element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 11:40:10 -485.016903 12.200725 BFGS: 1 11:40:10 -486.755736 11.901914 BFGS: 2 11:40:10 -488.491556 11.794646 BFGS: 3 11:40:10 -490.190083 11.606306 BFGS: 4 11:40:10 -491.872515 11.462301 BFGS: 5 11:40:10 -493.521243 11.270857 BFGS: 6 11:40:10 -495.148519 11.106114 BFGS: 7 11:40:10 -496.743523 10.931422 BFGS: 8 11:40:10 -498.307180 10.768061 BFGS: 9 11:40:10 -499.835420 10.555681 BFGS: 10 11:40:11 -501.335033 10.353698 BFGS: 11 11:40:11 -502.801453 10.143040 BFGS: 12 11:40:11 -504.232684 9.908891 BFGS: 13 11:40:11 -505.632019 9.690770 BFGS: 14 11:40:11 -506.992519 9.445515 BFGS: 15 11:40:11 -508.316555 9.196251 BFGS: 16 11:40:11 -509.603542 8.953234 BFGS: 17 11:40:11 -510.847609 8.674088 BFGS: 18 11:40:11 -512.053352 8.413851 BFGS: 19 11:40:11 -513.215823 8.135778 BFGS: 20 11:40:11 -514.333314 7.828473 BFGS: 21 11:40:11 -515.408927 7.553071 BFGS: 22 11:40:11 -516.435563 7.237321 BFGS: 23 11:40:11 -517.415281 6.902959 BFGS: 24 11:40:11 -518.348891 6.609551 BFGS: 25 11:40:11 -519.228349 6.257801 BFGS: 26 11:40:11 -520.062919 5.914262 BFGS: 27 11:40:11 -520.855126 5.608265 BFGS: 28 11:40:11 -521.587637 5.202508 BFGS: 29 11:40:11 -522.267092 4.818030 BFGS: 30 11:40:12 -522.893117 4.499525 BFGS: 31 11:40:12 -523.455361 4.060306 BFGS: 32 11:40:12 -523.961558 3.644662 BFGS: 33 11:40:12 -524.415154 3.314351 BFGS: 34 11:40:12 -524.801057 2.845050 BFGS: 35 11:40:12 -525.120876 2.411198 BFGS: 36 11:40:12 -525.387407 2.043695 BFGS: 37 11:40:12 -525.590433 1.600477 BFGS: 38 11:40:12 -525.726292 1.110025 BFGS: 39 11:40:12 -525.814434 0.705777 BFGS: 40 11:40:12 -525.822900 1.418181 BFGS: 41 11:40:12 -525.812960 1.694392 BFGS: 42 11:40:12 -525.844231 0.647200 BFGS: 43 11:40:12 -525.841791 0.896474 BFGS: 44 11:40:12 -525.846694 0.934964 BFGS: 45 11:40:13 -525.854695 0.712200 BFGS: 46 11:40:13 -525.852514 0.969585 BFGS: 47 11:40:13 -525.873534 0.510303 BFGS: 48 11:40:13 -525.899326 0.838588 BFGS: 49 11:40:13 -525.936419 1.394583 BFGS: 50 11:40:13 -525.972946 2.026377 BFGS: 51 11:40:13 -526.005847 2.570968 BFGS: 52 11:40:13 -526.041546 3.799355 BFGS: 53 11:40:13 -526.077238 4.088722 BFGS: 54 11:40:13 -526.112756 4.726007 BFGS: 55 11:40:13 -526.150472 5.142693 BFGS: 56 11:40:13 -526.189632 5.658345 BFGS: 57 11:40:13 -526.243670 6.035081 BFGS: 58 11:40:13 -526.290170 6.809027 BFGS: 59 11:40:13 -526.399544 6.598158 BFGS: 60 11:40:13 -526.530760 6.970563 BFGS: 61 11:40:14 -526.692901 6.455611 BFGS: 62 11:40:14 -526.855250 6.604749 BFGS: 63 11:40:14 -527.041594 6.504085 BFGS: 64 11:40:14 -527.249503 6.334048 BFGS: 65 11:40:14 -527.478274 6.051370 BFGS: 66 11:40:14 -527.726147 5.751389 BFGS: 67 11:40:14 -527.991587 5.305078 BFGS: 68 11:40:14 -528.271197 4.990400 BFGS: 69 11:40:14 -528.553188 4.554056 BFGS: 70 11:40:14 -528.848354 4.003995 BFGS: 71 11:40:14 -529.145915 3.757350 BFGS: 72 11:40:14 -529.446460 3.885571 BFGS: 73 11:40:14 -529.747727 4.013933 BFGS: 74 11:40:14 -530.049410 4.139994 BFGS: 75 11:40:14 -530.352603 4.265090 BFGS: 76 11:40:14 -530.669083 4.420268 BFGS: 77 11:40:14 -530.967950 4.535007 BFGS: 78 11:40:14 -531.285495 4.698568 BFGS: 79 11:40:15 -531.580781 4.804762 BFGS: 80 11:40:15 -531.934018 5.054359 BFGS: 81 11:40:15 -532.289874 5.303929 BFGS: 