element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c 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', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 15:53:01 -727.473617 12.1437 BFGS: 1 15:53:01 -729.224861 11.9150 BFGS: 2 15:53:02 -730.971249 11.8297 BFGS: 3 15:53:02 -732.695115 11.7115 BFGS: 4 15:53:03 -734.408303 11.6199 BFGS: 5 15:53:04 -736.099395 11.4983 BFGS: 6 15:53:04 -737.777790 11.3975 BFGS: 7 15:53:04 -739.434855 11.2734 BFGS: 8 15:53:04 -741.076958 11.1632 BFGS: 9 15:53:04 -742.698164 11.0361 BFGS: 10 15:53:04 -744.302977 10.9375 BFGS: 11 15:53:04 -745.882557 10.8161 BFGS: 12 15:53:04 -747.440984 10.6906 BFGS: 13 15:53:04 -748.981203 10.5609 BFGS: 14 15:53:05 -750.499155 10.4234 BFGS: 15 15:53:05 -751.996134 10.2834 BFGS: 16 15:53:05 -753.471628 10.1426 BFGS: 17 15:53:05 -754.924119 9.9933 BFGS: 18 15:53:05 -756.354750 9.8457 BFGS: 19 15:53:05 -757.761322 9.6917 BFGS: 20 15:53:05 -759.143794 9.5327 BFGS: 21 15:53:05 -760.502895 9.3763 BFGS: 22 15:53:05 -761.835763 9.2069 BFGS: 23 15:53:05 -763.143982 9.0430 BFGS: 24 15:53:05 -764.425771 8.8693 BFGS: 25 15:53:05 -765.681071 8.6932 BFGS: 26 15:53:06 -766.909135 8.5144 BFGS: 27 15:53:06 -768.109012 8.3327 BFGS: 28 15:53:06 -769.280680 8.1396 BFGS: 29 15:53:06 -770.424493 7.9559 BFGS: 30 15:53:06 -771.536755 7.7535 BFGS: 31 15:53:06 -772.620137 7.5557 BFGS: 32 15:53:06 -773.673380 7.3576 BFGS: 33 15:53:06 -774.692969 7.1411 BFGS: 34 15:53:06 -775.682134 6.9324 BFGS: 35 15:53:06 -776.640205 6.7259 BFGS: 36 15:53:07 -777.561488 6.4865 BFGS: 37 15:53:07 -778.451413 6.2803 BFGS: 38 15:53:07 -779.309312 6.0650 BFGS: 39 15:53:07 -780.140276 5.8331 BFGS: 40 15:53:07 -780.937708 5.6051 BFGS: 41 15:53:07 -781.700694 5.3843 BFGS: 42 15:53:07 -782.420656 5.0863 BFGS: 43 15:53:07 -783.108038 4.8781 BFGS: 44 15:53:08 -783.756689 4.6345 BFGS: 45 15:53:08 -784.362918 4.3172 BFGS: 46 15:53:08 -784.934551 4.0949 BFGS: 47 15:53:08 -785.465393 3.8620 BFGS: 48 15:53:08 -785.956754 3.5364 BFGS: 49 15:53:09 -786.406596 3.2661 BFGS: 50 15:53:09 -786.814210 3.0266 BFGS: 51 15:53:09 -787.182623 2.7060 BFGS: 52 15:53:09 -787.504651 2.4176 BFGS: 53 15:53:09 -787.786552 2.1548 BFGS: 54 15:53:09 -788.029621 1.8527 BFGS: 55 15:53:09 -788.224614 1.5462 BFGS: 56 15:53:10 -788.375826 1.2584 BFGS: 57 15:53:10 -788.494692 0.9750 BFGS: 58 15:53:10 -788.562946 0.8438 BFGS: 59 15:53:10 -788.598967 0.5861 BFGS: 60 15:53:10 -788.597534 0.8547 BFGS: 61 15:53:11 -788.598875 1.0460 BFGS: 62 15:53:11 -788.604801 0.7703 BFGS: 63 15:53:11 -788.602433 0.8639 BFGS: 64 15:53:11 -788.609477 0.7849 BFGS: 65 15:53:12 -788.615401 0.5712 BFGS: 66 15:53:12 -788.614449 0.6597 BFGS: 67 15:53:12 -788.623833 0.5436 BFGS: 68 15:53:13 -788.632007 0.4554 BFGS: 69 15:53:13 -788.642850 1.1852 BFGS: 70 15:53:13 -788.679880 1.1208 BFGS: 71 15:53:13 -788.715652 1.1476 BFGS: 72 15:53:14 -788.778376 1.0610 BFGS: 73 15:53:14 -788.841573 1.2414 BFGS: 74 15:53:15 -788.891620 1.5901 BFGS: 75 15:53:15 -788.982610 1.0361 BFGS: 76 15:53:15 -789.061325 1.2232 BFGS: 77 15:53:16 -789.125150 1.3511 BFGS: 78 15:53:16 -789.191836 1.5214 BFGS: 79 15:53:16 -789.252751 1.9408 BFGS: 80 15:53:17 -789.305556 2.4819 BFGS: 81 15:53:17 -783.175701 22.0538 BFGS: 82 15:53:17 -789.356030 3.2106 BFGS: 83 15:53:17 -788.556514 7.0186 BFGS: 84 15:53:18 -789.507527 1.4959 BFGS: 85 15:53:18 -789.500104 2.3354 BFGS: 86 15:53:18 -789.629316 2.2414 BFGS: 87 15:53:18 -789.777911 1.4919 BFGS: 88 15:53:19 -789.892378 1.5469 BFGS: 89 15:53:19 -790.007212 1.6015 BFGS: 90 15:53:19 -790.109786 2.3181 BFGS: 91 15:53:20 -790.327389 1.9730 BFGS: 92 15:53:20 -790.510283 2.1554 BFGS: 93 15:53:21 -790.682362 2.3119 BFGS: 94 15:53:21 -790.857814 2.4783 BFGS: 95 15:53:22 -791.000352 2.8575 BFGS: 96 15:53:22 -791.219579 2.8167 BFGS: 97 15:53:22 -791.400991 2.8080 BFGS: 98 15:53:23 -791.582564 2.8135 BFGS: 99 15:53:23 -791.762168 2.8025 BFGS: 100 15:53:23 -791.911471 2.6980 BFGS: 101 15:53:24 -792.133098 3.0767 BFGS: 102 15:53:24 -792.312159 3.2090 BFGS: 103 15:53:25 -792.497145 3.3332 BFGS: 104 15:53:25 -792.641314 3.4460 BFGS: 105 15:53:25 -792.934638 3.4300 BFGS: 106 15:53:26 -793.191854 3.4741 BFGS: 107 15:53:26 -793.448906 3.5115 BFGS: 108 15:53:26 -793.706626 3.5503 BFGS: 109 15:53:27 -793.964436 3.5928 BFGS: 110 15:53:27 -794.221068 3.6290 BFGS: 111 15:53:28 -794.478085 3.6641 BFGS: 112 15:53:28 -794.735095 3.6977 BFGS: 113 15:53:29 -794.992121 3.7300 BFGS: 114 15:53:29 -795.249964 3.7612 BFGS: 115 15:53:29 -795.522105 3.8114 BFGS: 116 15:53:29 -795.786202 4.1661 BFGS: 117 15:53:30 -796.048151 4.6781 BFGS: 118 15:53:30 -796.309423 5.1932 BFGS: 119 15:53:30 -796.570145 5.7085 BFGS: 120 15:53:30 -796.831173 6.2289 BFGS: 121 15:53:31 -797.092089 6.7501 BFGS: 122 15:53:31 -797.357216 7.2812 BFGS: 123 15:53:31 -797.621976 7.8171 BFGS: 124 15:53:31 -797.886116 8.3512 BFGS: 125 15:53:32 -798.151949 8.8817 BFGS: 126 15:53:32 -798.417862 9.4251 BFGS: 127 15:53:32 -798.685897 9.9279 BFGS: 128 15:53:33 -798.956250 10.4714 BFGS: 129 15:53:33 -799.229834 10.9655 BFGS: 130 15:53:33 -799.506195 11.5150 BFGS: 131 15:53:33 -799.787352 11.9774 BFGS: 132 15:53:33 -800.074340 12.5446 BFGS: 133 15:53:34 -800.371085 12.8965 BFGS: 134 15:53:34 -800.678696 13.7322 BFGS: 135 15:53:34 -800.953094 15.5149 BFGS: 136 15:53:34 -801.311047 15.6828 BFGS: 137 15:53:34 -801.711358 15.9812 BFGS: 138 15:53:34 -802.165276 16.1188 BFGS: 139 15:53:35 -802.654239 16.1920 BFGS: 140 15:53:35 -803.232475 16.3128 BFGS: 141 15:53:35 -803.872362 16.3344 BFGS: 142 15:53:36 -804.669967 16.3802 BFGS: 143 15:53:36 -805.558741 16.3279 BFGS: 144 15:53:36 -806.757947 16.2594 BFGS: 145 15:53:36 -808.151172 16.0653 BFGS: 146 15:53:36 -810.006367 15.7935 BFGS: 147 15:53:37 -811.957228 15.3681 BFGS: 148 15:53:37 -813.937285 14.9287 BFGS: 149 15:53:37 -815.588979 14.3181 BFGS: 150 15:53:37 -817.558444 13.6420 BFGS: 151 15:53:38 -818.722988 13.5235 BFGS: 152 15:53:38 -819.713479 13.4784 BFGS: 153 15:53:38 -820.671245 13.4736 BFGS: 154 15:53:38 -821.616144 13.4739 BFGS: 155 15:53:39 -822.553262 13.9889 BFGS: 156 15:53:39 -823.495172 14.5079 BFGS: 157 15:53:39 -824.463236 14.9880 BFGS: 158 15:53:39 -825.490346 15.4195 BFGS: 159 15:53:39 -826.600742 15.8157 BFGS: 160 15:53:40 -827.806947 16.2290 BFGS: 161 15:53:40 -829.058803 16.6604 BFGS: 162 15:53:40 -830.297903 18.0748 BFGS: 163 15:53:40 -831.493925 20.6566 BFGS: 164 15:53:40 -832.645922 22.9702 BFGS: 165 15:53:41 -833.769624 25.1233 BFGS: 166 15:53:41 -834.881176 27.2033 BFGS: 167 15:53:41 -835.992824 29.2961 BFGS: 168 15:53:41 -837.064527 31.3307 BFGS: 169 15:53:42 -838.080896 33.2855 BFGS: 170 15:53:42 -839.040594 35.1736 BFGS: 171 15:53:42 -839.948810 36.9977 BFGS: 172 15:53:42 -840.814874 38.7747 BFGS: 173 15:53:43 -841.640115 40.4729 BFGS: 174 15:53:43 -842.429982 42.0882 BFGS: 175 15:53:43 -843.188883 43.5949 BFGS: 176 15:53:43 -843.924010 45.0032 BFGS: 177 15:53:44 -844.638936 46.2837 BFGS: 178 15:53:44 -845.344788 47.4792 BFGS: 179 15:53:44 -846.044205 48.5541 BFGS: 180 15:53:44 -846.741490 49.5754 BFGS: 181 15:53:45 -847.439049 50.4945 BFGS: 182 15:53:45 -848.137283 51.4014 BFGS: 183 15:53:45 -848.835259 52.2173 BFGS: 184 15:53:45 -849.530885 53.0564 BFGS: 185 15:53:46 -850.224761 53.7818 BFGS: 186 15:53:46 -850.915515 54.6002 BFGS: 187 15:53:46 -851.601750 55.2448 BFGS: 188 15:53:47 -852.283606 56.0786 BFGS: 189 15:53:47 -852.963125 56.6849 BFGS: 190 15:53:47 -853.639032 57.5068 BFGS: 191 15:53:47 -854.312113 58.1570 BFGS: 192 15:53:48 -854.982954 58.9340 BFGS: 193 15:53:48 -855.652014 59.6358 BFGS: 194 15:53:48 -856.318346 60.3678 BFGS: 195 15:53:48 -856.981420 61.0968 BFGS: 196 15:53:48 -857.642585 61.8381 BFGS: 197 15:53:48 -858.298932 62.5747 BFGS: 198 15:53:48 -858.952143 63.3175 BFGS: 199 15:53:48 -859.600439 64.0516 BFGS: 200 15:53:48 -860.243572 64.7857 BFGS: 201 15:53:49 -860.883404 65.5286 BFGS: 202 15:53:49 -861.520891 66.2812 BFGS: 203 15:53:49 -862.156200 67.0396 BFGS: 204 15:53:49 -862.790199 67.8073 BFGS: 205 15:53:49 -863.423025 68.5821 BFGS: 206 15:53:49 -864.057129 69.3704 BFGS: 207 15:53:49 -864.691633 70.1704 BFGS: 208 15:53:50 -865.326979 70.9848 BFGS: 209 15:53:50 -865.963522 71.8153 BFGS: 210 15:53:50 -866.602283 72.6606 BFGS: 211 15:53:50 -867.242143 73.5226 BFGS: 212 15:53:50 -867.887752 74.4203 BFGS: 213 15:53:50 -868.536863 75.3290 BFGS: 214 15:53:50 -869.189142 76.2639 BFGS: 215 15:53:50 -869.841641 77.2020 BFGS: 216 15:53:50 -870.498448 78.1612 BFGS: 217 15:53:50 -871.157763 79.1146 BFGS: 218 15:53:51 -871.817935 80.0907 BFGS: 219 15:53:51 -872.478693 81.0424 BFGS: 220 15:53:51 -873.139044 82.0147 BFGS: 221 15:53:51 -873.798119 82.9490 BFGS: 222 15:53:51 -874.456070 83.9275 BFGS: 223 15:53:51 -875.111809 84.8337 BFGS: 224 15:53:51 -875.767275 85.7983 BFGS: 225 15:53:51 -876.417830 86.7009 BFGS: 226 15:53:51 -877.071279 87.6430 BFGS: 227 15:53:51 -877.725208 88.5268 BFGS: 228 15:53:51 -878.379448 89.4631 BFGS: 229 15:53:52 -879.032911 90.3065 BFGS: 230 15:53:52 -879.686564 91.2061 BFGS: 231 15:53:52 -880.338313 91.9997 BFGS: 232 15:53:52 -880.989200 92.8681 BFGS: 233 15:53:52 -881.639901 93.6122 BFGS: 234 15:53:52 -882.291398 94.4409 BFGS: 235 15:53:52 -882.945203 95.1162 BFGS: 236 15:53:52 -883.600555 95.8757 BFGS: 237 15:53:52 -884.257107 96.4793 BFGS: 238 15:53:52 -884.914460 97.1279 BFGS: 239 15:53:52 -885.572463 97.6317 BFGS: 240 15:53:53 -886.231103 98.1302 BFGS: 241 15:53:53 -886.888830 98.5638 BFGS: 242 15:53:53 -887.550198 98.8937 BFGS: 243 15:53:53 -888.211673 99.2784 BFGS: 244 15:53:53 -888.876264 99.5166 BFGS: 245 15:53:53 -889.540458 99.8382 BFGS: 246 15:53:53 -890.207153 100.0351 BFGS: 247 15:53:53 -890.873256 100.2871 BFGS: 248 15:53:53 -891.541304 100.4445 BFGS: 249 15:53:54 -892.205653 100.6271 BFGS: 250 15:53:54 -892.868929 100.7437 BFGS: 251 15:53:54 -893.529055 100.8736 BFGS: 252 15:53:54 -894.188464 100.9692 BFGS: 253 15:53:55 -894.847942 101.0823 BFGS: 254 15:53:55 -895.510914 101.1965 BFGS: 255 15:53:55 -896.177595 101.3230 BFGS: 256 15:53:56 -896.851051 101.4710 BFGS: 257 15:53:56 -897.530045 101.6046 BFGS: 258 15:53:56 -898.216490 101.7500 BFGS: 259 15:53:56 -898.908610 101.8574 BFGS: 260 15:53:57 -899.602980 101.9609 BFGS: 261 15:53:57 -900.301635 102.0258 BFGS: 262 15:53:57 -901.000365 102.0815 BFGS: 263 15:53:58 -901.702245 102.1376 BFGS: 264 15:53:58 -902.403877 102.1320 BFGS: 265 15:53:58 -903.106512 102.1588 BFGS: 266 15:53:58 -903.806382 102.1023 BFGS: 267 15:53:58 -904.509025 102.0816 BFGS: 268 15:53:58 -905.206177 101.9919 BFGS: 269 15:53:58 -905.905127 101.9268 BFGS: 270 15:53:58 -906.598406 101.7928 BFGS: 271 15:53:59 -907.291132 101.6708 BFGS: 272 15:53:59 -907.977981 101.4949 BFGS: 273 15:53:59 -908.668492 101.3294 BFGS: 274 15:53:59 -909.353757 101.1514 BFGS: 275 15:53:59 -910.047785 100.9817 BFGS: 276 15:53:59 -910.738679 100.8328 BFGS: 277 15:53:59 -911.443500 100.6874 BFGS: 278 15:53:59 -912.149662 100.5808 BFGS: 279 15:54:00 -912.870526 100.4330 BFGS: 280 15:54:00 -913.596541 100.2506 BFGS: 281 15:54:00 -914.321828 99.9977 BFGS: 282 15:54:00 -915.050247 99.7032 BFGS: 283 15:54:00 -915.769354 99.3517 BFGS: 284 15:54:00 -916.494507 98.9910 BFGS: 285 15:54:00 -917.213897 98.6125 BFGS: 286 15:54:00 -917.944521 98.2597 BFGS: 287 15:54:00 -918.682077 97.9174 BFGS: 288 15:54:01 -919.434464 97.6171 BFGS: 289 15:54:01 -920.203518 97.3129 BFGS: 290 15:54:01 -920.991679 97.0551 BFGS: 291 15:54:01 -921.795501 96.7319 BFGS: 292 15:54:01 -922.615455 96.4652 BFGS: 293 15:54:01 -923.446474 96.1126 BFGS: 294 15:54:01 -924.296560 95.8467 BFGS: 295 15:54:01 -925.170726 95.5052 BFGS: 296 15:54:01 -926.072215 95.2652 BFGS: 297 15:54:02 -927.008271 94.9595 BFGS: 298 15:54:02 -927.980351 94.7644 BFGS: 299 15:54:02 -928.999843 94.5071 BFGS: 300 15:54:02 -930.072522 94.3484 BFGS: 301 15:54:02 -931.210323 94.0983 BFGS: 302 15:54:02 -932.414229 94.2142 BFGS: 303 15:54:02 -933.708940 94.6420 BFGS: 304 15:54:03 -935.075415 94.9082 BFGS: 305 15:54:03 -936.525306 95.2129 BFGS: 306 15:54:03 -938.004618 95.3912 BFGS: 307 15:54:03 -939.481783 95.5842 BFGS: 308 15:54:03 -940.938476 