element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:14:54 -293.669589 9.2415 BFGS: 1 15:14:54 -295.234184 9.2112 BFGS: 2 15:14:54 -296.763114 9.1991 BFGS: 3 15:14:54 -298.260925 9.1839 BFGS: 4 15:14:54 -299.732878 9.1662 BFGS: 5 15:14:54 -301.182657 9.1465 BFGS: 6 15:14:54 -302.613034 9.1250 BFGS: 7 15:14:54 -304.026197 9.1018 BFGS: 8 15:14:54 -305.423913 9.0772 BFGS: 9 15:14:54 -306.807627 9.0510 BFGS: 10 15:14:54 -308.178527 9.0234 BFGS: 11 15:14:54 -309.537584 8.9944 BFGS: 12 15:14:54 -310.885591 8.9640 BFGS: 13 15:14:54 -312.223196 8.9322 BFGS: 14 15:14:54 -313.550921 8.8990 BFGS: 15 15:14:54 -314.869193 8.8643 BFGS: 16 15:14:54 -316.178375 8.8283 BFGS: 17 15:14:54 -317.478881 8.7909 BFGS: 18 15:14:54 -318.770832 8.7522 BFGS: 19 15:14:54 -320.054402 8.7122 BFGS: 20 15:14:54 -321.329761 8.6710 BFGS: 21 15:14:54 -322.597056 8.6285 BFGS: 22 15:14:54 -323.856700 8.5902 BFGS: 23 15:14:54 -325.108633 8.5485 BFGS: 24 15:14:54 -326.352571 8.5024 BFGS: 25 15:14:54 -327.589009 8.4554 BFGS: 26 15:14:54 -328.817993 8.4072 BFGS: 27 15:14:54 -330.039595 8.3578 BFGS: 28 15:14:54 -331.253875 8.3072 BFGS: 29 15:14:54 -332.460886 8.2555 BFGS: 30 15:14:54 -333.660664 8.2024 BFGS: 31 15:14:54 -334.853228 8.1525 BFGS: 32 15:14:54 -336.038792 8.0967 BFGS: 33 15:14:54 -337.217218 8.0424 BFGS: 34 15:14:54 -338.388202 7.9838 BFGS: 35 15:14:55 -339.551752 7.9235 BFGS: 36 15:14:55 -340.707764 7.8615 BFGS: 37 15:14:55 -341.856065 7.7977 BFGS: 38 15:14:55 -342.996434 7.7321 BFGS: 39 15:14:55 -344.128612 7.6644 BFGS: 40 15:14:55 -345.252292 7.5946 BFGS: 41 15:14:55 -346.367235 7.5236 BFGS: 42 15:14:55 -347.472938 7.4494 BFGS: 43 15:14:55 -348.569375 7.3794 BFGS: 44 15:14:55 -349.655506 7.3106 BFGS: 45 15:14:55 -350.731110 7.2289 BFGS: 46 15:14:55 -351.796652 7.1448 BFGS: 47 15:14:55 -352.852099 7.0623 BFGS: 48 15:14:55 -353.894697 6.9704 BFGS: 49 15:14:55 -354.924187 6.8747 BFGS: 50 15:14:55 -355.940226 6.7768 BFGS: 51 15:14:55 -356.942821 6.6791 BFGS: 52 15:14:55 -357.930227 6.5725 BFGS: 53 15:14:55 -358.902759 6.4604 BFGS: 54 15:14:55 -359.858384 6.3431 BFGS: 55 15:14:55 -360.796387 6.2209 BFGS: 56 15:14:55 -361.715885 6.0936 BFGS: 57 15:14:55 -362.616226 5.9609 BFGS: 58 15:14:55 -363.496987 5.8223 BFGS: 59 15:14:55 -364.356588 5.6780 BFGS: 60 15:14:55 -365.194059 5.5274 BFGS: 61 15:14:55 -366.008488 5.3704 BFGS: 62 15:14:55 -366.798908 5.2067 BFGS: 63 15:14:55 -367.564355 5.0361 BFGS: 64 15:14:55 -368.303839 4.8583 BFGS: 65 15:14:55 -369.016354 4.6731 BFGS: 66 15:14:55 -369.700877 4.4801 BFGS: 67 15:14:55 -370.356360 4.2792 BFGS: 68 15:14:55 -370.981876 4.0713 BFGS: 69 15:14:55 -371.576185 3.8538 BFGS: 70 15:14:55 -372.138152 3.6269 BFGS: 71 15:14:55 -372.666669 3.4052 BFGS: 72 15:14:55 -373.160459 3.2037 BFGS: 73 15:14:55 -373.615180 2.9872 BFGS: 74 15:14:56 -374.028878 2.7798 BFGS: 75 15:14:56 -374.399503 2.5408 BFGS: 76 15:14:56 -374.731010 2.3486 BFGS: 77 15:14:56 -375.017890 2.0524 BFGS: 78 15:14:56 -375.266433 1.8656 BFGS: 79 15:14:56 -375.470798 1.5888 BFGS: 80 15:14:56 -375.634792 1.3576 BFGS: 81 15:14:56 -375.758110 1.1012 BFGS: 82 15:14:56 -375.844604 0.8730 BFGS: 83 15:14:56 -375.895623 0.6054 BFGS: 84 15:14:56 -375.915869 0.3963 