1.2847 BFGS: 3621 15:34:49 -773.435932 1.2787 BFGS: 3622 15:34:49 -773.437451 1.2728 BFGS: 3623 15:34:49 -773.438964 1.2670 BFGS: 3624 15:34:49 -773.440469 1.2611 BFGS: 3625 15:34:49 -773.441967 1.2552 BFGS: 3626 15:34:49 -773.443458 1.2494 BFGS: 3627 15:34:49 -773.444941 1.2435 BFGS: 3628 15:34:49 -773.446418 1.2376 BFGS: 3629 15:34:49 -773.447888 1.2317 BFGS: 3630 15:34:49 -773.449351 1.2258 BFGS: 3631 15:34:49 -773.450806 1.2199 BFGS: 3632 15:34:49 -773.452254 1.2139 BFGS: 3633 15:34:49 -773.453696 1.2080 BFGS: 3634 15:34:49 -773.455130 1.2020 BFGS: 3635 15:34:50 -773.456556 1.1960 BFGS: 3636 15:34:50 -773.457976 1.1900 BFGS: 3637 15:34:50 -773.459389 1.1840 BFGS: 3638 15:34:50 -773.460794 1.1780 BFGS: 3639 15:34:50 -773.462192 1.1720 BFGS: 3640 15:34:50 -773.463583 1.1659 BFGS: 3641 15:34:50 -773.464966 1.1599 BFGS: 3642 15:34:50 -773.466343 1.1538 BFGS: 3643 15:34:50 -773.467713 1.1478 BFGS: 3644 15:34:50 -773.469107 1.1392 BFGS: 3645 15:34:50 -773.470478 1.1318 BFGS: 3646 15:34:50 -773.471834 1.1252 BFGS: 3647 15:34:50 -773.473179 1.1191 BFGS: 3648 15:34:50 -773.474514 1.1133 BFGS: 3649 15:34:50 -773.475842 1.1077 BFGS: 3650 15:34:50 -773.477161 1.1021 BFGS: 3651 15:34:50 -773.478473 1.0965 BFGS: 3652 15:34:50 -773.479777 1.0909 BFGS: 3653 15:34:51 -773.481075 1.0853 BFGS: 3654 15:34:51 -773.482365 1.0797 BFGS: 3655 15:34:51 -773.483648 1.0740 BFGS: 3656 15:34:51 -773.484924 1.0683 BFGS: 3657 15:34:51 -773.486193 1.0625 BFGS: 3658 15:34:51 -773.487455 1.0567 BFGS: 3659 15:34:51 -773.488710 1.0509 BFGS: 3660 15:34:51 -773.489958 1.0451 BFGS: 3661 15:34:51 -773.491199 1.0392 BFGS: 3662 15:34:51 -773.492432 1.0334 BFGS: 3663 15:34:51 -773.493659 1.0275 BFGS: 3664 15:34:51 -773.494878 1.0215 BFGS: 3665 15:34:51 -773.496090 1.0156 BFGS: 3666 15:34:51 -773.497295 1.0097 BFGS: 3667 15:34:51 -773.498493 1.0037 BFGS: 3668 15:34:51 -773.499683 0.9977 BFGS: 3669 15:34:51 -773.500867 0.9917 BFGS: 3670 15:34:52 -773.502043 0.9858 BFGS: 3671 15:34:52 -773.503212 0.9798 BFGS: 3672 15:34:52 -773.504374 0.9738 BFGS: 3673 15:34:52 -773.505529 0.9678 BFGS: 3674 15:34:52 -773.506677 0.9617 BFGS: 3675 15:34:52 -773.507817 0.9557 BFGS: 3676 15:34:52 -773.508950 0.9497 BFGS: 3677 15:34:52 -773.510076 0.9437 BFGS: 3678 15:34:52 -773.511195 0.9377 BFGS: 3679 15:34:52 -773.512307 0.9316 BFGS: 3680 15:34:52 -773.513411 0.9256 BFGS: 3681 15:34:52 -773.514509 0.9196 BFGS: 3682 15:34:52 -773.515599 0.9135 BFGS: 3683 15:34:52 -773.516681 0.9075 BFGS: 3684 15:34:52 -773.517757 0.9015 BFGS: 3685 