82 11:40:15 -532.648655 5.559073 BFGS: 83 11:40:15 -533.011526 5.821825 BFGS: 84 11:40:15 -533.379585 6.093914 BFGS: 85 11:40:15 -533.753862 6.380507 BFGS: 86 11:40:15 -534.134673 6.673209 BFGS: 87 11:40:15 -534.525367 6.979954 BFGS: 88 11:40:15 -534.927011 7.304325 BFGS: 89 11:40:15 -535.342525 7.652604 BFGS: 90 11:40:15 -535.775366 8.018869 BFGS: 91 11:40:15 -536.233537 8.416363 BFGS: 92 11:40:15 -536.726289 8.852547 BFGS: 93 11:40:15 -537.272184 9.340742 BFGS: 94 11:40:15 -537.899739 9.894412 BFGS: 95 11:40:15 -538.647019 10.511149 BFGS: 96 11:40:15 -539.546653 11.143858 BFGS: 97 11:40:15 -540.622730 11.745122 BFGS: 98 11:40:16 -541.638245 12.134351 BFGS: 99 11:40:16 -542.307748 12.232213 BFGS: 100 11:40:16 -542.777885 12.282836 BFGS: 101 11:40:16 -543.224151 12.353999 BFGS: 102 11:40:16 -543.669701 12.412721 BFGS: 103 11:40:16 -544.115070 12.460391 BFGS: 104 11:40:16 -544.558346 12.491574 BFGS: 105 11:40:16 -544.999266 12.506103 BFGS: 106 11:40:16 -545.437346 12.871931 BFGS: 107 11:40:16 -545.871792 13.356000 BFGS: 108 11:40:16 -546.302515 14.003327 BFGS: 109 11:40:16 -546.729557 15.551963 BFGS: 110 11:40:16 -547.154373 17.140234 BFGS: 111 11:40:16 -547.577559 18.769950 BFGS: 112 11:40:16 -548.000036 20.444192 BFGS: 113 11:40:16 -548.421458 22.164757 BFGS: 114 11:40:16 -548.842694 23.924105 BFGS: 115 11:40:16 -549.263209 25.713732 BFGS: 116 11:40:17 -549.682161 27.516191 BFGS: 117 11:40:17 -550.099620 29.320939 BFGS: 118 11:40:17 -550.515339 31.117030 BFGS: 119 11:40:17 -550.929090 32.907735 BFGS: 120 11:40:17 -551.341344 34.687970 BFGS: 121 11:40:17 -551.752374 36.467773 BFGS: 122 11:40:17 -552.162735 38.257481 BFGS: 123 11:40:17 -552.572751 40.113778 BFGS: 124 11:40:17 -552.982880 41.999784 BFGS: 125 11:40:17 -553.391956 43.933372 BFGS: 126 11:40:17 -553.800389 45.878780 BFGS: 127 11:40:17 -554.207242 47.865890 BFGS: 128 11:40:17 -554.613392 49.839544 BFGS: 129 11:40:17 -555.017235 51.836844 BFGS: 130 11:40:17 -555.420061 53.798629 BFGS: 131 11:40:17 -555.821530 55.773556 BFGS: 132 11:40:17 -556.222283 57.698402 BFGS: 133 11:40:17 -556.622604 59.637998 BFGS: 134 11:40:17 -557.023288 61.551372 BFGS: 135 11:40:18 -557.423797 63.500214 BFGS: 136 11:40:18 -557.825011 65.463540 BFGS: 137 11:40:18 -558.226427 67.461460 BFGS: 138 11:40:18 -558.628113 69.470810 BFGS: 139 11:40:18 -559.030650 71.517066 BFGS: 140 11:40:18 -559.439233 73.482629 BFGS: 141 11:40:18 -559.845432 75.527888 BFGS: 142 11:40:18 -560.253986 77.504871 BFGS: 143 11:40:19 -560.663019 79.563923 BFGS: 144 11:40:19 -561.072370 81.583344 BFGS: 145 11:40:19 -561.483135 83.661604 BFGS: 146 11:40:19 -561.894026 85.695966 BFGS: 147 11:40:19 -562.305917 87.796100 BFGS: 148 11:40:19 -562.718600 89.850056 BFGS: 149 11:40:20 -563.132212 91.975297 BFGS: 150 11:40:20 -563.546719 94.042970 BFGS: 151 11:40:20 -563.962617 96.199702 BFGS: 152 11:40:20 -564.379080 98.270560 BFGS: 153 11:40:20 -564.797738 100.472712 BFGS: 154 11:40:20 -565.217137 102.541402 BFGS: 155 11:40:21 -565.638259 104.776218 BFGS: 156 11:40:21 -566.060798 106.845110 BFGS: 157 11:40:21 -566.485854 109.111158 BFGS: 158 11:40:21 -566.912551 111.180504 BFGS: 159 11:40:21 -567.341488 113.453700 BFGS: 160 11:40:21 -567.772899 115.529965 BFGS: 161 11:40:21 -568.206818 117.782533 BFGS: 