BFGS: 85 15:14:56 -375.921323 0.2552 BFGS: 86 15:14:56 -375.927638 0.2702 BFGS: 87 15:14:56 -375.955324 0.2667 BFGS: 88 15:14:56 -375.966427 0.3207 BFGS: 89 15:14:56 -375.980119 0.3644 BFGS: 90 15:14:56 -375.996256 0.3970 BFGS: 91 15:14:56 -376.013824 0.4301 BFGS: 92 15:14:56 -376.030968 0.4632 BFGS: 93 15:14:56 -376.047379 0.4951 BFGS: 94 15:14:56 -376.062865 0.5319 BFGS: 95 15:14:56 -376.076657 0.5828 BFGS: 96 15:14:56 -376.097098 0.6267 BFGS: 97 15:14:56 -376.117355 0.6770 BFGS: 98 15:14:56 -376.161602 0.7164 BFGS: 99 15:14:56 -376.228639 0.6855 BFGS: 100 15:14:56 -376.292916 0.7287 BFGS: 101 15:14:56 -376.372096 0.7166 BFGS: 102 15:14:56 -376.462152 0.9905 BFGS: 103 15:14:56 -376.553098 0.9095 BFGS: 104 15:14:56 -376.643759 0.9453 BFGS: 105 15:14:56 -376.736374 0.9704 BFGS: 106 15:14:56 -376.825884 0.8948 BFGS: 107 15:14:56 -376.921721 0.9446 BFGS: 108 15:14:56 -377.021106 1.0001 BFGS: 109 15:14:56 -377.122596 1.0543 BFGS: 110 15:14:56 -377.226560 1.1085 BFGS: 111 15:14:56 -377.333086 1.1625 BFGS: 112 15:14:57 -377.442272 1.2164 BFGS: 113 15:14:57 -377.554196 1.2704 BFGS: 114 15:14:57 -377.668924 1.3244 BFGS: 115 15:14:57 -377.786517 1.3785 BFGS: 116 15:14:57 -377.907029 1.4327 BFGS: 117 15:14:57 -378.030513 1.4870 BFGS: 118 15:14:57 -378.157016 1.5415 BFGS: 119 15:14:57 -378.286585 1.5962 BFGS: 120 15:14:57 -378.419266 1.6511 BFGS: 121 15:14:57 -378.555103 1.7062 BFGS: 122 15:14:57 -378.694141 1.7616 BFGS: 123 15:14:57 -378.836422 1.8174 BFGS: 124 15:14:57 -378.981991 1.8734 BFGS: 125 15:14:57 -379.131299 1.9422 BFGS: 126 15:14:57 -379.283433 1.9957 BFGS: 127 15:14:57 -379.439889 2.0537 BFGS: 128 15:14:57 -379.599689 2.1112 BFGS: 129 15:14:57 -379.763008 2.1694 BFGS: 130 15:14:57 -379.929865 2.2279 BFGS: 131 15:14:57 -380.100322 2.2868 BFGS: 132 15:14:57 -380.274426 2.3462 BFGS: 133 15:14:57 -380.452231 2.4061 BFGS: 134 15:14:57 -380.633791 2.4666 BFGS: 135 15:14:57 -380.819159 2.5275 BFGS: 136 15:14:57 -381.008390 2.5890 BFGS: 137 15:14:57 -381.201540 2.6511 BFGS: 138 15:14:57 -381.398848 2.7251 BFGS: 139 15:14:57 -381.599255 2.7862 BFGS: 140 15:14:57 -381.804767 2.8500 BFGS: 141 15:14:57 -382.014359 2.9143 BFGS: 142 15:14:57 -382.228232 2.9794 BFGS: 143 15:14:57 -382.446401 3.0451 BFGS: 144 15:14:57 -382.668944 3.1117 BFGS: 145 15:14:57 -382.895917 3.1790 BFGS: 146 15:14:57 -383.127390 3.2470 BFGS: 147 15:14:57 -383.363430 3.3158 BFGS: 148 15:14:57 -383.604107 3.3853 BFGS: 149 15:14:58 -383.849491 3.4556 BFGS: 150 15:14:58 -384.099656 3.5267 BFGS: 151 15:14:58 -384.354672 3.5985 BFGS: 152 15:14:58 -384.614611 3.6711 BFGS: 153 15:14:58 -384.879546 3.7444 BFGS: 154 15:14:58 -385.149547 3.8185 BFGS: 155 15:14:58 -385.424682 3.8933 BFGS: 156 15:14:58 -385.705018 3.9689 BFGS: 157 15:14:58 -385.990617 4.0450 BFGS: 158 15:14:58 -386.281539 4.1219 BFGS: 159 15:14:58 -386.577845 4.2055 BFGS: 160 15:14:58 -386.878043 4.2808 BFGS: 161 15:14:58 -387.185457 4.3591 BFGS: 162 15:14:58 -387.498118 4.4378 BFGS: 163 15:14:58 -387.816484 4.5236 BFGS: 164 15:14:58 -388.139082 4.6014 BFGS: 165 15:14:58 -388.468953 4.6816 BFGS: 166 15:14:58 -388.804112 4.7676 BFGS: 167 15:14:58 -389.144391 4.8463 BFGS: 168 15:14:58 -389.490652 4.9312 BFGS: 