element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] 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', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 11:40:12 -511.949579 12.180628 BFGS: 1 11:40:13 -513.690510 11.897776 BFGS: 2 11:40:13 -515.428582 11.796223 BFGS: 3 11:40:13 -517.131475 11.618734 BFGS: 4 11:40:13 -518.819286 11.483898 BFGS: 5 11:40:13 -520.475057 11.303079 BFGS: 6 11:40:13 -522.111126 11.149750 BFGS: 7 11:40:13 -523.716056 10.984001 BFGS: 8 11:40:13 -525.292493 10.828872 BFGS: 9 11:40:13 -526.835755 10.634485 BFGS: 10 11:40:13 -528.352452 10.448202 BFGS: 11 11:40:14 -529.837770 10.250207 BFGS: 12 11:40:14 -531.290873 10.034159 BFGS: 13 11:40:14 -532.714190 9.832154 BFGS: 14 11:40:14 -534.100965 9.602120 BFGS: 15 11:40:14 -535.454602 9.375976 BFGS: 16 11:40:14 -536.773594 9.149134 BFGS: 17 11:40:14 -538.053553 8.891878 BFGS: 18 11:40:14 -539.298109 8.653529 BFGS: 19 11:40:14 -540.502011 8.392820 BFGS: 20 11:40:14 -541.665475 8.116025 BFGS: 21 11:40:15 -542.789842 7.858139 BFGS: 22 11:40:15 -543.869251 7.568416 BFGS: 23 11:40:15 -544.905836 7.266440 BFGS: 24 11:40:15 -545.899754 6.992211 BFGS: 25 11:40:15 -546.843236 6.666351 BFGS: 26 11:40:15 -547.741782 6.340937 BFGS: 27 11:40:15 -548.597207 6.069561 BFGS: 28 11:40:15 -549.407687 5.716731 BFGS: 29 11:40:16 -550.170173 5.362904 BFGS: 30 11:40:16 -550.883704 5.063693 BFGS: 31 11:40:16 -551.537240 4.652706 BFGS: 32 11:40:16 -552.138364 4.284258 BFGS: 33 11:40:16 -552.689408 3.982370 BFGS: 34 11:40:16 -553.180069 3.550203 BFGS: 35 11:40:16 -553.609836 3.140505 BFGS: 36 11:40:17 -553.990828 2.805361 BFGS: 37 11:40:17 -554.307344 2.382874 BFGS: 38 11:40:17 -554.562469 1.917423 BFGS: 39 11:40:17 -554.766125 1.547690 BFGS: 40 11:40:17 -554.897993 1.156761 BFGS: 41 11:40:17 -554.987143 0.736158 BFGS: 42 11:40:18 -555.014834 0.765891 BFGS: 43 11:40:18 -554.986206 1.744146 BFGS: 44 11:40:18 -555.021880 0.710277 BFGS: 45 11:40:18 -555.008124 1.186490 BFGS: 46 11:40:18 -555.025740 0.771914 BFGS: 47 11:40:19 -555.022943 1.000658 BFGS: 48 11:40:19 -555.035082 0.418080 BFGS: 49 11:40:19 -555.017383 1.866511 BFGS: 50 11:40:19 -555.049352 0.505058 BFGS: 51 11:40:20 -555.055422 1.092248 BFGS: 52 11:40:20 -555.093284 1.036460 BFGS: 53 11:40:20 -555.131976 1.058956 BFGS: 54 11:40:20 -554.985558 3.726985 BFGS: 55 11:40:20 -555.122781 3.490121 BFGS: 56 11:40:20 -555.232136 2.725655 BFGS: 57 11:40:20 -555.312377 2.207033 BFGS: 58 11:40:20 -555.387603 2.068037 BFGS: 59 11:40:20 -555.462205 2.245238 BFGS: 60 11:40:20 -555.536885 2.637256 BFGS: 61 11:40:20 -555.631410 2.952872 BFGS: 62 11:40:20 -555.792382 2.760137 BFGS: 63 11:40:21 -555.958766 2.538156 BFGS: 64 11:40:21 -556.112417 2.864908 BFGS: 65 11:40:21 -556.322682 2.158751 BFGS: 66 11:40:21 -556.520838 2.156989 BFGS: 67 11:40:21 -556.719217 2.347118 BFGS: 68 11:40:21 -556.917655 2.533349 BFGS: 69 11:40:21 -557.116268 2.724415 BFGS: 70 11:40:21 -557.314700 2.908687 BFGS: 71 11:40:21 -557.513823 3.096058 BFGS: 72 11:40:21 -557.713472 3.280948 BFGS: 73 11:40:21 -557.914138 3.464442 BFGS: 74 11:40:21 -558.115999 3.651210 BFGS: 75 11:40:21 -558.319059 3.832824 BFGS: 76 11:40:21 -558.524017 4.020189 BFGS: 77 11:40:21 -558.730663 4.200948 BFGS: 78 11:40:21 -558.941004 4.546096 BFGS: 79 11:40:21 -559.158469 4.938780 BFGS: 80 11:40:21 -559.374637 5.295892 BFGS: 81 11:40:21 -559.594404 5.664838 BFGS: 82 11:40:21 -559.818213 5.992898 BFGS: 83 