162 11:40:21 -568.643615 119.877082 BFGS: 163 11:40:21 -569.083403 122.094785 BFGS: 164 11:40:21 -569.525507 124.217634 BFGS: 165 11:40:21 -569.971088 126.395286 BFGS: 166 11:40:22 -570.419428 128.501274 BFGS: 167 11:40:22 -570.870768 130.653453 BFGS: 168 11:40:22 -571.324769 132.759264 BFGS: 169 11:40:22 -571.782195 134.870811 BFGS: 170 11:40:22 -572.242724 136.958485 BFGS: 171 11:40:22 -572.706400 139.009676 BFGS: 172 11:40:22 -573.172858 141.089965 BFGS: 173 11:40:22 -573.642894 143.046801 BFGS: 174 11:40:22 -574.117151 145.076484 BFGS: 175 11:40:22 -574.595244 146.901560 BFGS: 176 11:40:22 -575.078238 148.917875 BFGS: 177 11:40:22 -575.564645 150.548337 BFGS: 178 11:40:22 -576.058770 152.544984 BFGS: 179 11:40:22 -576.557502 153.977900 BFGS: 180 11:40:22 -577.059442 155.907100 BFGS: 181 11:40:23 -577.569010 157.268161 BFGS: 182 11:40:23 -578.085580 159.007971 BFGS: 183 11:40:23 -578.609110 160.321324 BFGS: 184 11:40:23 -579.140709 161.911607 BFGS: 185 11:40:23 -579.679327 163.164838 BFGS: 186 11:40:23 -580.226929 164.649891 BFGS: 187 11:40:23 -580.781138 165.847066 BFGS: 188 11:40:23 -581.342723 167.279491 BFGS: 189 11:40:23 -581.913212 168.419276 BFGS: 190 11:40:23 -582.491458 169.767480 BFGS: 191 11:40:23 -583.078401 170.881143 BFGS: 192 11:40:23 -583.674070 172.133990 BFGS: 193 11:40:23 -584.278234 173.234407 BFGS: 194 11:40:23 -584.892113 174.404578 BFGS: 195 11:40:23 -585.516542 175.476079 BFGS: 196 11:40:23 -586.150421 176.584250 BFGS: 197 11:40:23 -586.796756 177.619088 BFGS: 198 11:40:23 -587.452637 178.670115 BFGS: 199 11:40:23 -588.122672 179.668237 BFGS: 200 11:40:23 -588.799532 180.679182 BFGS: 201 11:40:23 -589.496404 181.640672 BFGS: 202 11:40:23 -590.196384 182.569837 BFGS: 203 11:40:24 -590.922864 183.533352 BFGS: 204 11:40:24 -591.646515 184.356982 BFGS: 205 11:40:24 -592.400344 185.304050 BFGS: 206 11:40:24 -593.159047 186.039088 BFGS: 207 11:40:24 -593.940140 186.934455 BFGS: 208 11:40:24 -594.736623 187.596077 BFGS: 209 11:40:24 -595.552590 188.429689 BFGS: 210 11:40:24 -596.389206 188.999766 BFGS: 211 11:40:24 -597.243484 189.769297 BFGS: 212 11:40:24 -598.118588 190.264507 BFGS: 213 11:40:24 -599.010696 191.028172 BFGS: 214 11:40:24 -599.928655 191.436220 BFGS: 215 11:40:24 -600.858445 192.201408 BFGS: 216 11:40:24 -601.813237 192.571152 BFGS: 217 11:40:24 -602.778665 193.337147 BFGS: 218 11:40:24 -603.774050 193.682608 BFGS: 219 11:40:24 -604.776020 194.436048 BFGS: 220 11:40:25 -605.810226 194.799256 BFGS: 221 11:40:25 -606.850834 195.521702 BFGS: 222 11:40:25 -607.924564 195.935389 BFGS: 223 11:40:25 -609.007122 196.614632 BFGS: 224 11:40:25 -610.123591 197.083794 BFGS: 225 11:40:25 -611.255821 197.684419 BFGS: 226 11:40:25 -612.422492 198.199654 BFGS: 227 11:40:25 -613.613464 198.698645 BFGS: 228 11:40:25 -614.848178 199.173856 BFGS: 229 11:40:25 -616.122511 199.424151 BFGS: 230 11:40:25 -617.460113 199.624894 BFGS: 231 11:40:25 -618.868624 199.333323 BFGS: 232 11:40:25 -620.384259 198.890152 BFGS: 233 11:40:25 -622.022659 197.604771 BFGS: 234 11:40:25 -623.821109 196.083525 BFGS: 235 11:40:25 -625.788776 193.563020 BFGS: 236 11:40:25 -627.941377 190.823160 BFGS: 237 11:40:25 -630.273064 187.064958 BFGS: 238 11:40:25 -632.769330 183.157646 BFGS: 239 11:40:25 -635.418342 