169 15:14:58 -389.841864 5.0092 BFGS: 170 15:14:58 -390.198993 5.0880 BFGS: 171 15:14:58 -390.561451 5.1773 BFGS: 172 15:14:58 -390.927443 5.2523 BFGS: 173 15:14:58 -391.299805 5.3335 BFGS: 174 15:14:58 -391.675560 5.4068 BFGS: 175 15:14:58 -392.056457 5.4833 BFGS: 176 15:14:58 -392.439393 5.5516 BFGS: 177 15:14:58 -392.828788 5.6294 BFGS: 178 15:14:58 -393.218874 5.6936 BFGS: 179 15:14:58 -393.615066 5.7584 BFGS: 180 15:14:58 -394.012887 5.8206 BFGS: 181 15:14:58 -394.413921 5.8793 BFGS: 182 15:14:58 -394.816314 5.9364 BFGS: 183 15:14:58 -395.221260 5.9893 BFGS: 184 15:14:58 -395.626970 6.0496 BFGS: 185 15:14:58 -396.033440 6.0942 BFGS: 186 15:14:58 -396.441615 6.1400 BFGS: 187 15:14:59 -396.854781 6.1813 BFGS: 188 15:14:59 -397.260995 6.2235 BFGS: 189 15:14:59 -397.636186 6.1849 BFGS: 190 15:14:59 -398.016995 6.1811 BFGS: 191 15:14:59 -398.376817 6.1463 BFGS: 192 15:14:59 -398.824100 6.2490 BFGS: 193 15:14:59 -399.263397 6.3283 BFGS: 194 15:14:59 -399.702263 6.4054 BFGS: 195 15:14:59 -400.138442 6.4791 BFGS: 196 15:14:59 -400.574110 6.5752 BFGS: 197 15:14:59 -401.005554 6.6437 BFGS: 198 15:14:59 -401.439218 6.7114 BFGS: 199 15:14:59 -401.870212 6.7780 BFGS: 200 15:14:59 -402.300141 6.8423 BFGS: 201 15:14:59 -402.727583 6.9055 BFGS: 202 15:14:59 -403.153488 6.9669 BFGS: 203 15:14:59 -403.577081 7.0271 BFGS: 204 15:14:59 -403.998909 7.0858 BFGS: 205 15:14:59 -404.418659 7.1453 BFGS: 206 15:14:59 -404.836195 7.2017 BFGS: 207 15:14:59 -405.253259 7.2583 BFGS: 208 15:14:59 -405.667186 7.3128 BFGS: 209 15:14:59 -406.079554 7.3663 BFGS: 210 15:14:59 -406.489828 7.4190 BFGS: 211 15:14:59 -406.898473 7.4709 BFGS: 212 15:14:59 -407.305242 7.5222 BFGS: 213 15:14:59 -407.710409 7.5727 BFGS: 214 15:14:59 -408.113867 7.6227 BFGS: 215 15:14:59 -408.515983 7.6720 BFGS: 216 15:14:59 -408.918612 7.7218 BFGS: 217 15:14:59 -409.317369 7.7773 BFGS: 218 15:14:59 -409.716158 7.8319 BFGS: 219 15:14:59 -410.112272 7.8798 BFGS: 220 15:14:59 -410.508577 7.9326 BFGS: 221 15:14:59 -410.904363 7.9815 BFGS: 222 15:14:59 -411.298338 8.0284 BFGS: 223 15:14:59 -411.691187 8.0755 BFGS: 224 15:14:59 -412.083002 8.1224 BFGS: 225 15:15:00 -412.473819 8.1692 BFGS: 226 15:15:00 -412.863735 8.2159 BFGS: 227 15:15:00 -413.252795 8.2626 BFGS: 228 15:15:00 -413.641076 8.3093 BFGS: 229 15:15:00 -414.028629 8.3560 BFGS: 230 15:15:00 -414.415523 8.4027 BFGS: 231 15:15:00 -414.801814 8.4495 BFGS: 232 15:15:00 -415.187683 8.5002 BFGS: 233 15:15:00 -415.573453 8.5468 BFGS: 234 15:15:00 -415.958881 8.5925 BFGS: 235 15:15:00 -416.344264 8.6381 BFGS: 236 15:15:00 -416.729611 8.6873 BFGS: 237 15:15:00 -417.113404 8.7338 BFGS: 238 15:15:00 -417.498573 8.7804 BFGS: 239 15:15:00 -417.882943 8.8278 BFGS: 240 15:15:00 -418.267583 8.8752 BFGS: 241 15:15:00 -418.651895 8.9846 BFGS: 242 15:15:00 -419.036249 9.1431 BFGS: 243 15:15:00 -419.420488 9.3008 BFGS: 244 15:15:00 -419.804764 9.4575 BFGS: 245 15:15:00 -420.189058 9.6132 BFGS: 246 15:15:00 -420.573452 9.7679 BFGS: 247 15:15:00 -420.957977 9.9218 BFGS: 248 15:15:00 -421.343132 10.0722 BFGS: 249 15:15:00 -421.728186 10.2244 BFGS: 250 15:15:00 -422.113007 10.3815 BFGS: 251 15:15:00 -422.499661 10.5306 BFGS: 252 15:15:00 -422.886321 