11:40:22 -560.046641 6.332600 BFGS: 84 11:40:22 -560.279926 6.627501 BFGS: 85 11:40:22 -560.519185 6.935575 BFGS: 86 11:40:22 -560.765593 7.195085 BFGS: 87 11:40:22 -561.019754 7.471958 BFGS: 88 11:40:22 -561.282852 7.699495 BFGS: 89 11:40:22 -561.556865 7.940181 BFGS: 90 11:40:22 -561.844163 8.125852 BFGS: 91 11:40:22 -562.148525 8.311746 BFGS: 92 11:40:22 -562.476867 8.468091 BFGS: 93 11:40:22 -562.843064 8.584273 BFGS: 94 11:40:22 -563.274873 8.635435 BFGS: 95 11:40:22 -563.829508 8.631656 BFGS: 96 11:40:22 -564.575094 8.537407 BFGS: 97 11:40:22 -565.566545 8.771019 BFGS: 98 11:40:22 -566.880189 9.669485 BFGS: 99 11:40:22 -568.607779 12.007233 BFGS: 100 11:40:22 -570.533507 13.673921 BFGS: 101 11:40:23 -572.569837 14.397202 BFGS: 102 11:40:23 -574.596621 14.034165 BFGS: 103 11:40:23 -576.414766 13.014997 BFGS: 104 11:40:23 -577.829787 11.799774 BFGS: 105 11:40:23 -578.994418 10.799744 BFGS: 106 11:40:23 -580.026336 10.774644 BFGS: 107 11:40:23 -581.002519 10.857103 BFGS: 108 11:40:24 -581.965288 10.932412 BFGS: 109 11:40:24 -582.923238 10.993025 BFGS: 110 11:40:24 -583.870101 11.039145 BFGS: 111 11:40:24 -584.796793 11.108760 BFGS: 112 11:40:24 -585.695708 11.824097 BFGS: 113 11:40:25 -586.558411 12.625279 BFGS: 114 11:40:25 -587.381665 13.335477 BFGS: 115 11:40:25 -588.165344 13.931232 BFGS: 116 11:40:25 -588.913300 14.434186 BFGS: 117 11:40:25 -589.630050 14.851488 BFGS: 118 11:40:25 -590.322434 15.435501 BFGS: 119 11:40:26 -590.998382 16.266277 BFGS: 120 11:40:26 -591.665313 17.056699 BFGS: 121 11:40:26 -592.329333 17.829057 BFGS: 122 11:40:26 -592.993049 18.599746 BFGS: 123 11:40:26 -593.656836 19.368733 BFGS: 124 11:40:27 -594.321248 20.135328 BFGS: 125 11:40:27 -594.986471 20.897337 BFGS: 126 11:40:27 -595.652593 21.652750 BFGS: 127 11:40:27 -596.319685 22.880413 BFGS: 128 11:40:27 -596.987597 24.263551 BFGS: 129 11:40:27 -597.656328 25.652258 BFGS: 130 11:40:27 -598.326577 27.053312 BFGS: 131 11:40:28 -598.997584 28.471409 BFGS: 132 11:40:28 -599.668712 29.900651 BFGS: 133 11:40:28 -600.340581 31.339712 BFGS: 134 11:40:28 -601.012157 32.807886 BFGS: 135 11:40:28 -601.684543 34.272391 BFGS: 136 11:40:28 -602.356412 35.763229 BFGS: 137 11:40:28 -603.028457 37.256086 BFGS: 138 11:40:28 -603.699152 38.765052 BFGS: 139 11:40:29 -604.369286 40.276476 BFGS: 140 11:40:29 -605.037872 41.801958 BFGS: 141 11:40:29 -605.704739 43.325646 BFGS: 142 11:40:29 -606.369083 44.862847 BFGS: 143 11:40:29 -607.030811 46.394270 BFGS: 144 11:40:29 -607.689576 47.930583 BFGS: 145 11:40:29 -608.345085 49.461204 BFGS: 146 11:40:30 -608.997243 50.995795 BFGS: 147 11:40:30 -609.646350 52.501957 BFGS: 148 11:40:30 -610.292294 54.056499 BFGS: 149 11:40:30 -610.935930 55.582218 BFGS: 150 11:40:30 -611.577306 57.154705 BFGS: 151 11:40:30 -612.217066 58.698319 BFGS: 152 11:40:30 -612.855500 60.296435 BFGS: 153 11:40:31 -613.493464 61.860906 BFGS: 154 11:40:31 -614.130156 63.498678 BFGS: 155 11:40:31 -614.767430 65.074062 BFGS: 156 11:40:31 -615.404188 66.735979 BFGS: 157 11:40:31 -616.041084 68.315239 BFGS: 158 11:40:31 -616.675814 70.045428 BFGS: 159 11:40:31 -617.311710 71.569236 BFGS: 160 11:40:32 -617.943358 73.412856 BFGS: 161 11:40:32 -618.577627 74.850125 BFGS: 162 11:40:32 -619.205368 76.720708 BFGS: 163 11:40:32 -619.835259 78.150301 BFGS: 164 11:40:32 -620.460785 79.923973 BFGS: 165 11:40:32 -621.086242 81.404147 BFGS: 166 11:40:32 -621.709180 83.067719 BFGS: 167 