178.200183 BFGS: 240 11:40:25 -638.209272 173.062387 BFGS: 241 11:40:25 -641.151380 166.991293 BFGS: 242 11:40:26 -644.197231 161.062938 BFGS: 243 11:40:26 -647.189135 155.177045 BFGS: 244 11:40:26 -650.193339 150.009792 BFGS: 245 11:40:26 -653.245049 147.471736 BFGS: 246 11:40:26 -656.344087 144.881929 BFGS: 247 11:40:26 -659.363552 142.317684 BFGS: 248 11:40:26 -662.318823 139.721265 BFGS: 249 11:40:26 -665.218127 137.225885 BFGS: 250 11:40:26 -668.073561 134.548924 BFGS: 251 11:40:26 -670.890921 132.007278 BFGS: 252 11:40:26 -673.693837 128.941689 BFGS: 253 11:40:26 -676.505635 125.824669 BFGS: 254 11:40:27 -679.422976 121.179616 BFGS: 255 11:40:27 -682.587603 115.616278 BFGS: 256 11:40:27 -686.344717 106.634265 BFGS: 257 11:40:27 -690.005846 98.524215 BFGS: 258 11:40:27 -693.517014 90.471354 BFGS: 259 11:40:27 -696.524080 84.603498 BFGS: 260 11:40:27 -699.386767 79.031090 BFGS: 261 11:40:27 -701.984272 75.157557 BFGS: 262 11:40:27 -704.454659 71.773322 BFGS: 263 11:40:27 -706.759066 68.732612 BFGS: 264 11:40:27 -708.954803 65.888964 BFGS: 265 11:40:27 -711.036251 63.272899 BFGS: 266 11:40:28 -713.026801 60.840191 BFGS: 267 11:40:28 -714.935671 58.572118 BFGS: 268 11:40:28 -716.773723 56.447089 BFGS: 269 11:40:28 -718.549804 54.461260 BFGS: 270 11:40:28 -720.272199 52.584999 BFGS: 271 11:40:28 -721.950641 50.818548 BFGS: 272 11:40:28 -723.587922 49.142962 BFGS: 273 11:40:28 -725.188363 47.574480 BFGS: 274 11:40:28 -726.759357 46.054129 BFGS: 275 11:40:28 -728.307933 44.631949 BFGS: 276 11:40:28 -729.827954 43.248249 BFGS: 277 11:40:29 -731.337657 41.958402 BFGS: 278 11:40:29 -732.817508 40.691704 BFGS: 279 11:40:29 -734.290044 39.526495 BFGS: 280 11:40:29 -735.740285 38.369903 BFGS: 281 11:40:29 -737.182276 37.299626 BFGS: 282 11:40:29 -738.609011 36.247551 BFGS: 283 11:40:29 -740.027463 35.276663 BFGS: 284 11:40:29 -741.436623 34.325771 BFGS: 285 11:40:30 -742.837487 33.439132 BFGS: 286 11:40:30 -744.233175 32.584859 BFGS: 287 11:40:30 -745.621609 31.791575 BFGS: 288 11:40:30 -747.011416 31.027728 BFGS: 289 11:40:30 -748.397079 30.321867 BFGS: 290 11:40:30 -749.790272 29.640728 BFGS: 291 11:40:30 -751.183254 29.017228 BFGS: 292 11:40:30 -752.592987 28.405728 BFGS: 293 11:40:30 -753.998496 27.861973 BFGS: 294 11:40:30 -755.430807 27.322020 BFGS: 295 11:40:30 -756.864606 26.840972 BFGS: 296 11:40:31 -758.326125 26.360792 BFGS: 297 11:40:31 -759.790709 25.923586 BFGS: 298 11:40:31 -761.232641 25.819636 BFGS: 299 11:40:31 -762.657610 25.652302 BFGS: 300 11:40:31 -764.057414 25.469738 BFGS: 301 11:40:31 -765.449285 25.166348 BFGS: 302 11:40:31 -766.825790 24.811576 BFGS: 303 11:40:31 -768.199301 24.356725 BFGS: 304 11:40:31 -769.563390 23.854614 BFGS: 305 11:40:31 -770.926737 23.717601 BFGS: 306 11:40:31 -772.286158 23.618311 BFGS: 307 11:40:31 -773.651870 23.575131 BFGS: 308 11:40:31 -775.020833 23.642923 BFGS: 309 11:40:31 -776.405752 24.886360 BFGS: 310 11:40:31 -777.803363 26.020592 BFGS: 311 11:40:31 -779.200346 27.110355 BFGS: 312 11:40:31 -780.603983 28.043610 BFGS: 313 11:40:31 -781.997358 28.921133 BFGS: 314 11:40:31 -783.412453 29.608342 BFGS: 315 11:40:31 -784.813165 30.273209 BFGS: 316 11:40:32 -786.254247 30.646134 BFGS: 317 11:40:32 -787.656570 31.102630 BFGS: 318 11:40:32 -789.113895 