95.6212 BFGS: 309 15:54:03 -942.450260 95.7037 BFGS: 310 15:54:03 -943.975748 95.6981 BFGS: 311 15:54:03 -945.502058 95.8752 BFGS: 312 15:54:04 -946.979636 95.8733 BFGS: 313 15:54:04 -948.474879 96.1211 BFGS: 314 15:54:04 -949.868224 96.2570 BFGS: 315 15:54:04 -951.310848 96.5053 BFGS: 316 15:54:04 -952.669822 96.7722 BFGS: 317 15:54:04 -954.056224 96.9480 BFGS: 318 15:54:04 -955.399969 97.3227 BFGS: 319 15:54:05 -956.771150 97.4306 BFGS: 320 15:54:05 -958.093376 97.8901 BFGS: 321 15:54:05 -959.463052 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950 15:55:25 -1540.993159 0.0763 BFGS: 951 15:55:25 -1540.993160 0.0780 BFGS: 952 15:55:26 -1540.993161 0.0793 BFGS: 953 15:55:26 -1540.993162 0.0803 BFGS: 954 15:55:26 -1540.993162 0.0806 BFGS: 955 15:55:26 -1540.993162 0.0810 BFGS: 956 15:55:27 -1540.993163 0.0822 BFGS: 957 15:55:27 -1540.993163 0.0835 BFGS: 958 15:55:27 -1540.993163 0.0840 BFGS: 959 15:55:27 -1540.993163 0.0843 BFGS: 960 15:55:28 -1540.993163 0.0842 BFGS: 961 15:55:28 -1540.993163 0.0840 BFGS: 962 15:55:28 -1540.993163 0.0840 BFGS: 963 15:55:28 -1540.993163 0.0839 BFGS: 964 15:55:28 -1540.993163 0.0840 BFGS: 965 15:55:29 -1540.993163 0.0841 BFGS: 966 15:55:29 -1540.993163 0.0842 BFGS: 967 15:55:29 -1540.993163 0.0843 BFGS: 968 15:55:29 -1540.993163 0.0843 BFGS: 969 15:55:30 -1540.993163 0.0843 BFGS: 970 15:55:30 -1540.993163 0.0843 BFGS: 971 15:55:30 -1540.993163 0.0843 BFGS: 972 15:55:30 -1540.993163 0.0843 BFGS: 973 15:55:30 -1540.993163 0.0843 BFGS: 974 15:55:31 -1540.993163 0.0842 BFGS: 975 15:55:31 -1540.993163 0.0840 BFGS: 976 15:55:31 -1540.993163 0.0837 BFGS: 977 15:55:31 -1540.993163 0.0832 BFGS: 978 15:55:31 -1540.993164 0.0824 BFGS: 979 15:55:32 -1540.993165 0.0818 BFGS: 980 15:55:32 -1540.993167 0.0823 BFGS: 981 15:55:32 -1540.993173 0.0829 BFGS: 982 15:55:33 -1540.993187 0.0976 BFGS: 983 15:55:33 -1540.993222 0.1290 BFGS: 984 15:55:33 -1540.993308 0.1765 BFGS: 985 15:55:33 -1540.993528 0.2487 BFGS: 986 15:55:33 -1540.994092 0.3594 BFGS: 987 15:55:34 -1540.995569 0.5339 BFGS: 988 15:55:34 -1540.999592 0.8257 BFGS: 989 15:55:34 -1541.004521 1.0308 BFGS: 990 15:55:34 -1541.010094 1.1931 BFGS: 991 15:55:34 -1541.016048 1.3411 BFGS: 992 15:55:35 -1541.021314 1.5021 BFGS: 993 15:55:35 -1541.034756 1.4805 BFGS: 994 15:55:35 -1541.052554 1.3490 BFGS: 995 15:55:35 -1541.069306 1.2815 BFGS: 996 15:55:35 -1541.086711 1.2204 BFGS: 997 15:55:36 -1541.105212 1.1623 BFGS: 998 15:55:36 -1541.125547 1.0818 BFGS: 999 15:55:36 -1541.146093 1.0282 BFGS: 1000 15:55:36 -1541.167702 0.9806 BFGS: 1001 15:55:37 -1541.190488 0.9449 BFGS: 1002 15:55:37 -1541.215147 0.8868 BFGS: 1003 15:55:37 -1541.241056 0.8463 BFGS: 1004 15:55:37 -1541.268717 0.8056 BFGS: 1005 15:55:38 -1541.297963 0.7729 BFGS: 1006 15:55:38 -1541.329238 0.7440 BFGS: 1007 15:55:38 -1541.362622 0.7148 BFGS: 1008 15:55:38 -1541.398115 0.6912 BFGS: 1009 15:55:39 -1541.435904 0.6711 BFGS: 1010 15:55:39 -1541.476556 0.6541 BFGS: 1011 15:55:39 -1541.521339 0.6768 BFGS: 1012 15:55:39 -1541.569834 0.6312 BFGS: 1013 15:55:39 -1541.621689 0.6146 BFGS: 1014 15:55:40 -1541.677257 0.6336 BFGS: 1015 15:55:40 -1541.736728 0.6809 BFGS: 1016 15:55:40 -1541.800400 0.7302 BFGS: 1017 15:55:40 -1541.869192 0.7850 BFGS: 1018 15:55:40 -1541.942722 0.8505 BFGS: 1019 15:55:41 -1542.022551 0.9189 BFGS: 1020 15:55:41 -1542.108275 1.0018 BFGS: 1021 15:55:41 -1542.201007 1.0891 BFGS: 1022 15:55:41 -1542.300900 1.1771 BFGS: 1023 15:55:42 -1542.408448 1.2724 BFGS: 1024 15:55:42 -1542.524269 1.3762 BFGS: 1025 15:55:42 -1542.649760 1.4906 BFGS: 1026 15:55:42 -1542.785452 1.6302 BFGS: 1027 15:55:43 -1542.932670 1.7795 BFGS: 1028 15:55:43 -1543.093319 1.9443 BFGS: 1029 15:55:43 -1543.266825 2.1397 BFGS: 1030 15:55:43 -1543.454115 2.3418 BFGS: 1031 15:55:44 -1543.657098 2.5407 BFGS: 1032 15:55:44 -1543.876449 2.8001 BFGS: 1033 15:55:44 -1544.115892 3.0806 BFGS: 1034 15:55:44 -1544.374869 3.3888 BFGS: 1035 15:55:45 -1544.656678 3.7456 BFGS: 1036 15:55:45 -1544.962962 4.1431 BFGS: 1037 15:55:45 -1545.297379 4.5846 BFGS: 1038 15:55:45 -1545.662569 5.0761 BFGS: 1039 15:55:46 -1546.062589 5.6284 BFGS: 1040 15:55:46 -1546.504504 6.2607 BFGS: 1041 15:55:46 -1546.996078 6.9707 BFGS: 1042 15:55:46 -1547.548720 7.7807 BFGS: 1043 15:55:47 -1548.171307 8.6651 BFGS: 1044 15:55:47 -1548.869082 9.6087 BFGS: 1045 15:55:47 -1549.635101 10.5718 BFGS: 1046 15:55:47 -1550.430536 11.4756 BFGS: 1047 15:55:48 -1551.172249 12.2852 BFGS: 1048 15:55:48 -1551.781439 12.9343 BFGS: 1049 15:55:48 -1552.179568 13.0771 BFGS: 1050 15:55:48 -1552.556695 12.9425 BFGS: 1051 15:55:49 -1552.997337 12.6179 BFGS: 1052 15:55:49 -1553.506254 12.1961 BFGS: 1053 15:55:49 -1554.081013 11.6739 BFGS: 1054 15:55:49 -1554.695435 11.6419 BFGS: 1055 15:55:49 -1555.350590 11.8582 BFGS: 1056 15:55:50 -1556.038551 11.8978 BFGS: 1057 15:55:50 -1556.750920 11.7935 BFGS: 1058 15:55:50 -1557.479696 11.5503 BFGS: 1059 15:55:50 -1558.211080 11.1879 BFGS: 1060 15:55:51 -1558.938630 10.7080 BFGS: 1061 15:55:51 -1559.660169 10.1044 BFGS: 1062 15:55:51 -1560.335517 9.4016 BFGS: 1063 15:55:51 -1560.949140 8.5553 BFGS: 1064 15:55:52 -1561.487580 7.5722 BFGS: 1065 15:55:52 -1561.936871 6.3783 BFGS: 1066 15:55:52 -1562.288080 4.9890 BFGS: 1067 15:55:52 -1562.537065 3.2972 BFGS: 1068 15:55:53 -1562.680928 1.4451 BFGS: 1069 15:55:53 -1562.721387 0.8578 BFGS: 1070 15:55:53 -1562.723092 0.4258 BFGS: 1071 15:55:53 -1562.724217 0.2011 BFGS: 1072 15:55:54 -1562.724327 0.0617 BFGS: 1073 15:55:54 -1562.724367 0.0239 BFGS: 1074 15:55:54 -1562.724376 0.0144 BFGS: 1075 15:55:54 -1562.724378 0.0102 BFGS: 1076 15:55:55 -1562.724379 0.0031 BFGS: 1077 15:55:55 -1562.724379 0.0013 BFGS: 1078 15:55:55 -1562.724379 0.0004 BFGS: 1079 15:55:56 -1562.724379 0.0001 BFGS: 1080 15:55:56 -1562.724379 0.0001 BFGS: 1081 15:55:56 -1562.724379 0.0000 BFGS: 1082 15:55:56 -1562.724379 0.0000 BFGS: 1083 15:55:57 -1562.724379 0.0000 BFGS: 1084 15:55:57 -1562.724379 0.0000 BFGS: 1085 15:55:57 -1562.724379 0.0000 BFGS: 1086 15:55:58 -1562.724379 0.0000 BFGS: 