10.6796 BFGS: 253 15:15:00 -423.273544 10.8275 BFGS: 254 15:15:00 -423.661195 10.9745 BFGS: 255 15:15:00 -424.049452 11.1206 BFGS: 256 15:15:00 -424.438324 11.2657 BFGS: 257 15:15:00 -424.827910 11.4099 BFGS: 258 15:15:00 -425.218303 11.5508 BFGS: 259 15:15:00 -425.609868 11.6921 BFGS: 260 15:15:00 -426.001954 11.8335 BFGS: 261 15:15:01 -426.394666 11.9779 BFGS: 262 15:15:01 -426.789350 12.1170 BFGS: 263 15:15:01 -427.185779 12.2498 BFGS: 264 15:15:01 -427.580441 12.4006 BFGS: 265 15:15:01 -427.978411 12.5443 BFGS: 266 15:15:01 -428.378810 12.6830 BFGS: 267 15:15:01 -428.781343 12.8150 BFGS: 268 15:15:01 -429.185628 12.9483 BFGS: 269 15:15:01 -429.591598 13.0806 BFGS: 270 15:15:01 -429.997963 13.2187 BFGS: 271 15:15:01 -430.407351 13.3473 BFGS: 272 15:15:01 -430.817772 13.4865 BFGS: 273 15:15:01 -431.230366 13.6203 BFGS: 274 15:15:01 -431.646071 13.7548 BFGS: 275 15:15:01 -432.065702 13.8805 BFGS: 276 15:15:01 -432.487349 14.0058 BFGS: 277 15:15:01 -432.911331 14.1299 BFGS: 278 15:15:01 -433.337647 14.2529 BFGS: 279 15:15:01 -433.766403 14.3749 BFGS: 280 15:15:01 -434.198076 14.4958 BFGS: 281 15:15:01 -434.630847 14.6229 BFGS: 282 15:15:01 -435.068144 14.7409 BFGS: 283 15:15:01 -435.508071 14.8588 BFGS: 284 15:15:01 -435.950922 14.9755 BFGS: 285 15:15:01 -436.396787 15.0911 BFGS: 286 15:15:01 -436.845757 15.2057 BFGS: 287 15:15:01 -437.297944 15.3192 BFGS: 288 15:15:01 -437.753592 15.4292 BFGS: 289 15:15:01 -438.212069 15.5430 BFGS: 290 15:15:01 -438.674752 15.6529 BFGS: 291 15:15:01 -439.141030 15.7622 BFGS: 292 15:15:01 -439.611091 15.8702 BFGS: 293 15:15:01 -440.085059 15.9772 BFGS: 294 15:15:01 -440.563051 16.0831 BFGS: 295 15:15:01 -441.045200 16.1878 BFGS: 296 15:15:01 -441.531637 16.2915 BFGS: 297 15:15:02 -442.022625 16.3940 BFGS: 298 15:15:02 -442.517777 16.4967 BFGS: 299 15:15:02 -443.018330 16.5980 BFGS: 300 15:15:02 -443.521558 16.7055 BFGS: 301 15:15:02 -444.032374 16.8027 BFGS: 302 15:15:02 -444.548103 16.9000 BFGS: 303 15:15:02 -445.069196 16.9959 BFGS: 304 15:15:02 -445.596330 17.0908 BFGS: 305 15:15:02 -446.128156 17.1876 BFGS: 306 15:15:02 -446.667582 17.2800 BFGS: 307 15:15:02 -447.212772 17.3710 BFGS: 308 15:15:02 -447.764833 17.4611 BFGS: 309 15:15:02 -448.321599 17.5545 BFGS: 310 15:15:02 -448.887156 17.6415 BFGS: 311 15:15:02 -449.459404 17.7275 BFGS: 312 15:15:02 -450.038974 17.8124 BFGS: 313 15:15:02 -450.625978 17.8959 BFGS: 314 15:15:02 -451.220731 17.9782 BFGS: 315 15:15:02 -451.823473 18.0591 BFGS: 316 15:15:02 -452.434510 18.1387 BFGS: 317 15:15:02 -453.054135 18.2169 BFGS: 318 15:15:02 -453.682674 18.2937 BFGS: 319 15:15:02 -454.320457 18.3691 BFGS: 320 15:15:02 -454.968303 18.4431 BFGS: 321 15:15:02 -455.624749 18.5206 BFGS: 322 15:15:02 -456.293945 18.5916 BFGS: 323 15:15:02 -456.973594 18.6610 BFGS: 324 15:15:02 -457.664576 18.7292 BFGS: 325 15:15:02 -458.367205 18.7955 BFGS: 326 15:15:02 -459.082034 18.8603 BFGS: 327 15:15:02 -459.809537 18.9232 BFGS: 328 15:15:02 -460.550279 18.9845 BFGS: 329 15:15:02 -461.305107 19.0440 BFGS: 330 15:15:02 -462.073769 19.1032 BFGS: 331 15:15:02 -462.859983 19.1550 BFGS: 332 15:15:03 -463.660215 19.2092 BFGS: 333 15:15:03 -464.476979 19.2608 BFGS: 334 15:15:03 -465.310866 19.3107 BFGS: 335 15:15:03 -466.163370 19.3597 BFGS: 336 15:15:03 -467.034973 19.4058 BFGS: 337 15:15:03 -467.926274 19.4490 BFGS: 338 15:15:03 -468.838099 19.4905 BFGS: 339 15:15:03 -469.771440 19.5293 BFGS: 340 15:15:03 -470.727208 19.5661 BFGS: 341 15:15:03 -471.706460 19.6003 BFGS: 342 15:15:03 -472.710193 19.6323 BFGS: 343 15:15:03 -473.739516 19.6616 BFGS: 344 15:15:03 -474.795581 19.6849 BFGS: 345 15:15:03 -475.878949 19.9131 BFGS: 346 15:15:03 -476.990573 20.1360 BFGS: 347 15:15:03 -478.132970 20.3641 BFGS: 348 15:15:03 -479.306412 20.6007 BFGS: 349 15:15:03 -480.511505 20.8344 BFGS: 350 15:15:03 -481.750622 21.0722 BFGS: 351 15:15:03 -483.024340 21.3131 BFGS: 352 15:15:03 -484.333157 21.5562 BFGS: 353 15:15:03 -485.678182 21.8012 BFGS: 354 15:15:03 -487.059754 22.0472 BFGS: 355 15:15:03 -488.478939 22.3115 BFGS: 356 15:15:03 -489.931462 22.5544 BFGS: 357 15:15:03 -491.424221 22.7982 BFGS: 358 15:15:03 -492.953135 23.0494 BFGS: 359 15:15:03 -494.517693 23.2863 BFGS: 360 15:15:03 -496.116815 23.5175 BFGS: 361 15:15:03 -497.749538 23.7420 BFGS: 362 15:15:03 -499.412334 23.9568 BFGS: 363 15:15:03 -501.102453 24.1603 BFGS: 364 15:15:03 -502.815481 24.3729 BFGS: 365 15:15:03 -504.543690 24.5765 BFGS: 366 15:15:04 -506.279183 24.7283 BFGS: 367 15:15:04 -508.018154 24.8584 BFGS: 368 15:15:04 -509.753101 24.9768 BFGS: 369 15:15:04 -511.467356 25.0547 BFGS: 370 15:15:04 -512.955925 25.2197 BFGS: 371 15:15:04 -514.722369 25.2939 BFGS: 372 15:15:04 -516.415225 25.1711 BFGS: 373 15:15:04 -518.118638 25.1733 BFGS: 374 15:15:04 -519.713451 25.1466 BFGS: 375 15:15:04 -521.219996 25.1247 BFGS: 376 15:15:04 -522.646070 25.0880 BFGS: 377 15:15:04 -524.006679 25.0521 BFGS: 378 15:15:04 -525.312995 25.0509 BFGS: 379 15:15:04 -526.574006 25.0212 BFGS: 380 15:15:04 -527.803007 24.9980 BFGS: 381 15:15:04 -529.004415 24.9797 BFGS: 382 15:15:04 -530.184181 24.9667 BFGS: 383 15:15:04 -531.347214 24.9587 BFGS: 384 15:15:04 -532.497493 24.9552 BFGS: 385 15:15:04 -533.638304 24.9556 BFGS: 386 15:15:04 -534.772353 24.9591 BFGS: 387 15:15:04 -535.902386 24.9846 BFGS: 388 15:15:04 -537.029204 24.9987 BFGS: 389 15:15:04 -538.156055 25.0046 BFGS: 390 15:15:04 -539.283115 25.0031 BFGS: 391 15:15:04 -540.411126 24.9970 BFGS: 392 15:15:04 -541.541156 24.9927 BFGS: 393 15:15:04 -542.671326 24.9860 BFGS: 394 15:15:04 -543.802268 24.9707 BFGS: 395 15:15:04 -544.936293 24.9531 BFGS: 396 15:15:04 -546.071965 24.9304 BFGS: 397 15:15:04 -547.209838 24.9012 BFGS: 398 15:15:05 -548.350833 24.8701 BFGS: 399 15:15:05 -549.492726 24.8307 BFGS: 400 15:15:05 -550.637302 24.7864 BFGS: 401 15:15:05 -551.784451 24.7362 BFGS: 402 15:15:05 -552.934272 24.6800 BFGS: 403 15:15:05 -554.086841 24.6174 BFGS: 404 15:15:05 -555.243158 24.5702 BFGS: 405 15:15:05 -556.400783 24.4912 BFGS: 406 15:15:05 -557.562932 24.4076 BFGS: 407 15:15:05 -558.728848 24.3323 BFGS: 408 15:15:05 -559.897918 24.2320 BFGS: 409 15:15:05 -561.071662 24.1259 BFGS: 410 15:15:05 -562.248998 24.0157 BFGS: 411 15:15:05 -563.429105 23.9004 BFGS: 412 15:15:05 -564.614600 23.7727 BFGS: 413 15:15:05 -565.800922 23.6419 BFGS: 414 15:15:05 -566.986823 23.4769 BFGS: 415 15:15:05 -568.173847 23.3017 BFGS: 416 