11:40:32 -622.331964 84.592661 BFGS: 168 11:40:33 -622.953641 86.184203 BFGS: 169 11:40:33 -623.575897 87.708953 BFGS: 170 11:40:33 -624.198400 89.257796 BFGS: 171 11:40:33 -624.821021 90.780797 BFGS: 172 11:40:33 -625.443871 92.307535 BFGS: 173 11:40:33 -626.067760 93.798868 BFGS: 174 11:40:33 -626.690855 95.306579 BFGS: 175 11:40:33 -627.313315 96.767944 BFGS: 176 11:40:33 -627.934503 98.212793 BFGS: 177 11:40:34 -628.553803 99.616546 BFGS: 178 11:40:34 -629.170933 100.969126 BFGS: 179 11:40:34 -629.785105 102.272203 BFGS: 180 11:40:34 -630.395268 103.533043 BFGS: 181 11:40:34 -631.002439 104.698774 BFGS: 182 11:40:34 -631.605915 105.831232 BFGS: 183 11:40:34 -632.206880 106.881039 BFGS: 184 11:40:34 -632.805830 107.884235 BFGS: 185 11:40:34 -633.402895 108.829008 BFGS: 186 11:40:34 -633.998673 109.728502 BFGS: 187 11:40:35 -634.593423 110.605336 BFGS: 188 11:40:35 -635.187953 111.437954 BFGS: 189 11:40:35 -635.782882 112.240977 BFGS: 190 11:40:35 -636.377413 113.008104 BFGS: 191 11:40:35 -636.972900 113.750549 BFGS: 192 11:40:35 -637.567986 114.456860 BFGS: 193 11:40:35 -638.164766 115.145107 BFGS: 194 11:40:36 -638.761363 115.799109 BFGS: 195 11:40:36 -639.359589 116.431599 BFGS: 196 11:40:36 -639.958368 117.036146 BFGS: 197 11:40:36 -640.559836 117.598327 BFGS: 198 11:40:36 -641.161797 118.164733 BFGS: 199 11:40:36 -641.767074 118.683202 BFGS: 200 11:40:36 -642.374109 119.203546 BFGS: 201 11:40:37 -642.984440 119.672669 BFGS: 202 11:40:37 -643.597433 120.148693 BFGS: 203 11:40:37 -644.213903 120.569093 BFGS: 204 11:40:37 -644.833208 120.996102 BFGS: 205 11:40:37 -645.455707 121.368327 BFGS: 206 11:40:37 -646.080890 121.745239 BFGS: 207 11:40:37 -646.709165 122.060285 BFGS: 208 11:40:38 -647.339926 122.374041 BFGS: 209 11:40:38 -647.973597 122.618844 BFGS: 210 11:40:38 -648.609729 122.854028 BFGS: 211 11:40:38 -649.247707 123.012076 BFGS: 212 11:40:38 -649.888795 123.145396 BFGS: 213 11:40:38 -650.532440 123.187979 BFGS: 214 11:40:38 -651.178404 123.212163 BFGS: 215 11:40:39 -651.826700 123.101857 BFGS: 216 11:40:39 -652.476861 123.000356 BFGS: 217 11:40:39 -653.129785 122.714593 BFGS: 218 11:40:39 -653.784890 122.484106 BFGS: 219 11:40:39 -654.442392 121.971622 BFGS: 220 11:40:39 -655.102274 121.600785 BFGS: 221 11:40:39 -655.765090 120.834242 BFGS: 222 11:40:39 -656.431346 120.323050 BFGS: 223 11:40:40 -657.100634 119.275286 BFGS: 224 11:40:40 -657.773205 118.555571 BFGS: 225 11:40:40 -658.449234 117.279937 BFGS: 226 11:40:40 -659.130113 116.275854 BFGS: 227 11:40:40 -659.815247 114.805156 BFGS: 228 11:40:40 -660.505748 113.460427 BFGS: 229 11:40:40 -661.201361 111.783231 BFGS: 230 11:40:41 -661.903632 110.094023 BFGS: 231 11:40:41 -662.612158 108.189296 BFGS: 232 11:40:41 -663.326932 106.199877 BFGS: 233 11:40:41 -664.045717 104.151050 BFGS: 234 11:40:41 -664.780338 101.896303 BFGS: 235 11:40:41 -665.749101 92.433569 BFGS: 236 11:40:41 -666.647857 86.638732 BFGS: 237 11:40:42 -667.736893 79.396520 BFGS: 238 11:40:42 -668.930076 72.457288 BFGS: 239 11:40:42 -670.259193 64.994529 BFGS: 240 11:40:42 -671.705083 57.452161 BFGS: 241 11:40:42 -673.288091 49.342040 BFGS: 242 11:40:42 -674.964011 41.142426 BFGS: 243 11:40:42 -676.403069 39.501656 BFGS: 244 11:40:43 -677.522666 38.927529 BFGS: 245 11:40:43 -678.611640 38.764963 BFGS: 246 11:40:43 -679.674469 38.822944 BFGS: 247 11:40:43 -680.713605 39.397394 BFGS: 248 11:40:43 -681.788857 39.169316 BFGS: 