31.151958 BFGS: 319 11:40:32 -790.532472 31.311217 BFGS: 320 11:40:32 -791.996249 31.122587 BFGS: 321 11:40:32 -793.457976 30.900687 BFGS: 322 11:40:32 -794.950269 30.445274 BFGS: 323 11:40:32 -796.453386 29.884798 BFGS: 324 11:40:32 -797.978703 29.136962 BFGS: 325 11:40:32 -799.522157 28.237974 BFGS: 326 11:40:32 -801.070129 28.021932 BFGS: 327 11:40:32 -802.635210 27.968534 BFGS: 328 11:40:32 -804.139923 27.837425 BFGS: 329 11:40:32 -805.590515 27.596780 BFGS: 330 11:40:32 -807.014703 27.292527 BFGS: 331 11:40:32 -808.409186 26.922469 BFGS: 332 11:40:32 -809.792569 26.776109 BFGS: 333 11:40:32 -811.155979 26.876285 BFGS: 334 11:40:32 -812.513792 26.968386 BFGS: 335 11:40:32 -813.846529 26.973361 BFGS: 336 11:40:32 -815.072464 26.939949 BFGS: 337 11:40:33 -816.164994 26.771135 BFGS: 338 11:40:33 -817.173444 26.546484 BFGS: 339 11:40:33 -818.103884 26.127695 BFGS: 340 11:40:33 -818.997553 25.633241 BFGS: 341 11:40:33 -819.853161 24.895394 BFGS: 342 11:40:33 -820.660778 24.116316 BFGS: 343 11:40:33 -821.449804 23.114160 BFGS: 344 11:40:33 -822.230351 22.080668 BFGS: 345 11:40:33 -823.041814 20.844288 BFGS: 346 11:40:33 -823.878321 19.532398 BFGS: 347 11:40:33 -824.686676 18.172319 BFGS: 348 11:40:33 -825.471123 16.828207 BFGS: 349 11:40:33 -826.232773 15.459018 BFGS: 350 11:40:33 -826.971253 14.089425 BFGS: 351 11:40:33 -827.683446 13.139808 BFGS: 352 11:40:33 -828.389100 13.048472 BFGS: 353 11:40:33 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3310 11:44:01 -961.097716 3.485405 BFGS: 3311 11:44:01 -961.141724 3.697738 BFGS: 3312 11:44:01 -961.196008 3.896478 BFGS: 3313 11:44:01 -961.260898 4.069987 BFGS: 3314 11:44:01 -961.337098 4.228609 BFGS: 3315 11:44:01 -961.425025 4.373202 BFGS: 3316 11:44:02 -961.525134 4.511556 BFGS: 3317 11:44:02 -961.638108 4.648099 BFGS: 3318 11:44:02 -961.765258 4.847643 BFGS: 3319 11:44:02 -961.910500 5.214203 BFGS: 3320 11:44:02 -962.075318 5.636208 BFGS: 3321 11:44:02 -962.261825 6.097299 BFGS: 3322 11:44:02 -962.476465 6.634092 BFGS: 3323 11:44:02 -962.728691 7.276723 BFGS: 3324 11:44:02 -963.031861 8.034531 BFGS: 3325 11:44:02 -963.409108 8.925730 BFGS: 3326 11:44:02 -963.892296 9.906135 BFGS: 3327 11:44:02 -964.515360 10.772127 BFGS: 3328 11:44:02 -965.301190 11.334474 BFGS: 3329 11:44:02 -966.274577 11.528438 BFGS: 3330 11:44:03 -967.481519 11.442574 BFGS: 3331 11:44:03 -968.956530 12.354491 BFGS: 3332 11:44:03 -970.745840 14.666115 BFGS: 3333 11:44:03 -972.864841 16.773243 BFGS: 3334 11:44:03 -975.257092 17.483866 BFGS: 3335 11:44:03 -977.717342 14.414702 BFGS: 3336 11:44:03 -979.964987 10.550374 BFGS: 3337 11:44:03 -981.454451 10.311769 BFGS: 3338 11:44:03 -982.687431 10.956656 BFGS: 3339 11:44:03 -983.848675 12.266208 BFGS: 3340 11:44:03 -984.924142 11.993614 BFGS: 3341 11:44:03 -985.903077 10.741493 BFGS: 3342 11:44:03 -986.779212 8.489563 BFGS: 3343 11:44:03 -987.519031 7.685050 BFGS: 3344 11:44:04 -988.036518 7.666842 BFGS: 3345 11:44:04 -988.165617 8.549945 BFGS: 3346 11:44:04 -988.239949 8.234312 BFGS: 3347 11:44:04 -988.372941 7.491921 BFGS: 3348 11:44:04 -988.479114 6.777117 BFGS: 3349 11:44:04 -988.571347 6.202131 BFGS: 3350 11:44:04 -988.657867 5.724795 BFGS: 3351 11:44:04 -988.745942 5.404528 BFGS: 3352 11:44:04 -988.841062 5.263052 BFGS: 3353 