element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 10:39:34 -270.110516 0.329599 BFGS: 1 10:39:34 -270.114841 0.190435 BFGS: 2 10:39:34 -270.119397 0.177237 BFGS: 3 10:39:34 -270.121664 0.183361 BFGS: 4 10:39:34 -270.128579 0.186865 BFGS: 5 10:39:34 -270.136909 0.214190 BFGS: 6 10:39:34 -270.147819 0.201709 BFGS: 7 10:39:34 -270.155784 0.138155 BFGS: 8 10:39:34 -270.160348 0.106292 BFGS: 9 10:39:34 -270.162749 0.068058 BFGS: 10 10:39:34 -270.164105 0.047342 BFGS: 11 10:39:35 -270.164778 0.021668 BFGS: 12 10:39:35 -270.165092 0.012273 BFGS: 13 10:39:35 -270.165273 0.016029 BFGS: 14 10:39:35 -270.165414 0.020243 BFGS: 15 10:39:35 -270.165570 0.025291 BFGS: 16 10:39:35 -270.175951 0.188408 BFGS: 17 10:39:35 -270.243894 0.350833 BFGS: 18 10:39:35 -270.501066 0.764295 BFGS: 19 10:39:35 -271.406419 1.456784 BFGS: 20 10:39:35 -273.344807 2.521243 BFGS: 21 10:39:35 -276.917935 4.140852 BFGS: 22 10:39:35 -283.256406 6.337420 BFGS: 23 10:39:36 -292.850377 8.457183 BFGS: 24 10:39:36 -306.178456 9.665408 BFGS: 25 10:39:36 -321.569706 14.149417 BFGS: 26 10:39:36 -337.583331 21.516675 BFGS: 27 10:39:36 -348.280544 19.773367 BFGS: 28 10:39:36 -357.490577 18.340133 BFGS: 29 10:39:36 -365.944501 20.372060 BFGS: 30 10:39:36 -374.004081 23.608644 BFGS: 31 10:39:36 -381.168061 27.647431 BFGS: 32 10:39:36 -387.435100 30.190419 BFGS: 33 10:39:36 -393.338612 32.489838 BFGS: 34 10:39:36 -398.368997 34.699188 BFGS: 35 10:39:36 -403.157280 36.623506 BFGS: 36 10:39:36 -408.331827 36.944357 BFGS: 37 10:39:36 -413.411632 36.966401 BFGS: 38 10:39:37 -416.663486 36.760256 BFGS: 39 10:39:37 -418.770507 36.498216 BFGS: 40 10:39:37 -421.478433 35.917144 BFGS: 41 10:39:37 -423.870724 35.279950 BFGS: 42 10:39:37 -425.908016 34.493081 BFGS: 43 10:39:37 -427.597557 33.580424 BFGS: 44 10:39:37 -428.971269 32.565286 BFGS: 45 10:39:37 -430.092174 31.461039 BFGS: 46 10:39:37 -431.035468 30.297565 BFGS: 47 10:39:37 -431.885723 29.168992 BFGS: 48 10:39:37 -433.177043 27.703265 BFGS: 49 10:39:37 -435.029331 26.265697 BFGS: 50 10:39:37 -436.899860 24.686111 BFGS: 51 10:39:37 -438.551781 23.291914 BFGS: 52 10:39:37 -440.102609 22.200023 BFGS: 53 10:39:38 -441.319778 21.452259 BFGS: 54 10:39:38 -442.332360 20.906280 BFGS: 55 10:39:38 -443.239465 20.541253 BFGS: 56 10:39:38 -444.131758 20.350531 BFGS: 57 10:39:38 -445.129580 20.352101 BFGS: 58 10:39:38 -446.282822 20.055353 BFGS: 59 10:39:38 -447.313610 17.707334 BFGS: 60 10:39:38 -448.069372 21.558467 BFGS: 61 10:39:38 -448.649506 23.084655 BFGS: 62 10:39:38 -449.393704 24.943119 BFGS: 63 10:39:38 -450.265211 24.254277 BFGS: 64 10:39:38 -451.271267 24.793260 BFGS: 65 10:39:38 -452.441603 23.950787 BFGS: 66 10:39:38 -454.077188 23.903936 BFGS: 67 10:39:38 -455.718966 23.120592 BFGS: 68 10:39:38 -457.384427 21.468856 BFGS: 69 10:39:38 -458.909582 22.821165 BFGS: 70 10:39:38 -460.584646 22.245545 BFGS: 71 10:39:38 -462.341062 20.706908 BFGS: 72 10:39:38 -464.113514 19.185439 BFGS: 73 10:39:38 -465.908536 17.651153 BFGS: 74 10:39:38 -467.734386 16.172760 BFGS: 75 10:39:38 -469.602375 16.950352 BFGS: 76 10:39:38 -471.525941 18.414530 BFGS: 77 10:39:38 -473.517967 19.763348 BFGS: 78 10:39:38 -475.590546 20.979610 BFGS: 79 10:39:38 -477.756158 22.051045 BFGS: 80 10:39:38 -480.031821 22.970970 BFGS: 81 10:39:38 -482.443863 23.738987 BFGS: 82 10:39:38 -485.032358 24.360115 BFGS: 83 10:39:38 -487.716462 25.237822 BFGS: 84 10:39:38 -490.485333 27.326886 BFGS: 85 10:39:38 -493.367411 29.359183 BFGS: 86 10:39:39 -496.375883 31.147516 BFGS: 87 10:39:39 -499.503366 32.463158 BFGS: 88 10:39:39 -502.751496 33.039288 BFGS: 89 10:39:39 -506.132086 32.615786 BFGS: 90 10:39:39 -509.705708 30.968677 BFGS: 91 10:39:39 -513.243080 28.295403 BFGS: 92 10:39:39 -516.763492 24.941073 BFGS: 93 10:39:39 -520.264335 21.240526 BFGS: 94 10:39:39 -523.527307 17.678590 BFGS: 95 10:39:39 -526.600995 15.683248 BFGS: 96 10:39:39 -529.149298 14.193797 BFGS: 97 10:39:39 -531.225600 13.098250 BFGS: 98 10:39:39 -533.348625 12.294424 BFGS: 99 10:39:39 -536.309487 11.783095 BFGS: 100 10:39:39 -540.339570 12.281782 BFGS: 101 10:39:39 -545.682241 15.667339 BFGS: 102 10:39:39 -552.582853 21.713069 BFGS: 103 10:39:39 -560.965505 26.333246 BFGS: 104 10:39:39 -569.703773 28.231600 BFGS: 105 10:39:39 -577.650363 26.603511 BFGS: 106 10:39:39 -584.813191 21.628151 BFGS: 107 10:39:39 -588.982035 19.765123 BFGS: 108 10:39:39 -592.412020 20.646763 BFGS: 109 10:39:39 -597.440492 23.488159 BFGS: 110 