15:15:05 -569.360923 23.1125 BFGS: 417 15:15:05 -570.548116 22.9105 BFGS: 418 15:15:05 -571.735099 22.6948 BFGS: 419 15:15:05 -572.921639 22.4656 BFGS: 420 15:15:05 -574.108196 22.2374 BFGS: 421 15:15:05 -575.293263 21.9784 BFGS: 422 15:15:05 -576.477246 21.7116 BFGS: 423 15:15:05 -577.659009 21.4294 BFGS: 424 15:15:05 -578.838112 21.1356 BFGS: 425 15:15:05 -580.013361 20.8261 BFGS: 426 15:15:05 -581.184057 20.4905 BFGS: 427 15:15:05 -582.348589 20.1371 BFGS: 428 15:15:05 -583.506734 19.7888 BFGS: 429 15:15:05 -584.656166 19.3989 BFGS: 430 15:15:06 -585.795515 19.0128 BFGS: 431 15:15:06 -586.922818 18.5801 BFGS: 432 15:15:06 -588.037594 18.1604 BFGS: 433 15:15:06 -589.134310 17.7126 BFGS: 434 15:15:06 -590.213081 17.4117 BFGS: 435 15:15:06 -591.270015 17.2142 BFGS: 436 15:15:06 -592.303870 17.0118 BFGS: 437 15:15:06 -593.310673 16.8118 BFGS: 438 15:15:06 -594.288768 16.6078 BFGS: 439 15:15:06 -595.234677 16.4055 BFGS: 440 15:15:06 -596.147018 16.2020 BFGS: 441 15:15:06 -597.023645 16.1552 BFGS: 442 15:15:06 -597.862462 16.5534 BFGS: 443 15:15:06 -598.662215 16.9402 BFGS: 444 15:15:06 -599.423172 17.3183 BFGS: 445 15:15:06 -600.144860 17.6819 BFGS: 446 15:15:06 -600.828254 18.0389 BFGS: 447 15:15:06 -601.474829 18.3785 BFGS: 448 15:15:06 -602.087747 18.7094 BFGS: 449 15:15:06 -602.667311 19.0261 BFGS: 450 15:15:06 -603.218644 19.3357 BFGS: 451 15:15:06 -603.742390 19.6242 BFGS: 452 15:15:06 -604.243838 19.9153 BFGS: 453 15:15:06 -604.723326 20.1759 BFGS: 454 15:15:06 -605.186018 20.4526 BFGS: 455 15:15:06 -605.629050 20.6918 BFGS: 456 15:15:06 -606.047462 20.9480 BFGS: 457 15:15:06 -606.459180 21.1716 BFGS: 458 15:15:06 -606.844691 21.4075 BFGS: 459 15:15:06 -607.225362 21.6154 BFGS: 460 15:15:07 -607.578489 21.8274 BFGS: 461 15:15:07 -607.917152 22.0176 BFGS: 462 15:15:07 -608.224128 22.1978 BFGS: 463 15:15:07 -608.509409 22.3645 BFGS: 464 15:15:07 -608.759929 22.5248 BFGS: 465 15:15:07 -608.973670 22.6586 BFGS: 466 15:15:07 -609.142840 22.7806 BFGS: 467 15:15:07 -609.259252 22.8567 BFGS: 468 15:15:07 -609.311892 22.8812 BFGS: 469 15:15:07 -609.347162 22.8166 BFGS: 470 15:15:07 -609.469545 22.5209 BFGS: 471 15:15:07 -609.532680 22.3457 BFGS: 472 15:15:07 -609.602263 22.2705 BFGS: 473 15:15:07 -609.692150 22.2372 BFGS: 474 15:15:07 -609.838471 22.2412 BFGS: 475 15:15:07 -610.054400 22.2428 BFGS: 476 15:15:07 -610.351368 22.2434 BFGS: 477 15:15:07 -610.736686 22.2339 BFGS: 478 15:15:07 -611.225281 22.2031 BFGS: 479 15:15:07 -611.814756 22.1521 BFGS: 480 15:15:07 -612.518516 22.0732 BFGS: 481 15:15:07 -613.336999 21.9666 BFGS: 482 15:15:07 -614.273627 21.8308 BFGS: 483 15:15:07 -615.323124 21.6699 BFGS: 484 15:15:07 -616.504016 21.4745 BFGS: 485 15:15:07 -617.824463 21.2414 BFGS: 486 15:15:07 -619.283884 20.9700 BFGS: 487 15:15:07 -620.899008 20.6544 BFGS: 488 15:15:07 -622.687074 20.4938 BFGS: 489 15:15:08 -624.647389 21.1321 BFGS: 490 15:15:08 -626.838864 21.8070 BFGS: 491 15:15:08 -629.266814 22.5275 BFGS: 492 15:15:08 -632.007578 23.3026 BFGS: 493 15:15:08 -635.078163 24.1413 BFGS: 494 15:15:08 -637.950469 24.8912 BFGS: 495 15:15:08 -640.695742 25.5583 BFGS: 496 15:15:08 -643.351988 26.1466 BFGS: 497 15:15:08 -645.938563 