15:34:52 -773.518826 0.8954 BFGS: 3686 15:34:52 -773.519887 0.8894 BFGS: 3687 15:34:53 -773.520941 0.8834 BFGS: 3688 15:34:53 -773.521988 0.8773 BFGS: 3689 15:34:53 -773.523028 0.8713 BFGS: 3690 15:34:53 -773.524061 0.8653 BFGS: 3691 15:34:53 -773.525086 0.8592 BFGS: 3692 15:34:53 -773.526106 0.8532 BFGS: 3693 15:34:53 -773.527115 0.8489 BFGS: 3694 15:34:53 -773.528118 0.8435 BFGS: 3695 15:34:53 -773.529115 0.8379 BFGS: 3696 15:34:53 -773.530106 0.8321 BFGS: 3697 15:34:53 -773.531091 0.8262 BFGS: 3698 15:34:53 -773.532068 0.8203 BFGS: 3699 15:34:53 -773.533039 0.8143 BFGS: 3700 15:34:53 -773.534002 0.8082 BFGS: 3701 15:34:53 -773.534958 0.8022 BFGS: 3702 15:34:53 -773.535908 0.7961 BFGS: 3703 15:34:53 -773.536850 0.7900 BFGS: 3704 15:34:54 -773.537785 0.7839 BFGS: 3705 15:34:54 -773.538713 0.7779 BFGS: 3706 15:34:54 -773.539634 0.7718 BFGS: 3707 15:34:54 -773.540547 0.7657 BFGS: 3708 15:34:54 -773.541454 0.7597 BFGS: 3709 15:34:54 -773.542353 0.7536 BFGS: 3710 15:34:54 -773.543245 0.7476 BFGS: 3711 15:34:54 -773.544130 0.7415 BFGS: 3712 15:34:54 -773.545008 0.7355 BFGS: 3713 15:34:54 -773.545879 0.7294 BFGS: 3714 15:34:54 -773.546742 0.7234 BFGS: 3715 15:34:54 -773.547598 0.7174 BFGS: 3716 15:34:54 -773.548448 0.7113 BFGS: 3717 15:34:54 -773.549290 0.7053 BFGS: 3718 15:34:54 -773.550125 0.6993 BFGS: 3719 15:34:54 -773.550953 0.6933 BFGS: 3720 15:34:54 -773.551773 0.6873 BFGS: 3721 15:34:55 -773.552587 0.6813 BFGS: 3722 15:34:55 -773.553393 0.6753 BFGS: 3723 15:34:55 -773.554193 0.6693 BFGS: 3724 15:34:55 -773.554985 0.6633 BFGS: 3725 15:34:55 -773.555770 0.6573 BFGS: 3726 15:34:55 -773.556548 0.6513 BFGS: 3727 15:34:55 -773.557319 0.6453 BFGS: 3728 15:34:55 -773.558083 0.6394 BFGS: 3729 15:34:55 -773.558839 0.6334 BFGS: 3730 15:34:55 -773.559589 0.6274 BFGS: 3731 15:34:55 -773.560331 0.6214 BFGS: 3732 15:34:55 -773.561067 0.6155 BFGS: 3733 15:34:55 -773.561795 0.6095 BFGS: 3734 15:34:55 -773.562516 0.6035 BFGS: 3735 15:34:55 -773.563230 0.5976 BFGS: 3736 15:34:55 -773.563937 0.5916 BFGS: 3737 15:34:55 -773.564637 0.5857 BFGS: 3738 15:34:55 -773.565330 0.5797 BFGS: 3739 15:34:56 -773.566016 0.5737 BFGS: 3740 15:34:56 -773.566695 0.5678 BFGS: 3741 15:34:56 -773.567366 0.5618 BFGS: 3742 15:34:56 -773.568031 0.5559 BFGS: 3743 15:34:56 -773.568688 0.5500 BFGS: 3744 15:34:56 -773.569339 0.5440 BFGS: 3745 15:34:56 -773.569985 0.5381 BFGS: 3746 15:34:56 -773.570623 0.5320 BFGS: 3747 15:34:56 -773.571255 0.5261 BFGS: 3748 15:34:56 -773.571880 0.5204 BFGS: 3749 15:34:56 -773.572498 0.5147 BFGS: 3750 15:34:56 -773.573109 0.5090 BFGS: 3751 15:34:56 -773.573713 0.5033 BFGS: 3752 15:34:56 -773.574310 0.4976 BFGS: 3753 15:34:56 -773.574900 0.4919 BFGS: 3754 15:34:56 -773.575483 0.4861 BFGS: 3755 15:34:57 -773.576059 0.4804 BFGS: 3756 15:34:57 -773.576629 0.4747 BFGS: 3757 15:34:57 -773.577191 0.4690 BFGS: 3758 15:34:57 -773.577746 0.4632 BFGS: 3759 15:34:57 -773.578295 0.4575 BFGS: 3760 15:34:57 -773.578836 0.4517 BFGS: 3761 15:34:57 -773.579371 0.4460 BFGS: 3762 15:34:57 -773.579898 0.4402 BFGS: 3763 15:34:57 -773.580419 0.4344 BFGS: 3764 15:34:57 -773.580933 0.4286 BFGS: 3765 15:34:57 -773.581439 0.4228 BFGS: 3766 15:34:57 -773.581939 0.4170 BFGS: 3767 15:34:57 -773.582432 0.4112 BFGS: 3768 15:34:57 -773.582917 0.4054 BFGS: 3769 15:34:57 -773.583396 0.3996 BFGS: 3770 15:34:57 -773.583868 0.3937 BFGS: 3771 15:34:57 -773.584333 0.3879 BFGS: 3772 15:34:58 -773.584791 0.3821 BFGS: 3773 15:34:58 -773.585241 0.3762 BFGS: 3774 15:34:58 -773.585685 0.3704 BFGS: 3775 15:34:58 -773.586122 0.3646 BFGS: 3776 15:34:58 -773.586552 0.3587 BFGS: 3777 15:34:58 -773.586975 0.3529 BFGS: 3778 15:34:58 -773.587391 0.3470 BFGS: 3779 15:34:58 -773.587800 0.3412 BFGS: 3780 15:34:58 -773.588202 0.3353 BFGS: 3781 15:34:58 -773.588597 0.3295 BFGS: 3782 15:34:58 -773.588985 0.3236 BFGS: 3783 15:34:58 -773.589366 0.3178 BFGS: 3784 15:34:58 -773.589740 0.3119 BFGS: 3785 15:34:58 -773.590107 0.3061 BFGS: 3786 15:34:58 -773.590467 0.3002 BFGS: 3787 15:34:58 -773.590820 0.2944 BFGS: 3788 15:34:58 -773.591167 0.2885 BFGS: 3789 15:34:59 -773.591506 0.2827 BFGS: 3790 15:34:59 -773.591838 0.2768 BFGS: 3791 15:34:59 -773.592164 0.2710 BFGS: 3792 15:34:59 -773.592482 0.2652 BFGS: 3793 15:34:59 -773.592794 0.2593 BFGS: 3794 15:34:59 -773.593098 0.2535 BFGS: 3795 15:34:59 -773.593396 0.2476 BFGS: 3796 15:34:59 -773.593686 0.2418 BFGS: 3797 15:34:59 -773.593970 0.2359 BFGS: 3798 15:34:59 -773.594247 0.2301 BFGS: 3799 15:34:59 -773.594517 0.2243 BFGS: 3800 15:34:59 -773.594780 0.2184 BFGS: 3801 15:34:59 -773.595036 0.2126 BFGS: 3802 15:34:59 -773.595285 0.2068 BFGS: 3803 15:34:59 -773.595527 0.2009 BFGS: 3804 15:34:59 -773.595762 0.1951 BFGS: 3805 15:34:59 -773.595990 0.1893 BFGS: 3806 15:35:00 -773.596211 0.1834 BFGS: 3807 15:35:00 -773.596426 0.1776 BFGS: 3808 15:35:00 -773.596633 0.1718 BFGS: 3809 15:35:00 -773.596834 0.1660 BFGS: 3810 15:35:00 -773.597028 0.1601 BFGS: 3811 15:35:00 -773.597214 0.1543 BFGS: 3812 15:35:00 -773.597394 0.1485 BFGS: 3813 15:35:00 -773.597567 0.1427 