10:39:39 -603.730056 23.580112 BFGS: 111 10:39:39 -609.361545 26.509500 BFGS: 112 10:39:39 -615.306700 53.583008 BFGS: 113 10:39:39 -621.945219 73.612798 BFGS: 114 10:39:39 -628.162570 61.209088 BFGS: 115 10:39:39 -631.407600 22.723663 BFGS: 116 10:39:39 -633.005263 22.341979 BFGS: 117 10:39:39 -634.313058 25.719594 BFGS: 118 10:39:39 -635.418825 27.950515 BFGS: 119 10:39:39 -636.486373 29.814218 BFGS: 120 10:39:39 -637.511724 31.222102 BFGS: 121 10:39:39 -638.506451 32.577633 BFGS: 122 10:39:40 -639.477762 34.424672 BFGS: 123 10:39:40 -640.423800 35.683950 BFGS: 124 10:39:40 -641.352475 36.435824 BFGS: 125 10:39:40 -642.258128 36.768320 BFGS: 126 10:39:40 -643.147537 36.724193 BFGS: 127 10:39:40 -644.014605 36.383724 BFGS: 128 10:39:40 -644.865115 35.791352 BFGS: 129 10:39:40 -645.694643 35.026025 BFGS: 130 10:39:40 -646.508484 34.132740 BFGS: 131 10:39:40 -647.304544 33.320734 BFGS: 132 10:39:40 -648.087734 33.221535 BFGS: 133 10:39:40 -648.857737 33.031618 BFGS: 134 10:39:40 -649.618829 32.847442 BFGS: 135 10:39:40 -650.371589 32.600853 BFGS: 136 10:39:40 -651.119463 32.352743 BFGS: 137 10:39:40 -651.863330 32.060046 BFGS: 138 10:39:40 -652.605837 31.759741 BFGS: 139 10:39:40 -653.347907 31.424894 BFGS: 140 10:39:40 -654.091580 31.077313 BFGS: 141 10:39:40 -654.837764 30.700055 BFGS: 142 10:39:40 -655.588119 30.305417 BFGS: 143 10:39:40 -656.343591 29.882376 BFGS: 144 10:39:40 -657.105675 29.437343 BFGS: 145 10:39:40 -657.875452 28.962442 BFGS: 146 10:39:40 -658.654473 28.460097 BFGS: 147 10:39:40 -659.444119 27.923659 BFGS: 148 10:39:40 -660.246267 27.352323 BFGS: 149 10:39:40 -661.062883 26.738866 BFGS: 150 10:39:40 -661.896619 26.078772 BFGS: 151 10:39:40 -662.750612 25.361954 BFGS: 152 10:39:40 -663.629207 25.667149 BFGS: 153 10:39:40 -664.538132 26.297573 BFGS: 154 10:39:40 -665.485838 27.146200 BFGS: 155 10:39:40 -666.484879 28.258798 BFGS: 156 10:39:40 -667.556081 29.726046 BFGS: 157 10:39:40 -668.736450 31.470012 BFGS: 158 10:39:40 -670.102140 32.576059 BFGS: 159 10:39:40 -671.534372 29.837670 BFGS: 160 10:39:40 -672.924637 23.348035 BFGS: 161 10:39:40 -674.240076 21.159933 BFGS: 162 10:39:41 -675.497224 21.765019 BFGS: 163 10:39:41 -676.705390 22.566120 BFGS: 164 10:39:41 -677.898234 26.011660 BFGS: 165 10:39:41 -679.062854 29.421185 BFGS: 166 10:39:41 -680.234370 32.045970 BFGS: 167 10:39:41 -681.389446 34.849767 BFGS: 168 10:39:41 -682.553779 37.058374 BFGS: 169 10:39:41 -683.714092 39.297518 BFGS: 170 10:39:41 -684.881001 41.181670 BFGS: 171 10:39:41 -686.048757 42.997547 BFGS: 172 10:39:41 -687.220838 44.579666 BFGS: 173 10:39:41 -688.394288 46.062544 BFGS: 174 10:39:41 -689.569886 47.372237 BFGS: 175 10:39:41 -690.745631 48.579778 BFGS: 176 10:39:41 -691.921196 49.651311 BFGS: 177 10:39:41 -693.094955 50.632282 BFGS: 178 10:39:41 -694.266133 51.511861 BFGS: 179 10:39:41 -695.433424 52.319734 BFGS: 180 10:39:41 -696.596104 53.050161 BFGS: 181 10:39:41 -697.753286 53.722975 BFGS: 182 10:39:41 -698.904552 54.336644 BFGS: 183 10:39:41 -700.049485 54.907274 BFGS: 184 10:39:41 -701.188082 55.436203 BFGS: 185 10:39:41 -702.320417 55.937912 BFGS: 186 10:39:41 -703.446889 56.415235 BFGS: 187 10:39:41 -704.567993 56.880364 BFGS: 188 10:39:41 -705.684471 57.335733 BFGS: 189 10:39:41 -706.797156 57.788388 BFGS: 190 10:39:41 -707.907063 58.234973 BFGS: 191 10:39:41 -709.015192 58.670914 BFGS: 192 10:39:42 -710.133434 59.070198 BFGS: 193 10:39:42 -711.275110 59.509894 BFGS: 194 10:39:42 -712.444665 59.939425 BFGS: 195 10:39:42 -713.643284 60.349215 BFGS: 196 10:39:42 -714.872602 60.692186 BFGS: 197 10:39:42 -716.133720 60.970796 BFGS: 198 10:39:42 -717.427384 61.156285 BFGS: 199 10:39:42 -718.753479 61.251369 BFGS: 200 10:39:42 -720.111269 61.238631 BFGS: 201 10:39:42 -721.499059 61.126013 BFGS: 202 10:39:42 -722.914441 60.910413 BFGS: 203 10:39:42 -724.354067 60.606351 BFGS: 204 10:39:42 -725.813908 60.220995 BFGS: 205 10:39:42 -727.289185 59.774817 BFGS: 206 10:39:42 -728.774807 59.280619 BFGS: 207 10:39:42 -730.265479 58.759633 BFGS: 208 10:39:42 -731.756224 58.223280 BFGS: 209 10:39:43 -733.242560 57.686893 BFGS: 210 10:39:43 -734.721007 57.153933 BFGS: 211 10:39:43 -736.189250 56.629881 BFGS: 212 10:39:43 -737.646789 56.106876 BFGS: 213 10:39:43 -739.095281 55.581159 BFGS: 214 10:39:43 -740.539644 55.034961 BFGS: 215 10:39:43 -741.989161 54.455006 BFGS: 216 10:39:43 -743.460827 53.801909 BFGS: 217 10:39:43 -744.985639 53.016116 BFGS: 218 10:39:43 -746.623123 