1087 15:55:58 -1562.724379 0.0000 BFGS: 1088 15:55:58 -1562.724379 0.0000 BFGS: 1089 15:55:58 -1562.724379 0.0000 BFGS: 1090 15:55:59 -1562.724379 0.0000 BFGS: 1091 15:55:59 -1562.724379 0.0000 BFGS: 1092 15:55:59 -1562.724379 0.0000 Minimization converged after 1092 steps. Maximum force component: 8.688657956831807e-09 eV/Angstrom Maximum stress component: 3.9086582463458804e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.42307764e-02] [0.00000000e+00 0.00000000e+00 9.75435005e-02] [0.00000000e+00 0.00000000e+00 2.88404123e-01] [0.00000000e+00 0.00000000e+00 9.27336844e-01] [0.00000000e+00 0.00000000e+00 3.61916564e-01] [0.00000000e+00 0.00000000e+00 8.05598732e-01] [1.67373167e-29 6.83558342e-30 4.72827894e-01] [1.00031754e-28 2.11903086e-28 6.70059038e-01] [0.00000000e+00 0.00000000e+00 5.59124057e-01] [6.66666667e-01 3.33333333e-01 6.58923057e-01] [6.66666667e-01 3.33333333e-01 5.10561734e-01] [6.66666667e-01 3.33333333e-01 7.32112945e-01] [6.66666667e-01 3.33333333e-01 4.10465797e-01] [6.66666667e-01 3.33333333e-01 8.54157659e-01] [6.66666667e-01 3.33333333e-01 1.08673753e-01] [6.66666667e-01 3.33333333e-01 2.49275999e-02] [6.66666667e-01 3.33333333e-01 2.50689987e-01] [6.66666667e-01 3.33333333e-01 1.81844753e-01] [3.33333333e-01 6.66666667e-01 7.43243087e-01] [3.33333333e-01 6.66666667e-01 3.56267505e-02] [3.33333333e-01 6.66666667e-01 1.70711461e-01] [3.33333333e-01 6.66666667e-01 2.99548327e-01] [3.33333333e-01 6.66666667e-01 3.99336449e-01] [3.33333333e-01 6.66666667e-01 5.47987958e-01] [3.33333333e-01 6.66666667e-01 6.21499628e-01] [3.33333333e-01 6.66666667e-01 8.43021683e-01] [3.33333333e-01 6.66666667e-01 9.16209777e-01] [0.00000000e+00 0.00000000e+00 2.00422145e-01] [0.00000000e+00 0.00000000e+00 3.18126239e-01] [0.00000000e+00 0.00000000e+00 5.40836728e-02] [0.00000000e+00 0.00000000e+00 4.29033759e-01] [0.00000000e+00 0.00000000e+00 9.70847257e-01] [0.00000000e+00 0.00000000e+00 5.29415695e-01] [0.00000000e+00 0.00000000e+00 6.40354575e-01] [0.00000000e+00 0.00000000e+00 7.61811811e-01] [0.00000000e+00 0.00000000e+00 8.97635779e-01] [6.66666667e-01 3.33333333e-01 9.45900649e-01] [6.66666667e-01 3.33333333e-01 6.88638047e-01] [6.66666667e-01 3.33333333e-01 2.25473081e-01] [6.66666667e-01 3.33333333e-01 3.80769588e-01] [6.66666667e-01 3.33333333e-01 8.24453218e-01] [6.66666667e-01 3.33333333e-01 4.53951695e-01] [6.66666667e-01 3.33333333e-01 6.02627605e-01] [6.66666667e-01 3.33333333e-01 7.89682448e-02] [6.66666667e-01 3.33333333e-01 1.52135236e-01] [3.33333333e-01 6.66666667e-01 5.77701838e-01] [3.33333333e-01 6.66666667e-01 4.91699524e-01] [3.33333333e-01 6.66666667e-01 7.13537243e-01] [3.33333333e-01 6.66666667e-01 9.95782349e-01] [3.33333333e-01 6.66666667e-01 7.86728017e-01] [3.33333333e-01 6.66666667e-01 3.43045839e-01] [3.33333333e-01 6.66666667e-01 8.72736663e-01] [3.33333333e-01 6.66666667e-01 1.27244379e-01] [3.33333333e-01 6.66666667e-01 2.69809100e-01]] cellpar = Cell([[2.132132533831583, 7.03376460168989e-17, 