11:44:04 -988.942317 5.352219 BFGS: 3354 11:44:04 -989.028355 5.645544 BFGS: 3355 11:44:04 -989.110856 6.063942 BFGS: 3356 11:44:04 -989.196693 6.568819 BFGS: 3357 11:44:04 -989.290987 7.126423 BFGS: 3358 11:44:05 -989.398983 7.735508 BFGS: 3359 11:44:05 -989.523840 8.364466 BFGS: 3360 11:44:05 -989.669077 9.028521 BFGS: 3361 11:44:05 -989.837034 9.714261 BFGS: 3362 11:44:05 -990.026803 10.411599 BFGS: 3363 11:44:05 -990.238044 11.114941 BFGS: 3364 11:44:05 -990.456193 11.789744 BFGS: 3365 11:44:05 -990.676968 12.418961 BFGS: 3366 11:44:05 -990.899921 13.008505 BFGS: 3367 11:44:05 -991.124547 13.558138 BFGS: 3368 11:44:05 -991.350199 14.065740 BFGS: 3369 11:44:05 -991.576164 14.526614 BFGS: 3370 11:44:05 -991.801618 14.930296 BFGS: 3371 11:44:05 -992.025463 15.279089 BFGS: 3372 11:44:06 -992.246628 15.562020 BFGS: 3373 11:44:06 -992.463933 15.785806 BFGS: 3374 11:44:06 -992.676151 15.916095 BFGS: 3375 11:44:06 -992.882428 15.962233 BFGS: 3376 11:44:06 -993.081686 15.944616 BFGS: 3377 11:44:06 -993.273167 15.836389 BFGS: 3378 11:44:06 -993.456103 15.641559 BFGS: 3379 11:44:06 -993.630209 15.372497 BFGS: 3380 11:44:06 -993.795321 15.034393 BFGS: 3381 11:44:06 -993.951575 14.641654 BFGS: 3382 11:44:06 -994.099107 14.171868 BFGS: 3383 11:44:06 -994.238009 13.635251 BFGS: 3384 11:44:06 -994.368559 13.044395 BFGS: 3385 11:44:06 -994.491514 12.375726 BFGS: 3386 11:44:07 -994.606825 11.675640 BFGS: 3387 11:44:07 -994.714345 10.874273 BFGS: 3388 11:44:07 -994.814772 10.020769 BFGS: 3389 11:44:07 -994.908710 9.066624 BFGS: 3390 11:44:07 -994.996987 8.034019 BFGS: 3391 11:44:07 -995.081187 6.887032 BFGS: 3392 11:44:07 -995.163611 5.574220 BFGS: 3393 11:44:07 -995.248207 4.908607 BFGS: 3394 11:44:07 -995.344277 4.011677 BFGS: 3395 11:44:07 -995.435413 3.004457 BFGS: 3396 11:44:07 -995.503983 2.333640 BFGS: 3397 11:44:07 -995.563294 1.848050 BFGS: 3398 11:44:07 -995.615654 1.479356 BFGS: 3399 11:44:07 -995.658243 1.192458 BFGS: 3400 11:44:08 -995.688766 0.977223 BFGS: 3401 11:44:08 -995.704271 0.880396 BFGS: 3402 11:44:08 -995.705695 0.873481 BFGS: 3403 11:44:08 -995.705769 0.880886 BFGS: 3404 11:44:08 -995.705804 0.906179 BFGS: 3405 11:44:08 -995.705806 0.914855 BFGS: 3406 11:44:08 -995.705807 0.915401 BFGS: 3407 11:44:08 -995.705807 0.915389 BFGS: 3408 11:44:08 -995.705807 0.915119 BFGS: 3409 11:44:08 -995.705807 0.914919 BFGS: 3410 11:44:08 -995.705807 0.914739 BFGS: 3411 11:44:08 -995.705807 0.914693 BFGS: 3412 11:44:08 -995.705807 0.914584 BFGS: 3413 11:44:08 -995.705807 0.914534 BFGS: 3414 11:44:09 -995.705807 0.914431 BFGS: 3415 11:44:09 -995.705807 0.914315 BFGS: 3416 11:44:09 -995.705807 0.914161 BFGS: 3417 11:44:09 -995.705807 0.913973 BFGS: 3418 11:44:09 -995.705807 0.913741 BFGS: 3419 11:44:09 -995.705807 0.913466 BFGS: 3420 11:44:09 -995.705809 0.913152 BFGS: 3421 11:44:09 -995.705812 0.912817 BFGS: 3422 11:44:09 -995.705820 0.912509 BFGS: 3423 11:44:09 -995.705843 0.912330 BFGS: 3424 11:44:09 -995.705901 0.912498 BFGS: 3425 11:44:09 -995.706054 0.913469 BFGS: 3426 11:44:09 -995.706453 0.916212 BFGS: 3427 11:44:09 -995.707503 0.922846 BFGS: 3428 11:44:10 -995.710272 0.938255 BFGS: 3429 11:44:10 -995.717676 1.105071 BFGS: 3430 11:44:10 -995.738001 1.837078 BFGS: 3431 11:44:10 -995.762052 2.351721 BFGS: 