26.6845 BFGS: 498 15:15:08 -648.482785 27.1643 BFGS: 499 15:15:08 -650.988595 27.5906 BFGS: 500 15:15:08 -653.465370 27.9744 BFGS: 501 15:15:08 -655.909487 28.3167 BFGS: 502 15:15:08 -658.333175 28.6302 BFGS: 503 15:15:08 -660.732664 28.9062 BFGS: 504 15:15:08 -663.106171 29.1514 BFGS: 505 15:15:08 -665.446802 29.3668 BFGS: 506 15:15:08 -667.708066 29.5484 BFGS: 507 15:15:08 -669.921931 29.6848 BFGS: 508 15:15:08 -672.018979 29.7573 BFGS: 509 15:15:08 -673.828438 29.6697 BFGS: 510 15:15:08 -674.298753 29.2995 BFGS: 511 15:15:08 -674.342352 29.0158 BFGS: 512 15:15:08 -674.361474 28.8614 BFGS: 513 15:15:08 -674.372799 28.8762 BFGS: 514 15:15:08 -674.384106 29.0721 BFGS: 515 15:15:08 -674.388993 29.1987 BFGS: 516 15:15:08 -674.394448 29.3684 BFGS: 517 15:15:09 -674.405801 29.5305 BFGS: 518 15:15:09 -674.438761 29.8306 BFGS: 519 15:15:09 -674.527834 30.2603 BFGS: 520 15:15:09 -674.763230 30.8470 BFGS: 521 15:15:09 -675.251950 31.3216 BFGS: 522 15:15:09 -675.946562 31.3756 BFGS: 523 15:15:09 -676.838742 31.0979 BFGS: 524 15:15:09 -677.932227 30.4927 BFGS: 525 15:15:09 -679.195038 29.6338 BFGS: 526 15:15:09 -680.625732 28.4887 BFGS: 527 15:15:09 -682.220737 27.0780 BFGS: 528 15:15:09 -683.964930 25.3727 BFGS: 529 15:15:09 -685.854260 23.3606 BFGS: 530 15:15:09 -687.921526 20.8946 BFGS: 531 15:15:09 -690.115157 17.9442 BFGS: 532 15:15:09 -692.508727 14.0463 BFGS: 533 15:15:09 -694.983359 8.4306 BFGS: 534 15:15:09 -696.505106 4.4152 BFGS: 535 15:15:09 -696.674232 3.3318 BFGS: 536 15:15:09 -696.789723 0.7785 BFGS: 537 15:15:09 -696.798865 0.1962 BFGS: 538 15:15:09 -696.801056 0.0425 BFGS: 539 15:15:09 -696.801116 0.0076 BFGS: 540 15:15:09 -696.801117 0.0026 BFGS: 541 15:15:09 -696.801117 0.0001 BFGS: 542 15:15:09 -696.801117 0.0001 BFGS: 543 15:15:09 -696.801117 0.0000 BFGS: 544 15:15:09 -696.801117 0.0000 BFGS: 545 15:15:10 -696.801117 0.0000 BFGS: 546 15:15:10 -696.801117 0.0000 Minimization converged after 546 steps. Maximum force component: 3.0864801382833166e-09 eV/Angstrom Maximum stress component: 2.5067021879823566e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[3.33333330e-01 6.66666670e-01 7.49958152e-01] [6.66666663e-01 3.33333337e-01 7.49958152e-01] [6.66666663e-01 3.33333337e-01 2.50041848e-01] [3.33333330e-01 6.66666670e-01 2.50041848e-01] [7.86008878e-01 3.33333361e-09 2.44252034e-34] [9.99999997e-01 7.86008884e-01 5.61962056e-34] [2.13991116e-01 2.13991122e-01 8.49289007e-34] [2.13991116e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.13991122e-01 0.00000000e+00] [7.86008878e-01 7.86008884e-01 0.00000000e+00] [8.84763376e-01 7.69526761e-01 5.00000000e-01] [2.30473239e-01 1.15236624e-01 5.00000000e-01] [8.84763376e-01 1.15236624e-01 5.00000000e-01] [1.15236618e-01 2.30473245e-01 5.00000000e-01] [7.69526755e-01 8.84763382e-01 5.00000000e-01] [1.15236618e-01 8.84763382e-01 5.00000000e-01] [3.98198741e-01 3.33333361e-09 7.48647416e-01] [9.99999997e-01 3.98198748e-01 7.48647416e-01] [6.01801252e-01 6.01801259e-01 7.48647416e-01] [6.01801252e-01 3.33333361e-09 7.48647416e-01] [9.99999997e-01 6.01801259e-01 7.48647416e-01] [3.98198741e-01 3.98198748e-01 7.48647416e-01] [9.99999997e-01 3.98198748e-01 2.51352584e-01] [3.98198741e-01 