51.939358 BFGS: 219 10:39:43 -748.480867 50.244779 BFGS: 220 10:39:43 -750.681293 47.461571 BFGS: 221 10:39:43 -753.241032 43.928329 BFGS: 222 10:39:43 -756.178456 40.306945 BFGS: 223 10:39:43 -759.458221 36.611970 BFGS: 224 10:39:43 -762.857157 35.008230 BFGS: 225 10:39:44 -765.951092 34.569424 BFGS: 226 10:39:44 -768.799596 36.997833 BFGS: 227 10:39:44 -771.437512 40.170822 BFGS: 228 10:39:44 -773.922754 42.138478 BFGS: 229 10:39:44 -776.346899 43.403374 BFGS: 230 10:39:44 -778.747664 44.131513 BFGS: 231 10:39:44 -781.138011 44.544262 BFGS: 232 10:39:44 -783.521213 44.746179 BFGS: 233 10:39:44 -785.897582 44.815480 BFGS: 234 10:39:44 -788.267645 44.794010 BFGS: 235 10:39:44 -790.632096 44.721744 BFGS: 236 10:39:44 -792.992304 44.620335 BFGS: 237 10:39:44 -795.341889 44.520125 BFGS: 238 10:39:44 -797.616147 44.615356 BFGS: 239 10:39:44 -799.740046 45.260746 BFGS: 240 10:39:44 -801.662118 46.219321 BFGS: 241 10:39:45 -803.483514 47.438986 BFGS: 242 10:39:45 -805.258650 48.678222 BFGS: 243 10:39:45 -807.013958 49.899594 BFGS: 244 10:39:45 -808.760543 51.040849 BFGS: 245 10:39:45 -810.502845 52.102587 BFGS: 246 10:39:45 -812.241541 53.069989 BFGS: 247 10:39:45 -813.975702 53.951619 BFGS: 248 10:39:45 -815.703392 54.747240 BFGS: 249 10:39:45 -817.422403 55.466356 BFGS: 250 10:39:45 -819.130465 56.113909 BFGS: 251 10:39:45 -820.825889 56.700967 BFGS: 252 10:39:45 -822.509770 57.246930 BFGS: 253 10:39:45 -824.176227 57.716037 BFGS: 254 10:39:45 -825.827284 58.168158 BFGS: 255 10:39:46 -827.464811 58.549195 BFGS: 256 10:39:46 -829.093364 58.913755 BFGS: 257 10:39:46 -830.717499 59.218249 BFGS: 258 10:39:46 -832.344259 59.515007 BFGS: 259 10:39:46 -833.981286 59.765573 BFGS: 260 10:39:46 -835.639562 60.021392 BFGS: 261 10:39:46 -837.332303 60.246790 BFGS: 262 10:39:46 -839.078552 60.495977 BFGS: 263 10:39:46 -840.903791 60.732731 BFGS: 264 10:39:46 -842.846593 61.020933 BFGS: 265 10:39:46 -844.906176 61.246221 BFGS: 266 10:39:46 -847.072781 61.517997 BFGS: 267 10:39:46 -849.374722 61.764734 BFGS: 268 10:39:46 -851.841779 62.081960 BFGS: 269 10:39:46 -854.495803 62.341721 BFGS: 270 10:39:46 -857.338480 62.591330 BFGS: 271 10:39:46 -860.339906 62.490780 BFGS: 272 10:39:46 -863.528102 61.451921 BFGS: 273 10:39:47 -866.630723 60.744073 BFGS: 274 10:39:47 -869.653559 59.669346 BFGS: 275 10:39:47 -872.548808 58.771078 BFGS: 276 10:39:47 -875.415656 57.637873 BFGS: 277 10:39:47 -878.222053 56.618506 BFGS: 278 10:39:47 -881.042541 55.408064 BFGS: 279 10:39:47 -883.828932 54.201451 BFGS: 280 10:39:47 -886.636440 52.880423 BFGS: 281 10:39:47 -889.434671 51.478358 BFGS: 282 10:39:47 -892.237446 50.087082 BFGS: 283 10:39:47 -894.944127 52.036652 BFGS: 284 10:39:47 -898.049429 42.504204 BFGS: 285 10:39:47 -901.133090 33.671924 BFGS: 286 10:39:47 -904.175765 25.834795 BFGS: 287 10:39:47 -907.156928 25.909535 BFGS: 288 10:39:47 -910.068271 25.906767 BFGS: 289 10:39:47 -912.940471 25.850772 BFGS: 290 10:39:48 -915.804923 25.770111 BFGS: 291 10:39:48 -918.673733 26.334116 BFGS: 292 10:39:48 -921.547792 28.252802 BFGS: 293 10:39:48 -924.422579 30.074460 BFGS: 294 10:39:48 -927.295099 31.800267 BFGS: 295 10:39:48 -930.161874 33.412447 BFGS: 296 10:39:48 -933.022489 34.920314 BFGS: 297 10:39:48 -935.875126 36.307383 BFGS: 298 10:39:48 -938.721186 37.592000 BFGS: 299 10:39:48 -941.559291 38.753254 BFGS: 300 10:39:48 -944.392258 39.820537 BFGS: 301 10:39:48 -947.218353 40.762828 BFGS: 302 10:39:48 -950.041974 41.625876 BFGS: 303 10:39:48 -952.860450 42.362557 BFGS: 304 10:39:48 -955.680169 43.041703 BFGS: 305 10:39:48 -958.497581 43.601913 BFGS: 306 10:39:48 -961.320107 44.128659 BFGS: 307 10:39:49 -964.145402 44.583014 BFGS: 308 10:39:49 -966.977071 45.008586 BFGS: 309 10:39:49 -969.813970 45.367137 BFGS: 310 10:39:49 -972.660699 46.196907 BFGS: 311 10:39:49 -975.517608 47.348931 BFGS: 312 10:39:49 -978.391793 48.516265 BFGS: 313 10:39:49 -981.284989 49.672708 BFGS: 314 10:39:49 -984.210509 50.860267 BFGS: 315 10:39:49 -987.172403 52.031825 BFGS: 316 10:39:49 -990.199021 53.300777 BFGS: 317 10:39:49 -993.285472 54.566199 BFGS: 318 10:39:49 -996.442211 56.202909 BFGS: 319 10:39:49 -999.519856 57.596116 BFGS: 320 10:39:49 -1002.574682 59.344501 BFGS: 321 10:39:49 -1005.466761 60.387272 BFGS: 322 10:39:49 -1008.419522 62.236966 BFGS: 323 10:39:50 -1011.268296 63.493492 BFGS: 324 10:39:50 -1014.113229 64.844942 BFGS: 325 10:39:50 -1016.952225 66.411211 BFGS: 326 10:39:50 -1019.774585 