3432 11:44:10 -995.790505 2.773817 BFGS: 3433 11:44:10 -995.825443 3.019231 BFGS: 3434 11:44:10 -995.873248 3.143024 BFGS: 3435 11:44:10 -995.934665 3.181382 BFGS: 3436 11:44:10 -996.007545 3.155718 BFGS: 3437 11:44:10 -996.089656 3.092946 BFGS: 3438 11:44:10 -996.183534 3.001998 BFGS: 3439 11:44:10 -996.298021 2.873320 BFGS: 3440 11:44:10 -996.424041 2.722429 BFGS: 3441 11:44:10 -996.556977 2.567116 BFGS: 3442 11:44:11 -996.698588 2.492500 BFGS: 3443 11:44:11 -996.853373 2.421203 BFGS: 3444 11:44:11 -997.025608 2.348438 BFGS: 3445 11:44:11 -997.214769 2.283034 BFGS: 3446 11:44:11 -997.438464 2.215381 BFGS: 3447 11:44:11 -997.685625 2.165297 BFGS: 3448 11:44:11 -997.967238 2.173635 BFGS: 3449 11:44:11 -998.282486 2.331155 BFGS: 3450 11:44:11 -998.649809 2.546877 BFGS: 3451 11:44:11 -999.072489 2.827177 BFGS: 3452 11:44:11 -999.573045 3.218610 BFGS: 3453 11:44:11 -1000.164339 3.680740 BFGS: 3454 11:44:11 -1000.834075 4.238356 BFGS: 3455 11:44:12 -1001.587111 4.842070 BFGS: 3456 11:44:12 -1002.437316 5.398889 BFGS: 3457 11:44:12 -1003.401297 5.501854 BFGS: 3458 11:44:12 -1004.384607 4.289277 BFGS: 3459 11:44:12 -1005.251244 4.558056 BFGS: 3460 11:44:12 -1005.890039 5.966930 BFGS: 3461 11:44:12 -1006.394976 7.684472 BFGS: 3462 11:44:12 -1006.927521 7.662019 BFGS: 3463 11:44:12 -1007.438278 6.897920 BFGS: 3464 11:44:12 -1007.852968 5.700260 BFGS: 3465 11:44:12 -1008.171296 4.413410 BFGS: 3466 11:44:12 -1008.406968 3.727814 BFGS: 3467 11:44:12 -1008.575218 3.381607 BFGS: 3468 11:44:12 -1008.688251 2.985205 BFGS: 3469 11:44:13 -1008.765144 2.544331 BFGS: 3470 11:44:13 -1008.815765 1.939020 BFGS: 3471 11:44:13 -1008.849963 1.146371 BFGS: 3472 11:44:13 -1008.865863 0.565920 BFGS: 3473 11:44:13 -1008.872287 0.120156 BFGS: 3474 11:44:13 -1008.872909 0.131001 BFGS: 3475 11:44:13 -1008.872976 0.035932 BFGS: 3476 11:44:13 -1008.872979 0.005312 BFGS: 3477 11:44:13 -1008.872979 0.002266 BFGS: 3478 11:44:13 -1008.872979 0.000430 BFGS: 3479 11:44:13 -1008.872979 0.000112 BFGS: 3480 11:44:13 -1008.872979 0.000019 BFGS: 3481 11:44:13 -1008.872979 0.000007 BFGS: 3482 11:44:14 -1008.872979 0.000002 BFGS: 3483 11:44:14 -1008.872979 0.000001 BFGS: 3484 11:44:14 -1008.872979 0.000000 BFGS: 3485 11:44:14 -1008.872979 0.000000 BFGS: 3486 11:44:14 -1008.872979 0.000000 BFGS: 3487 11:44:14 -1008.872979 0.000000 BFGS: 3488 11:44:14 -1008.872979 0.000000 BFGS: 3489 11:44:14 -1008.872979 0.000000 BFGS: 3490 11:44:14 -1008.872979 0.000000 Minimization converged after 3490 steps. Maximum force component: 5.505424472318671e-09 eV/Angstrom Maximum stress component: 6.447239840501605e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.48060769e-27 3.48320763e-02] [3.58447703e-25 0.00000000e+00 1.78225849e-01] [0.00000000e+00 5.20260648e-25 2.85298213e-01] [2.97994832e-25 0.00000000e+00 3.65549243e-01] [0.00000000e+00 6.67257381e-25 4.72415226e-01] [1.64918083e-25 0.00000000e+00 5.79258624e-01] [0.00000000e+00 1.06101161e-25 7.25204045e-01] [0.00000000e+00 7.63916675e-25 9.54590601e-01] [3.33333333e-01 6.66666667e-01 8.44894558e-01] [3.33333333e-01 6.66666667e-01 9.71036381e-01] [3.33333333e-01 6.66666667e-01 1.94100504e-01] [3.33333333e-01 6.66666667e-01 4.56004633e-01] [3.33333333e-01 6.66666667e-01 6.70150002e-01] [6.66666667e-01 