249 11:40:43 -682.856625 39.708521 BFGS: 250 11:40:43 -683.954804 39.371894 BFGS: 251 11:40:44 -685.057170 39.768303 BFGS: 252 11:40:44 -686.184538 39.438064 BFGS: 253 11:40:44 -687.329795 39.657267 BFGS: 254 11:40:44 -688.500551 39.345000 BFGS: 255 11:40:44 -689.703666 39.377291 BFGS: 256 11:40:44 -690.937982 39.078015 BFGS: 257 11:40:44 -692.216821 38.922905 BFGS: 258 11:40:44 -693.531571 38.650199 BFGS: 259 11:40:44 -694.908280 38.201440 BFGS: 260 11:40:44 -696.307508 38.100734 BFGS: 261 11:40:45 -697.786971 37.286953 BFGS: 262 11:40:45 -699.294737 37.077147 BFGS: 263 11:40:45 -700.896637 36.310550 BFGS: 264 11:40:45 -702.574013 36.334520 BFGS: 265 11:40:45 -704.273503 36.569164 BFGS: 266 11:40:45 -705.943893 36.793446 BFGS: 267 11:40:45 -707.600822 36.941587 BFGS: 268 11:40:45 -709.246483 37.096190 BFGS: 269 11:40:45 -710.905112 37.141407 BFGS: 270 11:40:45 -712.565392 37.231735 BFGS: 271 11:40:45 -714.257946 37.191120 BFGS: 272 11:40:45 -715.960253 37.200783 BFGS: 273 11:40:46 -717.707096 37.083197 BFGS: 274 11:40:46 -719.491370 36.939327 BFGS: 275 11:40:46 -721.327200 36.719386 BFGS: 276 11:40:46 -723.173166 36.420760 BFGS: 277 11:40:46 -724.980688 36.084845 BFGS: 278 11:40:46 -726.752076 35.671223 BFGS: 279 11:40:46 -728.480746 35.262751 BFGS: 280 11:40:46 -730.179198 34.799097 BFGS: 281 11:40:46 -731.845204 34.373358 BFGS: 282 11:40:46 -733.496669 33.918190 BFGS: 283 11:40:46 -735.135176 33.511815 BFGS: 284 11:40:46 -736.774723 33.097202 BFGS: 285 11:40:46 -738.417908 32.722964 BFGS: 286 11:40:46 -740.071800 32.342042 BFGS: 287 11:40:46 -741.738516 32.467107 BFGS: 288 11:40:46 -743.418596 32.872903 BFGS: 289 11:40:46 -745.107957 32.963934 BFGS: 290 11:40:47 -746.798370 33.219476 BFGS: 291 11:40:47 -748.480577 33.162290 BFGS: 292 11:40:47 -750.140346 33.169503 BFGS: 293 11:40:47 -751.771450 32.815929 BFGS: 294 11:40:47 -753.365155 32.470032 BFGS: 295 11:40:47 -754.935670 31.798710 BFGS: 296 11:40:47 -756.491255 31.162327 BFGS: 297 11:40:47 -758.057597 30.271844 BFGS: 298 11:40:48 -759.642285 29.443528 BFGS: 299 11:40:48 -761.277357 28.427058 BFGS: 300 11:40:48 -762.959246 27.406284 BFGS: 301 11:40:48 -764.726696 26.334182 BFGS: 302 11:40:48 -766.570418 25.537276 BFGS: 303 11:40:49 -768.517408 25.072910 BFGS: 304 11:40:49 -770.566926 24.698104 BFGS: 305 11:40:49 -772.730133 24.351914 BFGS: 306 11:40:49 -775.015235 24.101382 BFGS: 307 11:40:49 -777.435392 23.894635 BFGS: 308 11:40:49 -780.018989 23.775672 BFGS: 309 11:40:50 -782.621740 23.723854 BFGS: 310 11:40:50 -785.188784 23.766533 BFGS: 311 11:40:50 -787.713308 23.869968 BFGS: 312 11:40:50 -790.231012 24.133779 BFGS: 313 11:40:50 -792.730287 25.192207 BFGS: 314 11:40:50 -795.231205 26.258863 BFGS: 315 11:40:51 -797.719077 27.293995 BFGS: 316 11:40:51 -800.192240 28.272203 BFGS: 317 11:40:51 -802.629831 29.117420 BFGS: 318 11:40:51 -805.000494 29.730758 BFGS: 319 11:40:51 -807.347840 30.019763 BFGS: 320 11:40:51 -809.980885 30.166529 BFGS: 321 11:40:52 -812.478738 30.333360 BFGS: 322 11:40:52 -814.832542 30.480200 BFGS: 323 11:40:52 -817.023782 30.681919 BFGS: 324 11:40:52 -819.114642 30.972042 BFGS: 325 11:40:52 -821.122974 31.351864 BFGS: 326 11:40:52 -823.066079 31.815950 BFGS: 327 11:40:52 -824.955671 32.364016 BFGS: 328 11:40:53 -826.801958 33.034693 BFGS: 329 11:40:53 -828.607080 33.792492 BFGS: 330 11:40:53 -830.376191 34.645821 BFGS: 331 11:40:53 -832.106998 35.587034 BFGS: 332 