67.458605 BFGS: 327 10:39:50 -1022.639268 69.054841 BFGS: 328 10:39:50 -1025.520771 70.226649 BFGS: 329 10:39:50 -1028.478637 71.682612 BFGS: 330 10:39:50 -1031.500449 72.996438 BFGS: 331 10:39:50 -1034.617677 74.427885 BFGS: 332 10:39:50 -1037.824113 75.827814 BFGS: 333 10:39:50 -1041.129767 77.289066 BFGS: 334 10:39:50 -1044.524827 78.736429 BFGS: 335 10:39:50 -1048.005069 81.765563 BFGS: 336 10:39:50 -1051.556178 85.031285 BFGS: 337 10:39:50 -1055.167495 88.447765 BFGS: 338 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-1681.943651 78.112775 BFGS: 1860 10:41:05 -1682.056701 44.746401 BFGS: 1861 10:41:05 -1682.069190 45.606233 BFGS: 1862 10:41:05 -1682.081554 46.801551 BFGS: 1863 10:41:05 -1682.093736 45.714327 BFGS: 1864 10:41:05 -1682.105829 45.150358 BFGS: 1865 10:41:05 -1682.117989 45.068808 BFGS: 1866 10:41:05 -1682.129306 49.901227 BFGS: 1867 10:41:05 -1682.142544 45.410838 BFGS: 1868 10:41:05 -1682.154866 45.607198 BFGS: 1869 10:41:05 -1682.162871 53.876101 BFGS: 1870 10:41:05 -1682.179432 45.781911 BFGS: 1871 10:41:05 -1682.191800 46.334986 BFGS: 1872 10:41:05 -1682.204077 48.171840 BFGS: 1873 10:41:05 -1682.216227 46.317920 BFGS: 1874 10:41:05 -1682.228396 46.190042 BFGS: 1875 10:41:05 -1682.239745 51.069658 BFGS: 1876 10:41:05 -1682.252837 46.339579 BFGS: 1877 10:41:05 -1682.265125 46.692045 BFGS: 1878 10:41:05 -1682.276829 50.458029 BFGS: 1879 10:41:05 -1682.289507 46.600979 BFGS: 1880 10:41:05 -1682.301777 46.895829 BFGS: 1881 10:41:05 -1682.313079 51.339522 BFGS: 1882 10:41:05 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-1707.197563 255.030102 BFGS: 9472 10:43:05 -1708.031578 238.728862 BFGS: 9473 10:43:05 -1712.344485 222.563142 BFGS: 9474 10:43:05 -1697.310612 800.936094 BFGS: 9475 10:43:06 -1713.896001 213.216745 BFGS: 9476 10:43:06 -1714.947952 226.106457 BFGS: 9477 10:43:06 -1713.403568 399.267087 BFGS: 9478 10:43:06 -1717.003930 265.878345 BFGS: 9479 10:43:06 -1717.670201 279.081283 BFGS: 9480 10:43:06 -1718.656265 309.691867 BFGS: 9481 10:43:06 -1719.000696 284.926517 BFGS: 9482 10:43:06 -1719.524184 262.597901 BFGS: 9483 10:43:06 -1720.423248 229.191406 BFGS: 9484 10:43:06 -1721.922200 174.807169 BFGS: 9485 10:43:06 -1723.717478 159.792020 BFGS: 9486 10:43:06 -1725.399994 142.197105 BFGS: 9487 10:43:06 -1727.437341 83.996727 BFGS: 9488 10:43:06 -1727.924888 72.091282 BFGS: 9489 10:43:06 -1728.027245 68.283682 BFGS: 9490 10:43:06 -1728.035634 68.363711 BFGS: 9491 10:43:06 -1728.037681 68.079953 BFGS: 9492 10:43:06 -1728.037144 68.050460 BFGS: 9493 10:43:06 -1728.036435 68.110151 BFGS: 9494 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-1728.001500 68.843591 BFGS: 9541 10:43:06 -1728.000789 68.860459 BFGS: 9542 10:43:07 -1728.000028 68.854037 BFGS: 9543 10:43:07 -1727.999264 68.796421 BFGS: 9544 10:43:07 -1727.998497 68.883399 BFGS: 9545 10:43:07 -1727.997731 68.897746 BFGS: 9546 10:43:07 -1727.996708 69.370019 BFGS: 9547 10:43:07 -1727.996194 68.935603 BFGS: 9548 10:43:07 -1727.995429 68.930170 BFGS: 9549 10:43:07 -1727.994661 68.900285 BFGS: 9550 10:43:07 -1727.993888 68.960561 BFGS: 9551 10:43:07 -1727.993115 68.985704 BFGS: 9552 10:43:07 -1727.992346 68.968400 BFGS: 9553 10:43:07 -1727.991571 69.025413 BFGS: 9554 10:43:07 -1727.990796 69.054005 BFGS: 9555 10:43:07 -1727.990022 69.022813 BFGS: 9556 10:43:07 -1727.989245 69.096574 BFGS: 9557 10:43:07 -1727.988467 69.122344 BFGS: 9558 10:43:07 -1727.987585 69.579828 BFGS: 9559 10:43:07 -1727.986909 69.172563 BFGS: 9560 10:43:07 -1727.986132 69.183669 BFGS: 9561 10:43:07 -1727.985353 69.163895 BFGS: 9562 10:43:07 -1727.984570 69.226186 BFGS: 9563 10:43:07 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-1727.946976 69.995516 BFGS: 9610 10:43:08 -1727.946156 70.026799 BFGS: 9611 10:43:08 -1727.944923 71.228565 BFGS: 9612 10:43:08 -1727.944513 70.049075 BFGS: 9613 10:43:08 -1727.943694 70.124861 BFGS: 9614 10:43:08 -1727.942873 70.246085 BFGS: 9615 10:43:08 -1727.942048 70.165550 BFGS: 9616 10:43:08 -1727.941221 70.153583 BFGS: 9617 10:43:08 -1727.940399 70.285586 BFGS: 9618 10:43:08 -1727.939572 70.257987 BFGS: 9619 10:43:08 -1727.938741 70.219692 BFGS: 9620 10:43:08 -1727.937913 70.207930 BFGS: 9621 10:43:08 -1723.864769 222.574948 BFGS: 9622 10:43:08 -1727.929891 71.455519 BFGS: 9623 10:43:08 -1727.931294 71.290204 BFGS: 9624 10:43:08 -1727.931565 70.982986 BFGS: 9625 10:43:08 -1727.931246 70.894672 BFGS: 9626 10:43:08 -1727.931456 70.843944 BFGS: 9627 10:43:08 -1727.931185 71.060510 BFGS: 9628 10:43:08 -1727.930545 71.329700 BFGS: 9629 10:43:08 -1727.929718 71.411203 BFGS: 9630 10:43:08 -1727.928878 71.458610 BFGS: 9631 10:43:08 -1727.928041 71.518305 BFGS: 9632 10:43:08 -1727.927205 71.546209 BFGS: 9633 10:43:08 -1727.923417 69.811712 BFGS: 9634 10:43:08 -1727.926156 70.558995 BFGS: 9635 10:43:08 -1727.925383 70.373764 BFGS: 9636 10:43:08 -1727.924563 70.334926 BFGS: 9637 10:43:08 -1727.923713 70.330672 BFGS: 9638 10:43:08 -1727.922897 70.690472 BFGS: 9639 10:43:08 -1727.922077 70.887554 BFGS: 9640 10:43:08 -1727.921243 70.854803 BFGS: 9641 10:43:08 -1727.920402 70.780145 BFGS: 9642 10:43:08 -1727.919558 70.781958 BFGS: 9643 10:43:08 -1727.918714 70.789976 BFGS: 9644 10:43:08 -1727.917868 70.900313 BFGS: 9645 10:43:08 -1727.917019 70.843348 BFGS: 9646 10:43:08 -1727.916132 70.552834 BFGS: 9647 10:43:08 -1727.915314 70.732332 BFGS: 9648 10:43:08 -1727.914458 70.698629 BFGS: 9649 10:43:08 -1727.913619 70.927281 BFGS: 9650 10:43:08 -1727.912772 70.992481 BFGS: 9651 10:43:08 -1727.911856 71.676912 BFGS: 9652 10:43:08 -1727.911078 71.000998 BFGS: 9653 10:43:08 -1727.910229 71.033362 BFGS: 9654 10:43:08 -1727.909375 71.194062 BFGS: 9655 10:43:08 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-1727.847846 72.855257 BFGS: 9725 10:43:09 -1727.846960 72.534567 BFGS: 9726 10:43:09 -1727.846056 72.579477 BFGS: 9727 10:43:09 -1727.845147 72.797280 BFGS: 9728 10:43:09 -1727.844243 72.600357 BFGS: 9729 10:43:09 -1727.843336 72.629221 BFGS: 9730 10:43:09 -1727.842348 73.180559 BFGS: 9731 10:43:09 -1727.841518 72.643963 BFGS: 9732 10:43:09 -1727.840611 72.700874 BFGS: 9733 10:43:09 -1727.839702 72.841307 BFGS: 9734 10:43:09 -1727.838789 72.727023 BFGS: 9735 10:43:09 -1727.837877 72.734226 BFGS: 9736 10:43:09 -1727.836933 73.151795 BFGS: 9737 10:43:09 -1727.836051 72.771671 BFGS: 9738 10:43:09 -1727.835140 72.823797 BFGS: 9739 10:43:09 -1727.834224 73.021239 BFGS: 9740 10:43:09 -1727.833309 72.849892 BFGS: 9741 10:43:09 -1727.832394 72.875376 BFGS: 9742 10:43:09 -1727.830560 74.546785 BFGS: 9743 10:43:10 -1727.830558 72.891077 BFGS: 9744 10:43:10 -1727.829644 72.965687 BFGS: 9745 10:43:10 -1727.828727 73.068420 BFGS: 9746 10:43:10 -1727.827806 73.001994 BFGS: 9747 10:43:10 -1727.826883 72.983422 BFGS: 9748 10:43:10 -1727.825965 73.074511 BFGS: 9749 10:43:10 -1727.825043 73.134140 BFGS: 9750 10:43:10 -1727.824120 73.119296 BFGS: 9751 10:43:10 -1727.823194 73.117954 BFGS: 9752 10:43:10 -1727.822270 73.184208 BFGS: 9753 10:43:10 -1727.821346 73.291620 BFGS: 9754 10:43:10 -1727.820418 73.184542 BFGS: 9755 10:43:10 -1727.819489 73.178456 BFGS: 9756 10:43:10 -1727.818565 73.362380 BFGS: 9757 10:43:10 -1727.817636 73.273471 BFGS: 9758 10:43:10 -1727.816707 73.224873 BFGS: 9759 10:43:10 -1727.815780 73.240176 BFGS: 9760 10:43:10 -1727.814856 73.225715 BFGS: 9761 10:43:10 -1727.813910 73.530961 BFGS: 9762 10:43:10 -1727.813006 73.296408 BFGS: 9763 10:43:10 -1727.812075 73.303131 BFGS: 9764 10:43:10 -1727.641893 90.792809 BFGS: 9765 10:43:10 -1727.810208 73.302384 BFGS: 9766 10:43:10 -1727.809278 73.356992 BFGS: 9767 10:43:10 -1727.808346 73.452986 BFGS: 9768 10:43:10 -1727.807410 73.392537 BFGS: 9769 10:43:10 -1727.806472 73.371671 BFGS: 9770 10:43:10 -1727.805518 73.562750 BFGS: 9771 10:43:10 -1727.804587 73.348444 BFGS: 9772 10:43:10 -1727.803653 73.493719 BFGS: 9773 10:43:10 -1727.802708 73.486772 BFGS: 9774 10:43:10 -1727.801756 73.675814 BFGS: 9775 10:43:10 -1727.800812 73.473224 BFGS: 9776 10:43:10 -1727.799862 73.490617 BFGS: 9777 10:43:10 -1727.798348 74.893834 BFGS: 9778 10:43:10 -1727.797961 73.512954 BFGS: 9779 10:43:10 -1727.797010 73.563888 BFGS: 9780 10:43:10 -1727.796058 73.673915 BFGS: 9781 10:43:10 -1727.795102 73.591064 BFGS: 9782 10:43:10 -1727.794144 73.552132 BFGS: 9783 10:43:10 -1727.792547 73.155135 BFGS: 9784 10:43:10 -1727.792252 73.480123 BFGS: 9785 10:43:10 -1727.791304 73.473736 BFGS: 9786 10:43:10 -1727.790022 74.767464 BFGS: 9787 10:43:10 -1727.789530 73.871529 BFGS: 9788 10:43:10 -1727.788593 73.973873 BFGS: 9789 10:43:10 -1727.787649 74.040627 BFGS: 9790 10:43:10 -1727.786702 74.015564 BFGS: 9791 10:43:10 -1727.785754 74.006127 BFGS: 9792 10:43:10 -1727.784091 74.956380 BFGS: 9793 10:43:10 -1727.783853 73.972758 BFGS: 9794 10:43:10 -1727.782906 74.006015 BFGS: 9795 10:43:10 -1727.781957 74.120359 BFGS: 9796 10:43:10 -1727.781005 74.037381 BFGS: 9797 10:43:10 -1727.780052 74.024689 BFGS: 9798 10:43:10 -1727.757084 79.010760 BFGS: 9799 10:43:10 -1727.778136 74.304174 BFGS: 9800 10:43:10 -1727.777195 74.203271 BFGS: 9801 10:43:10 -1727.776240 74.131392 BFGS: 9802 10:43:10 -1727.775281 74.111379 BFGS: 9803 10:43:10 -1727.774321 74.141785 BFGS: 9804 10:43:10 -1727.773358 74.213687 BFGS: 9805 10:43:10 -1727.772392 74.136418 BFGS: 9806 10:43:10 -1727.771423 74.072908 BFGS: 9807 10:43:10 -1727.765915 71.200585 BFGS: 9808 10:43:10 -1727.769484 73.884069 BFGS: 9809 10:43:10 -1727.768509 73.809388 BFGS: 9810 10:43:11 -1727.767505 73.450921 BFGS: 9811 10:43:11 -1727.766567 73.660740 BFGS: 9812 10:43:11 -1727.765593 73.643366 BFGS: 9813 10:43:11 -1727.764699 74.709843 BFGS: 9814 10:43:11 -1727.763757 74.311516 BFGS: 9815 10:43:11 -1727.762793 74.350613 BFGS: 9816 10:43:11 -1727.761380 75.935277 BFGS: 9817 10:43:11 -1727.760860 74.387937 BFGS: 9818 10:43:11 -1727.759897 74.488490 BFGS: 9819 10:43:11 -1727.758930 74.638327 BFGS: 9820 10:43:11 -1727.757960 74.548420 BFGS: 9821 10:43:11 -1727.756989 74.532763 BFGS: 9822 10:43:11 -1727.756021 74.586094 BFGS: 9823 10:43:11 -1727.755047 74.847417 BFGS: 9824 10:43:11 -1727.754082 74.606219 BFGS: 9825 10:43:11 -1727.753111 74.624210 BFGS: 9826 10:43:11 -1727.752040 75.170302 BFGS: 9827 10:43:11 -1727.751166 74.623738 BFGS: 9828 10:43:11 -1727.750196 74.672928 BFGS: 9829 10:43:11 -1727.749223 74.800682 BFGS: 9830 10:43:11 -1727.748247 74.697436 BFGS: 9831 10:43:11 -1727.747271 74.700920 BFGS: 9832 10:43:11 -1727.746290 75.001787 BFGS: 9833 10:43:11 -1727.745319 74.754345 BFGS: 9834 10:43:11 -1727.744343 74.789072 BFGS: 9835 10:43:11 -1727.743302 75.331798 BFGS: 9836 10:43:11 -1727.742386 74.806600 BFGS: 9837 10:43:11 -1727.741410 74.865278 BFGS: 9838 10:43:11 -1727.740431 75.023268 BFGS: 9839 10:43:11 -1727.739450 74.893465 BFGS: 9840 10:43:11 -1727.738468 74.904940 BFGS: 9841 10:43:11 -1727.737425 75.466000 BFGS: 9842 10:43:11 -1727.736504 74.935817 BFGS: 9843 10:43:11 -1727.735524 74.993573 BFGS: 9844 10:43:11 -1727.734542 75.155212 BFGS: 9845 10:43:11 -1727.733557 75.018461 BFGS: 9846 10:43:11 -1727.732572 75.030738 BFGS: 9847 10:43:11 -1727.731463 75.744345 BFGS: 9848 10:43:11 -1727.730600 75.055336 BFGS: 9849 10:43:11 -1727.729617 75.117630 BFGS: 9850 10:43:11 -1727.728631 75.253328 BFGS: 9851 10:43:11 -1727.727642 75.145550 BFGS: 9852 10:43:11 -1727.726652 75.147236 BFGS: 9853 10:43:11 -1727.725663 75.389364 BFGS: 9854 10:43:11 -1727.724675 75.202062 BFGS: 9855 10:43:11 -1727.723685 75.223248 BFGS: 9856 10:43:11 -1727.419131 105.881790 BFGS: 9857 10:43:11 -1727.721700 75.224588 BFGS: 9858 10:43:11 -1727.720713 75.300089 BFGS: 9859 10:43:11 -1727.719723 75.411692 BFGS: 9860 10:43:11 -1727.718728 75.340334 BFGS: 9861 10:43:11 -1727.717732 75.321738 BFGS: 9862 10:43:11 -1727.716738 75.370810 BFGS: 9863 10:43:11 -1727.715730 75.724593 BFGS: 9864 10:43:11 -1727.714747 75.403544 BFGS: 9865 10:43:11 -1727.713753 75.443850 BFGS: 9866 10:43:11 -1727.712737 75.796610 BFGS: 9867 10:43:11 -1727.711759 75.464840 BFGS: 9868 10:43:11 -1727.710763 75.504224 BFGS: 9869 10:43:11 -1727.709758 75.747369 BFGS: 9870 10:43:11 -1727.708765 75.520520 BFGS: 9871 10:43:11 -1727.707767 75.549983 BFGS: 9872 10:43:11 -1727.706732 75.950259 BFGS: 9873 10:43:11 -1727.705765 75.564555 BFGS: 9874 10:43:11 -1727.704766 75.612748 BFGS: 9875 10:43:11 -1727.703763 75.799013 BFGS: 9876 10:43:11 -1727.702761 75.637921 BFGS: 9877 10:43:12 -1727.701758 75.657710 BFGS: 9878 10:43:12 -1727.644572 88.092607 BFGS: 9879 10:43:12 -1727.699748 75.666908 BFGS: 9880 10:43:12 -1727.698748 75.744467 BFGS: 9881 10:43:12 -1727.697745 75.842855 BFGS: 9882 10:43:12 -1727.696738 75.785257 BFGS: 9883 10:43:12 -1727.695728 75.754674 BFGS: 9884 10:43:12 -1727.694719 75.759409 BFGS: 9885 10:43:12 -1727.693709 76.142572 BFGS: 9886 10:43:12 -1727.692711 75.867129 BFGS: 9887 10:43:12 -1727.691703 75.880157 BFGS: 9888 10:43:12 -1727.678292 81.292868 BFGS: 9889 10:43:12 -1727.689689 75.889390 BFGS: 9890 10:43:12 -1727.688685 75.944549 BFGS: 9891 10:43:12 -1727.687678 76.022799 BFGS: 9892 10:43:12 -1727.686667 75.965629 BFGS: 9893 10:43:12 -1727.685657 75.915890 BFGS: 9894 10:43:12 -1727.684638 75.867087 BFGS: 9895 10:43:12 -1727.683648 75.846647 BFGS: 9896 10:43:12 -1727.682633 75.827268 BFGS: 9897 10:43:12 -1727.681469 76.251973 BFGS: 9898 10:43:12 -1727.680610 75.849278 BFGS: 9899 10:43:12 -1727.679589 75.830540 BFGS: 9900 10:43:12 -1727.678347 76.205282 BFGS: 9901 10:43:12 -1727.677549 