BFGS: 3814 15:35:00 -773.597733 0.1369 BFGS: 3815 15:35:00 -773.597892 0.1311 BFGS: 3816 15:35:00 -773.598045 0.1253 BFGS: 3817 15:35:00 -773.598190 0.1195 BFGS: 3818 15:35:00 -773.598328 0.1137 BFGS: 3819 15:35:00 -773.598460 0.1079 BFGS: 3820 15:35:00 -773.598585 0.1021 BFGS: 3821 15:35:00 -773.598702 0.0963 BFGS: 3822 15:35:00 -773.598813 0.0905 BFGS: 3823 15:35:01 -773.598917 0.0847 BFGS: 3824 15:35:01 -773.599015 0.0789 BFGS: 3825 15:35:01 -773.599105 0.0731 BFGS: 3826 15:35:01 -773.599188 0.0673 BFGS: 3827 15:35:01 -773.599265 0.0615 BFGS: 3828 15:35:01 -773.599334 0.0557 BFGS: 3829 15:35:01 -773.599397 0.0499 BFGS: 3830 15:35:01 -773.599453 0.0442 BFGS: 3831 15:35:01 -773.599502 0.0384 BFGS: 3832 15:35:01 -773.599544 0.0326 BFGS: 3833 15:35:01 -773.599580 0.0268 BFGS: 3834 15:35:01 -773.599608 0.0211 BFGS: 3835 15:35:01 -773.599630 0.0153 BFGS: 3836 15:35:01 -773.599644 0.0095 BFGS: 3837 15:35:01 -773.599652 0.0038 BFGS: 3838 15:35:01 -773.599654 0.0000 BFGS: 3839 15:35:01 -773.599654 0.0000 BFGS: 3840 15:35:02 -773.599654 0.0000 BFGS: 3841 15:35:02 -773.599654 0.0000 BFGS: 3842 15:35:02 -773.599654 0.0000 BFGS: 3843 15:35:02 -773.599654 0.0000 BFGS: 3844 15:35:02 -773.599654 0.0000 BFGS: 3845 15:35:02 -773.599654 0.0000 BFGS: 3846 15:35:02 -773.599654 0.0000 BFGS: 3847 15:35:02 -773.599654 0.0000 BFGS: 3848 15:35:02 -773.599654 0.0000 BFGS: 3849 15:35:02 -773.599654 0.0000 BFGS: 3850 15:35:02 -773.599654 0.0000 BFGS: 3851 15:35:02 -773.599654 0.0000 BFGS: 3852 15:35:02 -773.599654 0.0000 BFGS: 3853 15:35:02 -773.599654 0.0000 BFGS: 3854 15:35:02 -773.599654 0.0000 BFGS: 3855 15:35:02 -773.599654 0.0000 BFGS: 3856 15:35:02 -773.599654 0.0000 BFGS: 3857 15:35:03 -773.599654 0.0000 Minimization converged after 3857 steps. Maximum force component: 8.544202124028538e-09 eV/Angstrom Maximum stress component: 2.4855992403421167e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.34635150e-29 0.00000000e+00 8.08112971e-01] [0.00000000e+00 3.56984251e-26 1.41131105e-02] [0.00000000e+00 4.88831492e-26 2.93678913e-01] [0.00000000e+00 9.15136421e-27 6.71065796e-01] [0.00000000e+00 1.14603291e-26 4.99605223e-01] [3.33333333e-01 6.66666667e-01 5.69040051e-01] [3.33333333e-01 6.66666667e-01 7.87102434e-01] [3.33333333e-01 6.66666667e-01 9.93070284e-01] [3.33333333e-01 6.66666667e-01 9.50957316e-02] [3.33333333e-01 6.66666667e-01 3.84106316e-01] [6.66666667e-01 3.33333333e-01 1.77070714e-01] [6.66666667e-01 3.33333333e-01 3.63099834e-01] [6.66666667e-01 3.33333333e-01 