11:40:53 -833.801093 36.610765 BFGS: 333 11:40:53 -835.456894 37.702018 BFGS: 334 11:40:54 -837.074718 38.851902 BFGS: 335 11:40:54 -838.654059 40.037310 BFGS: 336 11:40:54 -840.189680 41.242547 BFGS: 337 11:40:54 -841.684078 42.452563 BFGS: 338 11:40:54 -843.133828 43.650873 BFGS: 339 11:40:54 -844.539817 44.827199 BFGS: 340 11:40:54 -845.900884 45.976447 BFGS: 341 11:40:54 -847.216184 47.077153 BFGS: 342 11:40:54 -848.487284 48.134885 BFGS: 343 11:40:54 -849.713707 49.156552 BFGS: 344 11:40:55 -850.897390 50.131470 BFGS: 345 11:40:55 -852.037543 51.081361 BFGS: 346 11:40:55 -853.136725 51.989860 BFGS: 347 11:40:55 -854.196076 52.893230 BFGS: 348 11:40:55 -855.217291 53.735518 BFGS: 349 11:40:56 -856.202926 54.607550 BFGS: 350 11:40:56 -857.149437 55.384175 BFGS: 351 11:40:56 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11:41:50 -1044.228109 26.855106 BFGS: 665 11:41:50 -1044.649013 25.364285 BFGS: 666 11:41:51 -1045.106610 21.803199 BFGS: 667 11:41:51 -1045.465474 21.243737 BFGS: 668 11:41:51 -1045.741553 20.387272 BFGS: 669 11:41:51 -1045.991078 20.049934 BFGS: 670 11:41:51 -1046.228858 20.325894 BFGS: 671 11:41:52 -1046.459228 20.468894 BFGS: 672 11:41:52 -1046.682764 20.578209 BFGS: 673 11:41:52 -1046.903678 20.621135 BFGS: 674 11:41:52 -1047.120752 20.646973 BFGS: 675 11:41:52 -1047.334911 20.644324 BFGS: 676 11:41:53 -1047.547165 20.651133 BFGS: 677 11:41:53 -1047.758977 20.621040 BFGS: 678 11:41:53 -1047.967099 20.639286 BFGS: 679 11:41:53 -1048.175989 20.611631 BFGS: 680 11:41:53 -1048.381054 20.642565 BFGS: 681 11:41:54 -1048.586763 20.626284 BFGS: 682 11:41:54 -1048.788658 20.668029 BFGS: 683 11:41:54 -1048.989801 20.664433 BFGS: 684 11:41:54 -1049.184923 20.708678 BFGS: 685 11:41:54 -1049.380297 20.808249 BFGS: 686 11:41:55 -1049.568470 21.332652 BFGS: 687 11:41:55 -1049.755791 21.774553 BFGS: 688 11:41:55 -1049.934494 22.365139 BFGS: 689 11:41:55 -1050.112576 22.867663 BFGS: 690 11:41:56 -1050.281964 23.519046 BFGS: 691 11:41:56 -1050.450343 24.094246 BFGS: 692 11:41:56 -1050.610621 24.816348 BFGS: 693 11:41:56 -1050.769756 25.466956 BFGS: 694 11:41:56 -1050.921126 26.251597 BFGS: 695 11:41:57 -1051.072974 26.983657 BFGS: 696 11:41:57 -1051.218004 27.859962 BFGS: 697 11:41:57 -1051.365123 28.681168 BFGS: 698 11:41:57 -1051.506844 29.695150 BFGS: 699 11:41:57 -1051.654434 30.662584 BFGS: 700 11:41:57 -1051.803088 31.837779 BFGS: 701 11:41:57 -1051.967390 33.055854 BFGS: 702 11:41:57 -1052.151390 34.563765 BFGS: 703 11:41:58 -1052.394295 36.934775 BFGS: 704 11:41:58 -1052.658652 38.947070 BFGS: 705 11:41:58 -1052.915780 38.939448 BFGS: 706 11:41:58 -1053.063295 36.552140 BFGS: 707 11:41:58 -1053.192690 35.068219 BFGS: 708 11:41:58 -1053.313423 33.760543 BFGS: 709 11:41:58 -1053.426005 32.665168 BFGS: 710 11:41:59 -1053.530639 31.728966 BFGS: 711 11:41:59 -1053.627469 31.333610 BFGS: 712 11:41:59 -1053.716603 30.968756 BFGS: 713 11:41:59 -1053.796235 30.599176 BFGS: 714 11:41:59 -1053.868190 30.282970 BFGS: 715 11:42:00 -1053.929998 29.965655 BFGS: 716 11:42:00 -1053.983427 29.733461 BFGS: 717 11:42:00 -1054.027151 29.518830 BFGS: 718 11:42:00 -1054.062711 29.465649 BFGS: 719 11:42:00 -1054.083371 29.588266 BFGS: 720 11:42:01 -1054.105374 29.970440 BFGS: 721 11:42:01 -1054.121118 30.402468 BFGS: 722 11:42:01 -1054.133374 30.714728 BFGS: 723 11:42:01 -1054.141080 30.899067 BFGS: 724 11:42:01 -1054.153034 30.838892 BFGS: 725 11:42:02 -1054.176484 30.934378 BFGS: 726 11:42:02 -1054.234231 30.773057 BFGS: 727 11:42:02 -1054.319428 30.744751 BFGS: 728 11:42:02 -1054.438827 30.657472 BFGS: 729 11:42:03 -1054.582604 30.625365 BFGS: 730 11:42:03 -1054.750440 30.594286 BFGS: 731 11:42:03 -1054.931487 30.598073 BFGS: 732 11:42:03 -1055.116652 30.624206 BFGS: 733 11:42:03 -1055.307322 30.666095 BFGS: 734 11:42:04 -1055.501622 30.708691 BFGS: 735 11:42:04 -1055.691290 30.763330 BFGS: 736 11:42:04 -1055.876129 30.825640 BFGS: 737 11:42:04 -1056.049387 30.874615 BFGS: 738 11:42:04 -1056.212917 30.950799 BFGS: 739 11:42:05 -1056.360902 30.989953 BFGS: 740 11:42:05 -1056.496971 31.073937 BFGS: 741 11:42:05 -1056.616066 31.084952 BFGS: 742 11:42:05 -1056.720092 31.177917 BFGS: 743 11:42:05 -1056.808945 31.154094 BFGS: 744 11:42:06 -1056.887079 31.249731 BFGS: 745 11:42:06 -1056.950308 31.155251 BFGS: 746 11:42:06 -1057.006496 31.295763 BFGS: 747 11:42:06 -1057.051414 31.158625 BFGS: 748 11:42:06 -1057.093110 31.326412 BFGS: 749 11:42:06 -1057.128604 31.189898 BFGS: 750 11:42:07 -1057.163047 31.344201 BFGS: 751 11:42:07 -1057.187878 31.186995 BFGS: 752 11:42:07 -1057.214814 31.111304 BFGS: 753 11:42:07 -1057.229848 30.905579 BFGS: 754 11:42:07 -1057.241714 30.643491 BFGS: 755 11:42:08 -1057.252537 30.550991 BFGS: 756 11:42:08 -1057.277771 30.213191 BFGS: 757 11:42:08 -1057.329126 29.823708 BFGS: 758 11:42:08 -1057.411795 29.372127 BFGS: 759 11:42:08 -1057.491260 29.224950 BFGS: 760 11:42:08 -1057.554774 29.201571 BFGS: 761 11:42:09 -1057.610991 29.264769 BFGS: 762 11:42:09 -1057.662987 29.358346 BFGS: 763 11:42:09 -1057.711098 29.483540 BFGS: 764 11:42:09 -1057.755747 29.620995 BFGS: 765 11:42:09 -1057.796976 29.772430 BFGS: 766 11:42:10 -1057.834934 29.930163 BFGS: 767 11:42:10 -1057.869765 30.092685 BFGS: 768 11:42:10 -1057.901649 30.257381 BFGS: 769 11:42:10 -1057.930902 30.420458 BFGS: 770 11:42:10 -1057.957479 30.584780 BFGS: 771 11:42:11 -1057.981949 30.718778 BFGS: 772 11:42:11 -1058.004443 30.879318 BFGS: 773 11:42:11 -1058.025169 31.007789 BFGS: 774 11:42:11 -1058.044250 31.139823 BFGS: 775 11:42:11 -1058.061841 31.264249 BFGS: 776 11:42:11 -1058.077995 31.379174 BFGS: 777 11:42:12 -1058.092703 31.483690 BFGS: 778 11:42:12 -1058.106110 31.574523 BFGS: 779 11:42:12 -1058.118004 31.653899 BFGS: 780 11:42:12 -1058.128590 31.721986 BFGS: 781 11:42:13 -1058.137703 31.775185 BFGS: 782 11:42:13 -1058.145314 31.814136 BFGS: 783 11:42:13 -1058.151233 31.843349 BFGS: 784 11:42:13 -1058.154520 31.822716 BFGS: 785 11:42:13 -1058.156148 31.820700 BFGS: 786 11:42:13 -1058.156956 31.764342 BFGS: 787 11:42:14 -1058.157570 31.698777 BFGS: 788 11:42:14 -1058.157786 31.651266 BFGS: 789 11:42:14 -1058.157921 31.624769 BFGS: 790 11:42:14 -1058.157974 31.609271 BFGS: 791 11:42:14 -1058.158010 31.607785 BFGS: 792 11:42:15 -1058.158018 31.607319 BFGS: 793 11:42:15 -1058.158024 31.612824 BFGS: 794 11:42:15 -1058.158026 31.619829 BFGS: 795 11:42:15 -1058.158027 31.621718 BFGS: 796 11:42:15 -1058.158028 31.623318 BFGS: 797 11:42:15 -1058.158028 31.623023 BFGS: 798 11:42:16 -1058.158028 31.621535 BFGS: 799 11:42:16 -1058.158028 31.620501 BFGS: 800 11:42:16 -1058.158028 31.619187 BFGS: 801 11:42:16 -1058.158028 31.618387 BFGS: 802 11:42:16 -1058.158029 31.617960 BFGS: 803 11:42:16 -1058.158029 31.617734 BFGS: 804 11:42:17 -1058.158029 31.617661 BFGS: 805 11:42:17 -1058.158029 31.617602 BFGS: 806 11:42:17 -1058.158029 