3.33333333e-01 5.62847501e-01] [6.66666667e-01 3.33333333e-01 7.80656177e-01] [6.66666667e-01 3.33333333e-01 3.49099791e-01] [6.66666667e-01 3.33333333e-01 1.62369358e-01] [6.66666667e-01 3.33333333e-01 8.99974270e-01] [4.48687390e-28 0.00000000e+00 8.72454777e-01] [1.96807483e-28 5.72182329e-28 6.42620162e-01] [1.60292132e-28 4.15820191e-28 5.35743708e-01] [0.00000000e+00 5.18056973e-28 4.28901618e-01] [0.00000000e+00 0.00000000e+00 3.21875976e-01] [0.00000000e+00 1.03095915e-29 2.21088337e-01] [0.00000000e+00 2.40771918e-28 9.91193148e-02] [0.00000000e+00 0.00000000e+00 9.98258340e-01] [3.33333333e-01 6.66666667e-01 1.35418350e-01] [3.33333333e-01 6.66666667e-01 3.92672241e-01] [3.33333333e-01 6.66666667e-01 9.27477755e-01] [3.33333333e-01 6.66666667e-01 6.06362083e-01] [3.33333333e-01 6.66666667e-01 7.52762601e-01] [6.66666667e-01 3.33333333e-01 6.27222871e-02] [6.66666667e-01 3.33333333e-01 2.57397422e-01] [6.66666667e-01 3.33333333e-01 4.99520544e-01] [6.66666667e-01 3.33333333e-01 6.97673720e-01] [6.66666667e-01 3.33333333e-01 8.17241134e-01]] cellpar = Cell([[2.1205063920493012, 4.683156892290688e-17, -5.580431203503745e-15], [-1.0602531960246506, 1.8364124044021999, -6.140646902676998e-15], [-3.862975659988733e-14, -3.091011205595774e-14, 48.82127794950313]]) forces = [[-1.95399426e-24 -1.56351442e-24 2.46950810e-09] [-1.57414829e-24 -1.25957563e-24 1.98944901e-09] [-1.83997155e-24 -1.47227764e-24 2.32540328e-09] [ 3.92923519e-24 3.14402965e-24 -4.96586829e-09] [-2.37808499e-24 -1.90285624e-24 3.00548485e-09] [ 3.56935294e-25 2.85606509e-25 -4.51103987e-10] [-2.41223479e-25 -1.93018166e-25 3.04864424e-10] [ 4.79688794e-26 3.83829350e-26 -6.06243010e-11] [ 6.00596210e-25 4.80575023e-25 -7.59048907e-10] [ 6.87075331e-27 5.49772438e-27 -8.68343440e-12] [ 4.35615814e-24 3.48563771e-24 -5.50542447e-09] [-2.72194116e-26 -2.17799732e-26 3.44005911e-11] [-1.66693962e-25 -1.33382385e-25 2.10672108e-10] [ 4.68767141e-26 3.75090245e-26 -5.92439946e-11] [-1.71007699e-24 -1.36834079e-24 2.16123920e-09] [-2.17324672e-24 -1.73895219e-24 2.74660499e-09] [-9.29580020e-25 -7.43815781e-25 1.17482709e-09] [-9.38450023e-25 -7.50913231e-25 1.18603723e-09] [ 1.45711005e-24 1.16592593e-24 -1.84153308e-09] [-3.96501459e-25 -3.17265901e-25 5.01108722e-10] [ 3.92635083e-25 3.14172169e-25 -4.96222296e-10] [-2.06189653e-24 -1.64985386e-24 2.60587776e-09] [-1.22338518e-24 -9.78907880e-25 1.54614560e-09] [ 6.01880584e-26 4.81602731e-26 -7.60672131e-11] [ 3.00147289e-24 2.40166834e-24 -3.79333848e-09] [-4.54864394e-27 -3.63965778e-27 5.74869297e-12] [-3.30256725e-24 -2.64259298e-24 4.17386926e-09] [-7.36852779e-25 -5.89602523e-25 9.31253456e-10] [ 3.63609590e-24 2.90947036e-24 -4.59539133e-09] [ 4.18668811e-25 3.35003402e-25 -5.29124390e-10] [-1.11498665e-24 -8.92171358e-25 1.40914875e-09] [-2.34261951e-24 -1.87447807e-24 2.96066266e-09] [ 3.17465425e-24 2.54024170e-24 -4.01220952e-09] [ 1.10792631e-24 8.86521932e-25 -1.40022571e-09] [ 2.47018207e-24 1.97654894e-24 -3.12187951e-09] [ 5.24735574e-26 4.19874128e-26 -6.63174287e-11]] stress = [-2.31762061e-12 -2.31762061e-12 -6.44723984e-11 -3.34697203e-25 -1.37403867e-25 -7.33617044e-28] energy per atom = -28.02424941961518 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0