4.131529825225101e-15], [-1.0660662669157914, 1.8464809385334835, 1.467407106893845e-14], [4.309722289096133e-14, 1.6622583787492447e-13, 70.8608233972164]]) forces = [[-5.16589919e-25 -1.99180763e-24 -8.49145586e-10] [-1.52901463e-24 -5.89740408e-24 -2.51401897e-09] [ 2.35641441e-24 9.08868212e-24 3.87443677e-09] [ 3.37790642e-24 1.30285732e-23 5.55398270e-09] [-1.02620292e-24 -3.95806108e-24 -1.68729164e-09] [-7.08369480e-25 -2.73217861e-24 -1.16470717e-09] [ 6.05226766e-25 2.33435752e-24 9.95119038e-10] [-1.20015297e-24 -4.62898580e-24 -1.97330180e-09] [ 4.79878972e-26 1.85089152e-25 7.89021121e-11] [ 2.90250628e-24 1.11949566e-23 4.77232572e-09] [-1.70793791e-24 -6.58751054e-24 -2.80820616e-09] [ 4.35547438e-25 1.67990494e-24 7.16130832e-10] [-4.00311332e-24 -1.54427056e-23 -6.58289719e-09] [ 1.42378087e-26 5.49151784e-26 2.34099272e-11] [-1.58735933e-24 -6.12243937e-24 -2.60994981e-09] [ 1.61251412e-25 6.21946132e-25 2.65130954e-10] [-6.41050551e-25 -2.47252973e-24 -1.05402081e-09] [-1.36225039e-24 -5.25419500e-24 -2.23982377e-09] [ 2.27590689e-24 8.77816492e-24 3.74206562e-09] [ 1.58275059e-24 6.10466349e-24 2.60237209e-09] [ 5.29706322e-25 2.04307543e-24 8.70947676e-10] [ 2.22195533e-25 8.57007394e-25 3.65335801e-10] [-1.50261725e-24 -5.79558946e-24 -2.47061616e-09] [-1.67631613e-24 -6.46554546e-24 -2.75621336e-09] [ 1.28767841e-24 4.96657111e-24 2.11721188e-09] [ 2.37312490e-24 9.15313445e-24 3.90191231e-09] [ 8.74456313e-25 3.37305173e-24 1.43790656e-09] [-5.97892169e-26 -2.30606801e-25 -9.83059431e-11] [-2.47597641e-24 -9.54976317e-24 -4.07099215e-09] [ 9.74593480e-25 3.75900364e-24 1.60243496e-09] [-7.52914698e-25 -2.90344987e-24 -1.23777181e-09] [-9.16319558e-25 -3.53424133e-24 -1.50662047e-09] [ 1.09956518e-24 4.24101904e-24 1.80791449e-09] [-2.24760945e-24 -8.66902179e-24 -3.69553873e-09] [ 1.49344148e-24 5.76019856e-24 2.45552928e-09] [-2.30232988e-24 -8.88007828e-24 -3.78551052e-09] [ 5.35795643e-25 2.06661382e-24 8.80981915e-10] [-1.28721966e-24 -4.96480173e-24 -2.11645760e-09] [ 1.76774927e-24 6.81820273e-24 2.90654850e-09] [ 5.28440132e-24 2.03819174e-23 8.68865796e-09] [-1.20801444e-24 -4.65930749e-24 -1.98622771e-09] [ 3.44658637e-24 1.32938105e-23 5.66702485e-09] [ 1.06983415e-24 4.12634656e-24 1.75903048e-09] [ 1.03960323e-24 4.01008495e-24 1.70944253e-09] [ 1.97802919e-24 7.62925167e-24 3.25229256e-09] [-1.20731802e-24 -4.65669057e-24 -1.98511214e-09] [ 6.22959480e-25 2.40275253e-24 1.02427532e-09] [-1.62219666e-24 -6.25680683e-24 -2.66722965e-09] [-2.76617024e-24 -1.06693787e-23 -4.54824932e-09] [-1.73000286e-24 -6.67295393e-24 -2.84460354e-09] [ 3.67489356e-25 1.41801384e-24 6.04435640e-10] [-3.24922087e-25 -1.25322335e-24 -5.34239682e-10] [-7.34576307e-25 -2.83325825e-24 -1.20779666e-09] [-1.63062154e-24 -6.28876209e-24 -2.68090493e-09]] stress = [-2.80750272e-11 -2.80750272e-11 -3.90865825e-11 4.29327599e-25 7.70226868e-26 -3.76746109e-27] energy per atom = -28.939340347165025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0