31.617548 BFGS: 807 11:42:17 -1058.158029 31.617497 BFGS: 808 11:42:17 -1058.158029 31.617356 BFGS: 809 11:42:17 -1058.158029 31.617298 BFGS: 810 11:42:18 -1058.158029 31.617116 BFGS: 811 11:42:18 -1058.158029 31.617134 BFGS: 812 11:42:18 -1058.158030 31.617128 BFGS: 813 11:42:18 -1058.158031 31.617606 BFGS: 814 11:42:18 -1058.158035 31.618528 BFGS: 815 11:42:19 -1058.158045 31.620726 BFGS: 816 11:42:19 -1058.158070 31.624820 BFGS: 817 11:42:19 -1058.158135 31.632351 BFGS: 818 11:42:19 -1058.158302 31.650236 BFGS: 819 11:42:19 -1058.158681 31.668447 BFGS: 820 11:42:19 -1058.159927 31.709097 BFGS: 821 11:42:20 -1058.162852 31.774330 BFGS: 822 11:42:20 -1058.170653 31.862225 BFGS: 823 11:42:20 -1058.190452 32.011290 BFGS: 824 11:42:20 -1058.241633 32.152856 BFGS: 825 11:42:20 -1058.371830 32.335413 BFGS: 826 11:42:20 -1058.704068 32.177603 BFGS: 827 11:42:21 -1059.367723 31.559285 BFGS: 828 11:42:21 -1060.232036 30.299787 BFGS: 829 11:42:21 -1061.297790 28.651967 BFGS: 830 11:42:21 -1062.373310 26.803967 BFGS: 831 11:42:21 -1063.414231 24.895494 BFGS: 832 11:42:21 -1064.403554 22.925824 BFGS: 833 11:42:21 -1065.328657 20.950600 BFGS: 834 11:42:22 -1066.181132 18.972656 BFGS: 835 11:42:22 -1066.958975 17.018072 BFGS: 836 11:42:22 -1067.660754 15.067000 BFGS: 837 11:42:22 -1068.294527 13.511576 BFGS: 838 11:42:22 -1068.852896 11.914845 BFGS: 839 11:42:22 -1069.324818 10.258568 BFGS: 840 11:42:22 -1069.728778 8.487870 BFGS: 841 11:42:22 -1070.047219 6.679007 BFGS: 842 11:42:23 -1070.286691 4.753070 BFGS: 843 11:42:23 -1070.435720 2.812632 BFGS: 844 11:42:23 -1070.499143 0.569810 BFGS: 845 11:42:23 -1070.500549 0.393005 BFGS: 846 11:42:23 -1070.501328 0.152374 BFGS: 847 11:42:23 -1070.501649 0.084438 BFGS: 848 11:42:23 -1070.501725 0.134321 BFGS: 849 11:42:23 -1070.501747 0.038000 BFGS: 850 11:42:23 -1070.501752 0.003729 BFGS: 851 11:42:23 -1070.501753 0.003259 BFGS: 852 11:42:23 -1070.501753 0.001160 BFGS: 853 11:42:24 -1070.501753 0.000315 BFGS: 854 11:42:24 -1070.501753 0.000215 BFGS: 855 11:42:24 -1070.501753 0.000037 BFGS: 856 11:42:24 -1070.501753 0.000011 BFGS: 857 11:42:24 -1070.501753 0.000005 BFGS: 858 11:42:24 -1070.501753 0.000002 BFGS: 859 11:42:24 -1070.501753 0.000001 BFGS: 860 11:42:24 -1070.501753 0.000001 BFGS: 861 11:42:24 -1070.501753 0.000000 BFGS: 862 11:42:24 -1070.501753 0.000000 BFGS: 863 11:42:24 -1070.501753 0.000000 BFGS: 864 11:42:24 -1070.501753 0.000000 BFGS: 865 11:42:24 -1070.501753 0.000000 BFGS: 866 11:42:24 -1070.501753 0.000000 BFGS: 867 11:42:24 -1070.501753 0.000000 BFGS: 868 11:42:25 -1070.501753 0.000000 Minimization converged after 868 steps. Maximum force component: 6.398752552447783e-09 eV/Angstrom Maximum stress component: 8.552550692223318e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.90689568e-01] [1.15581165e-28 0.00000000e+00 1.87204061e-01] [0.00000000e+00 0.00000000e+00 3.07064476e-01] [0.00000000e+00 0.00000000e+00 5.14562394e-01] [1.77102461e-28 0.00000000e+00 6.45806817e-01] [1.71031789e-29 0.00000000e+00 8.84500406e-01] [0.00000000e+00 0.00000000e+00 7.78646295e-01] [3.33333333e-01 6.66666667e-01 6.38618346e-01] [3.33333333e-01 6.66666667e-01 9.31194742e-01] [3.33333333e-01 6.66666667e-01 7.31162092e-01] [3.33333333e-01 6.66666667e-01 5.28921513e-01] [3.33333333e-01 6.66666667e-01 3.93633916e-01] [3.33333333e-01 6.66666667e-01 2.99888590e-01] [6.66666667e-01 3.33333333e-01 8.37709627e-01] [6.66666667e-01 