75.795915 BFGS: 9902 10:43:12 -1727.676529 75.793195 BFGS: 9903 10:43:12 -1727.675498 75.984122 BFGS: 9904 10:43:12 -1727.674497 75.817504 BFGS: 9905 10:43:12 -1727.673479 75.824473 BFGS: 9906 10:43:12 -1727.653922 81.923137 BFGS: 9907 10:43:12 -1727.671450 75.934928 BFGS: 9908 10:43:12 -1727.670434 76.022976 BFGS: 9909 10:43:12 -1727.669415 76.151283 BFGS: 9910 10:43:12 -1727.668391 76.106113 BFGS: 9911 10:43:12 -1727.667365 76.108687 BFGS: 9912 10:43:12 -1727.642693 90.228318 BFGS: 9913 10:43:12 -1727.665262 75.920192 BFGS: 9914 10:43:12 -1727.664232 76.124781 BFGS: 9915 10:43:12 -1727.663195 76.250976 BFGS: 9916 10:43:12 -1727.662154 76.317151 BFGS: 9917 10:43:12 -1727.661109 76.371052 BFGS: 9918 10:43:12 -1727.660062 76.369388 BFGS: 9919 10:43:12 -1725.884680 272.796108 BFGS: 9920 10:43:12 -1727.657938 76.610964 BFGS: 9921 10:43:12 -1727.656897 76.642521 BFGS: 9922 10:43:12 -1727.655845 76.652720 BFGS: 9923 10:43:12 -1727.654788 76.636432 BFGS: 9924 10:43:12 -1727.646949 80.885408 BFGS: 9925 10:43:12 -1727.652666 76.634854 BFGS: 9926 10:43:12 -1727.651602 76.648256 BFGS: 9927 10:43:12 -1727.650537 76.709759 BFGS: 9928 10:43:12 -1727.649468 76.674490 BFGS: 9929 10:43:12 -1727.584356 86.001115 BFGS: 9930 10:43:12 -1727.647391 76.127526 BFGS: 9931 10:43:12 -1727.646357 76.324867 BFGS: 9932 10:43:12 -1727.645282 76.316147 BFGS: 9933 10:43:12 -1727.644157 77.121331 BFGS: 9934 10:43:12 -1727.643213 76.613272 BFGS: 9935 10:43:12 -1727.642193 76.575209 BFGS: 9936 10:43:12 -1727.641348 77.448335 BFGS: 9937 10:43:12 -1727.640525 77.173036 BFGS: 9938 10:43:12 -1727.639507 77.233638 BFGS: 9939 10:43:12 -1727.638497 77.905495 BFGS: 9940 10:43:12 -1727.637523 77.481664 BFGS: 9941 10:43:12 -1727.636516 77.342673 BFGS: 9942 10:43:12 -1727.635626 75.887996 BFGS: 9943 10:43:12 -1727.634690 76.394974 BFGS: 9944 10:43:13 -1727.633653 76.355584 BFGS: 9945 10:43:13 -1727.617844 76.134147 BFGS: 9946 10:43:13 -1727.631513 76.035644 BFGS: 9947 10:43:13 -1727.630483 76.015607 BFGS: 9948 10:43:13 -1727.629444 76.020852 BFGS: 9949 10:43:13 -1727.628398 75.999880 BFGS: 9950 10:43:13 -1727.627355 76.325274 BFGS: 9951 10:43:13 -1727.626324 76.069368 BFGS: 9952 10:43:13 -1727.625283 76.027637 BFGS: 9953 10:43:13 -1727.623966 76.354976 BFGS: 9954 10:43:13 -1727.623209 76.033507 BFGS: 9955 10:43:13 -1727.622172 76.063632 BFGS: 9956 10:43:13 -1727.621139 76.327000 BFGS: 9957 10:43:13 -1727.620108 76.227254 BFGS: 9958 10:43:13 -1727.619073 76.279898 BFGS: 9959 10:43:13 -1727.618037 77.059248 BFGS: 9960 10:43:13 -1727.617009 76.629834 BFGS: 9961 10:43:13 -1727.615962 76.609243 BFGS: 9962 10:43:13 -1727.605641 79.534244 BFGS: 9963 10:43:13 -1727.613873 76.580617 BFGS: 9964 10:43:13 -1727.612835 76.612944 BFGS: 9965 10:43:13 -1727.611784 76.609644 BFGS: 9966 10:43:13 -1727.610728 76.744852 BFGS: 9967 10:43:13 -1727.609681 76.605693 BFGS: 9968 10:43:13 -1727.608630 76.602270 BFGS: 9969 10:43:13 -1727.607478 77.550043 BFGS: 9970 10:43:13 -1727.606542 76.758470 BFGS: 9971 10:43:13 -1727.605494 76.796505 BFGS: 9972 10:43:13 -1727.604441 76.968278 BFGS: 9973 10:43:13 -1727.603391 76.782597 BFGS: 9974 10:43:13 -1727.602337 76.779326 BFGS: 9975 10:43:13 -1727.596767 79.340481 BFGS: 9976 10:43:13 -1727.600229 76.755691 BFGS: 9977 10:43:13 -1727.599180 76.809746 BFGS: 9978 10:43:13 -1727.598125 76.860752 BFGS: 9979 10:43:13 -1727.597067 76.847738 BFGS: 9980 10:43:13 -1727.596011 76.914136 BFGS: 9981 10:43:13 -1727.594953 77.001726 BFGS: 9982 10:43:13 -1727.593893 76.950675 BFGS: 9983 10:43:13 -1727.550166 73.799520 BFGS: 9984 10:43:13 -1727.591766 76.810606 BFGS: 9985 10:43:13 -1727.590697 76.754850 BFGS: 9986 10:43:13 -1727.589391 76.302982 BFGS: 9987 10:43:13 -1727.588556 76.640409 BFGS: 9988 10:43:13 -1727.587483 76.588904 BFGS: 9989 10:43:13 -1727.586144 76.403032 BFGS: 9990 10:43:13 -1727.585343 76.507760 BFGS: 9991 10:43:13 -1727.584273 76.484681 BFGS: 9992 10:43:13 -1727.581578 77.465833 BFGS: 9993 10:43:13 -1727.582176 76.588939 BFGS: 9994 10:43:13 -1727.581125 76.654418 BFGS: 9995 10:43:13 -1727.580083 77.309367 BFGS: 9996 10:43:13 -1727.579055 77.040979 BFGS: 9997 10:43:13 -1727.577994 77.096816 BFGS: 9998 10:43:13 -1727.576926 77.408456 BFGS: 9999 10:43:13 -1727.575864 77.167670 BFGS: 10000 10:43:13 -1727.574797 77.182651 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 98.03562299264352 eV/Angstrom Maximum stress component: 3.348713360074998 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048885e-18 