5.90094441e-01] [6.66666667e-01 3.33333333e-01 9.23632675e-01] [3.49172208e-28 2.93147148e-29 6.24722632e-01] [0.00000000e+00 0.00000000e+00 4.18579887e-01] [3.19057198e-28 0.00000000e+00 2.12536227e-01] [9.91482675e-29 3.10391098e-29 9.58597630e-01] [1.68119623e-28 1.72439499e-30 7.52628701e-01] [3.33333333e-01 6.66666667e-01 7.06523354e-01] [3.33333333e-01 6.66666667e-01 8.88641951e-01] [3.33333333e-01 6.66666667e-01 4.87292436e-02] [3.33333333e-01 6.66666667e-01 3.28642841e-01] [3.33333333e-01 6.66666667e-01 4.64617138e-01] [6.66666667e-01 3.33333333e-01 8.42595965e-01] [6.66666667e-01 3.33333333e-01 1.30690089e-01] [6.66666667e-01 3.33333333e-01 2.58685948e-01] [6.66666667e-01 3.33333333e-01 5.34567288e-01]] cellpar = Cell([[2.1129685880411064, 2.469158198342567e-16, 5.1901953431228446e-15], [-1.0564842940205532, 1.8298844746421359, 1.182574006225367e-16], [3.81542065107223e-14, 7.331011243565427e-15, 38.52248153715024]]) forces = [[-8.21881935e-25 -1.57917731e-25 -8.29814968e-10] [-4.31421548e-25 -8.28940374e-26 -4.35585749e-10] [ 2.38434135e-25 4.58131222e-26 2.40735568e-10] [ 2.56312272e-25 4.91730013e-26 2.58714465e-10] [-5.20003652e-25 -9.99143469e-26 -5.25022873e-10] [ 6.95137948e-25 1.33564935e-25 7.01847613e-10] [ 8.46251953e-24 1.62600225e-24 8.54420212e-09] [-1.24531159e-24 -2.39276193e-25 -1.25733169e-09] [-1.01848942e-24 -1.95694212e-25 -1.02832016e-09] [ 1.02594548e-24 1.97126832e-25 1.03584819e-09] [-5.80413871e-25 -1.11521664e-25 -5.86016188e-10] [-3.04319624e-25 -5.84724671e-26 -3.07257002e-10] [-2.12686862e-25 -4.08659993e-26 -2.14739775e-10] [-8.31649742e-24 -1.59794533e-24 -8.39677057e-09] [ 2.22376169e-25 4.27277184e-26 2.24522605e-10] [ 1.96423493e-24 3.77411292e-25 1.98319427e-09] [ 2.97221644e-25 5.71086497e-26 3.00090510e-10] [ 1.88767715e-24 3.62701355e-25 1.90589754e-09] [ 9.87061752e-26 1.89655649e-26 9.96589147e-11] [-6.92497697e-25 -1.33057633e-25 -6.99181878e-10] [ 2.87226120e-25 5.51880935e-26 2.89998507e-10] [ 1.65542815e-24 3.18076655e-25 1.67140681e-09] [-6.62214669e-25 -1.27239003e-25 -6.68606550e-10] [ 8.88780261e-25 1.70771684e-25 8.97359015e-10] [ 4.22621297e-25 8.12031428e-26 4.26700555e-10] [-3.58805122e-25 -6.89413993e-26 -3.62268409e-10] [-5.33797421e-26 -1.02564704e-26 -5.38949782e-11] [-3.18404862e-24 -6.12390318e-25 -3.21535638e-09]] stress = [ 1.54363268e-10 1.54363268e-10 2.48559924e-10 -4.93444133e-25 -5.98022098e-25 2.40685835e-26] energy per atom = -27.628559060954156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0