3.33333333e-01 6.52978493e-01] [6.66666667e-01 3.33333333e-01 5.21735897e-01] [6.66666667e-01 3.33333333e-01 4.04335406e-01] [6.66666667e-01 3.33333333e-01 3.14251080e-01] [6.66666667e-01 3.33333333e-01 9.78802900e-01] [0.00000000e+00 0.00000000e+00 2.44944507e-01] [2.89644863e-29 0.00000000e+00 8.14076681e-01] [0.00000000e+00 0.00000000e+00 4.26915903e-01] [0.00000000e+00 0.00000000e+00 7.07752996e-01] [0.00000000e+00 0.00000000e+00 2.59947495e-02] [0.00000000e+00 0.00000000e+00 9.54558582e-01] [0.00000000e+00 0.00000000e+00 5.51219796e-01] [3.33333333e-01 6.66666667e-01 5.83769822e-01] [3.33333333e-01 6.66666667e-01 8.61145488e-01] [3.33333333e-01 6.66666667e-01 4.92255669e-01] [3.33333333e-01 6.66666667e-01 6.75281756e-01] [3.33333333e-01 6.66666667e-01 3.36548353e-01] [3.33333333e-01 6.66666667e-01 2.11851630e-01] [6.66666667e-01 3.33333333e-01 2.77580310e-01] [6.66666667e-01 3.33333333e-01 3.68979826e-01] [6.66666667e-01 3.33333333e-01 4.59663289e-01] [6.66666667e-01 3.33333333e-01 9.07848383e-01] [6.66666667e-01 3.33333333e-01 6.16319855e-01] [6.66666667e-01 3.33333333e-01 7.54613763e-01]] cellpar = Cell([[2.360593112920699, -6.476413109448374e-17, -5.336692402981267e-15], [-1.1802965564603496, 2.04433360378794, -5.895575573876083e-15], [-3.558718114867294e-14, -4.361869451325851e-14, 50.76122557987919]]) forces = [[-3.37622903e-24 -4.13819522e-24 4.81582182e-09] [ 3.41033826e-25 4.18000240e-25 -4.86447490e-10] [ 1.60137949e-24 1.96278774e-24 -2.28419288e-09] [ 2.27962379e-24 2.79410199e-24 -3.25163426e-09] [ 1.07894764e-24 1.32245055e-24 -1.53900092e-09] [-2.17209280e-24 -2.66230281e-24 3.09825305e-09] [-3.96482148e-25 -4.85962448e-25 5.65538463e-10] [ 1.05885607e-24 1.29668984e-24 -1.50966251e-09] [ 8.71565754e-25 1.06826557e-24 -1.24319332e-09] [-1.91925673e-24 -2.35232219e-24 2.73755336e-09] [ 2.21117176e-24 2.71020133e-24 -3.15399492e-09] [-2.31902974e-24 -2.84240130e-24 3.30784254e-09] [-5.61191682e-25 -6.87844549e-25 8.00478618e-10] [ 7.17129212e-26 8.78974930e-26 -1.02290647e-10] [-4.74756896e-25 -5.81902678e-25 6.77188840e-10] [-2.16666972e-24 -2.65565582e-24 3.09051762e-09] [-2.46658737e-24 -3.02326056e-24 3.51831738e-09] [ 3.54239771e-24 4.34186576e-24 -5.05284328e-09] [ 1.46600443e-24 1.79686048e-24 -2.09109514e-09] [-2.89357860e-24 -3.54661755e-24 4.12737372e-09] [ 4.31089309e-24 5.28379947e-24 -6.14901797e-09] [-1.68942820e-24 -2.07070778e-24 2.40978474e-09] [ 1.20732855e-24 1.47963899e-24 -1.72200892e-09] [ 2.98668056e-24 3.66073127e-24 -4.26017348e-09] [-3.88615667e-24 -4.76320617e-24 5.54317789e-09] [-1.73179200e-24 -2.12294050e-24 2.47041039e-09] [ 3.18561385e-25 3.90539190e-25 -4.54449675e-10] [-9.32499146e-25 -1.14295075e-24 1.33010814e-09] [-1.10035553e-24 -1.34839403e-24 1.56935277e-09] [ 1.70027811e-24 2.08400635e-24 -2.42526095e-09] [ 8.58155487e-26 1.05182880e-25 -1.22406504e-10] [-7.03329276e-25 -8.62060547e-25 1.00322237e-09] [-8.35418116e-25 -1.02395993e-24 1.19163266e-09] [ 1.40024658e-24 1.71626203e-24 -1.99729876e-09] [ 4.48597455e-24 5.49839429e-24 -6.39875255e-09] [ 2.43673131e-24 2.98666641e-24 -3.47573097e-09] [-6.98051538e-25 -8.55591700e-25 9.95694249e-10] [-3.13199276e-24 -3.83850595e-24 4.46721880e-09]] stress = [-8.55255069e-11 -8.55255069e-11 4.80254303e-11 1.40683848e-25 2.61113182e-26 -1.29752084e-26] energy per atom = -28.171098752310687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0