2.96514331e-18 9.86654723e-01] [6.66666667e-01 3.33333333e-01 3.19988056e-01] [3.33333333e-01 6.66666667e-01 6.53321390e-01] [4.71574221e-17 3.45216409e-17 4.81056970e-01] [6.66666667e-01 3.33333333e-01 8.14390304e-01] [3.33333333e-01 6.66666667e-01 1.47723637e-01] [9.02681237e-17 6.60808560e-17 1.23020797e-01] [6.66666667e-01 3.33333333e-01 4.56354130e-01] [3.33333333e-01 6.66666667e-01 7.89687463e-01] [2.02231901e-17 1.48044164e-17 7.58578919e-01] [6.66666667e-01 3.33333333e-01 9.19122521e-02] [3.33333333e-01 6.66666667e-01 4.25245585e-01] [1.01051787e-16 7.39750427e-17 7.37187625e-02] [6.66666667e-01 3.33333333e-01 4.07052096e-01] [3.33333333e-01 6.66666667e-01 7.40385429e-01] [6.87166262e-17 5.03040621e-17 3.85281951e-01] [6.66666667e-01 3.33333333e-01 7.18615285e-01] [3.33333333e-01 6.66666667e-01 5.19486182e-02] [3.63734925e-17 2.66272436e-17 6.76339731e-01] [6.66666667e-01 3.33333333e-01 9.67306469e-03] [3.33333333e-01 6.66666667e-01 3.43006398e-01] [1.13174821e-16 8.28497183e-17 1.26868255e-02] [6.66666667e-01 3.33333333e-01 3.46020159e-01] [3.33333333e-01 6.66666667e-01 6.79353492e-01] [4.31143779e-17 3.15619154e-17 6.50223374e-01] [6.66666667e-01 3.33333333e-01 9.83556707e-01] [3.33333333e-01 6.66666667e-01 3.16890041e-01] [8.62243830e-17 6.31206288e-17 1.46893150e-01] [6.66666667e-01 3.33333333e-01 4.80226484e-01] [3.33333333e-01 6.66666667e-01 8.13559817e-01] [1.61703594e-17 1.18375249e-17 7.90716730e-01] [6.66666667e-01 3.33333333e-01 1.24050063e-01] [3.33333333e-01 6.66666667e-01 4.57383397e-01] [9.70120064e-17 7.10177177e-17 9.85023333e-02] [6.66666667e-01 3.33333333e-01 4.31835667e-01] [3.33333333e-01 6.66666667e-01 7.65169000e-01] [6.46728083e-17 4.73437821e-17 4.12422805e-01] [6.66666667e-01 3.33333333e-01 7.45756139e-01] [3.33333333e-01 6.66666667e-01 7.90894720e-02] [3.23322005e-17 2.36688131e-17 7.12260201e-01] [6.66666667e-01 3.33333333e-01 4.55935340e-02] [3.33333333e-01 6.66666667e-01 3.78926867e-01]] cellpar = Cell([[1.801265249274012, 8.782719599408398e-17, -5.509267235013025e-18], [-0.900632624637006, 1.5599414648254037, 8.922905730940984e-15], [-3.582264743581594e-16, 1.568666965946745e-13, 41.82929053582722]]) forces = [[-1.24298736e-16 5.44301817e-14 1.45140806e+01] [-1.24298736e-16 5.44301817e-14 1.45140806e+01] [-1.24298736e-16 5.44301817e-14 1.45140806e+01] [-1.72375933e-16 7.54830957e-14 2.01279456e+01] [-1.72375933e-16 7.54830957e-14 2.01279456e+01] [-1.72375933e-16 7.54830957e-14 2.01279456e+01] [-2.88477635e-17 1.26323811e-14 3.36848772e+00] [-2.88477635e-17 1.26323811e-14 3.36848772e+00] [-2.88477635e-17 1.26323811e-14 3.36848772e+00] [-3.11173995e-16 1.36262505e-13 3.63350796e+01] [-3.11173995e-16 1.36262505e-13 3.63350796e+01] [-3.11173995e-16 1.36262505e-13 3.63350796e+01] [ 6.04622258e-16 -2.64762945e-13 -7.06003657e+01] [ 6.04622258e-16 -2.64762945e-13 -7.06003657e+01] [ 6.04622258e-16 -2.64762945e-13 -7.06003657e+01] [-2.33350064e-16 1.02183552e-13 2.72477561e+01] [-2.33350064e-16 1.02183552e-13 2.72477561e+01] [-2.33350064e-16 1.02183552e-13 2.72477561e+01] [-9.74728529e-18 4.26831782e-15 1.13816833e+00] [-9.74728529e-18 4.26831782e-15 1.13816833e+00] [-9.74728529e-18 4.26831782e-15 1.13816833e+00] [-2.59902370e-16 1.13810757e-13 3.03482085e+01] [-2.59902370e-16 1.13810757e-13 3.03482085e+01] [-2.59902370e-16 1.13810757e-13 3.03482085e+01] [ 1.21637568e-16 -5.32648615e-14 -1.42033422e+01] [ 1.21637568e-16 -5.32648615e-14 -1.42033422e+01] [ 1.21637568e-16 -5.32648615e-14 -1.42033422e+01] [ 2.65808171e-16 -1.16396896e-13 -3.10378155e+01] [ 2.65808171e-16 -1.16396896e-13 -3.10378155e+01] [ 2.65808171e-16 -1.16396896e-13 -3.10378155e+01] [-5.15555798e-16 2.25760910e-13 6.02002777e+01] [-5.15555798e-16 2.25760910e-13 6.02002777e+01] [-5.15555798e-16 2.25760910e-13 6.02002777e+01] [ 8.39578084e-16 -3.67649657e-13 -9.80356230e+01] [ 8.39578084e-16 -3.67649657e-13 -9.80356230e+01] [ 8.39578084e-16 -3.67649657e-13 -9.80356230e+01] [-8.13997764e-16 3.56448084e-13 9.50486672e+01] [-8.13997764e-16 3.56448084e-13 9.50486672e+01] [-8.13997764e-16 3.56448084e-13 9.50486672e+01] [ 6.37603627e-16 -2.79205424e-13 -7.44515252e+01] [ 6.37603627e-16 -2.79205424e-13 -7.44515252e+01] [ 6.37603627e-16 -2.79205424e-13 -7.44515252e+01]] stress = [ 3.34871336e+00 3.34871336e+00 -7.99590053e-01 -1.06707988e-14 4.67650982e-15 3.40441377e-16] energy per atom = -41.1327332647011 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0