3.33333361e-09 2.51352584e-01] [6.01801252e-01 6.01801259e-01 2.51352584e-01] [9.99999997e-01 6.01801259e-01 2.51352584e-01] [6.01801252e-01 3.33333361e-09 2.51352584e-01] [3.98198741e-01 3.98198748e-01 2.51352584e-01] [7.84218362e-01 5.68436735e-01 7.53643321e-01] [4.31563265e-01 2.15781638e-01 7.53643321e-01] [7.84218362e-01 2.15781638e-01 7.53643321e-01] [2.15781631e-01 4.31563272e-01 7.53643321e-01] [5.68436728e-01 7.84218369e-01 7.53643321e-01] [2.15781631e-01 7.84218369e-01 7.53643321e-01] [5.68436728e-01 7.84218369e-01 2.46356679e-01] [2.15781631e-01 4.31563272e-01 2.46356679e-01] [2.15781631e-01 7.84218369e-01 2.46356679e-01] [4.31563265e-01 2.15781638e-01 2.46356679e-01] [7.84218362e-01 5.68436735e-01 2.46356679e-01] [7.84218362e-01 2.15781638e-01 2.46356679e-01]] cellpar = Cell([[10.364105853815659, 6.783877411209083e-18, -2.6197353812896068e-36], [-5.182052926907829, 8.975578956915395, 9.692798175492353e-36], [-3.863486507221449e-36, -1.3514764240958598e-34, 4.184452129909611]]) forces = [[ 1.36263965e-30 -2.36016111e-30 -3.08648014e-09] [-2.72527931e-30 4.72032223e-30 -3.08648014e-09] [-1.09011172e-29 -9.96929487e-44 3.08648014e-09] [-8.17583793e-30 4.72032223e-30 3.08648014e-09] [-1.80099638e-09 -1.18357153e-27 -1.10031690e-30] [ 9.00498190e-10 -1.55970862e-09 2.20063380e-30] [ 9.00498190e-10 1.55970862e-09 -5.50158449e-31] [ 1.80099638e-09 1.18357153e-27 -1.10031690e-30] [-9.00498190e-10 1.55970862e-09 1.10031690e-30] [-9.00498190e-10 -1.55970862e-09 5.50158449e-31] [ 4.09829001e-28 5.20343706e-11 4.85985934e-47] [-4.50630868e-11 -2.60171853e-11 -1.29086987e-47] [ 4.50630868e-11 -2.60171853e-11 -3.56898946e-47] [-4.09829001e-28 -5.20343706e-11 -4.85985934e-47] [ 4.50630868e-11 2.60171853e-11 1.29086987e-47] [-4.50630868e-11 2.60171853e-11 3.56898946e-47] [-1.42843807e-09 -9.72753874e-28 -8.67886474e-10] [ 7.14219036e-10 -1.23706366e-09 -8.67886474e-10] [ 7.14219036e-10 1.23706366e-09 -8.67886474e-10] [ 1.42843807e-09 8.78347429e-28 -8.67886474e-10] [-7.14219036e-10 1.23706366e-09 -8.67886474e-10] [-7.14219036e-10 -1.23706366e-09 -8.67886474e-10] [ 7.14219036e-10 -1.23706366e-09 8.67886474e-10] [-1.42843807e-09 -9.16110007e-28 8.67886474e-10] [ 7.14219036e-10 1.23706366e-09 8.67886474e-10] [-7.14219036e-10 1.23706366e-09 8.67886474e-10] [ 1.42843807e-09 7.93381629e-28 8.67886474e-10] [-7.14219036e-10 -1.23706366e-09 8.67886474e-10] [ 8.48251095e-26 5.43839350e-10 7.42609402e-10] [-4.70978692e-10 -2.71919675e-10 7.42609402e-10] [ 4.70978692e-10 -2.71919675e-10 7.42609402e-10] [-1.78486452e-26 -5.43839350e-10 7.42609402e-10] [ 4.70978692e-10 2.71919675e-10 7.42609402e-10] [-4.70978692e-10 2.71919675e-10 7.42609402e-10] [ 4.70978692e-10 2.71919675e-10 -7.42609402e-10] [-1.78486452e-26 -5.43839350e-10 -7.42609402e-10] [-4.70978692e-10 2.71919675e-10 -7.42609402e-10] [-4.70978692e-10 -2.71919675e-10 -7.42609402e-10] [ 8.48251095e-26 5.43839350e-10 -7.42609402e-10] [ 4.70978692e-10 -2.71919675e-10 -7.42609402e-10]] stress = [-2.50670219e-11 -2.50670219e-11 1.75686380e-11 -1.05019359e-32 -7.63809424e-47 3.14342364e-27] energy per atom = -17.420027919144584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0