element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== 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', '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. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 16:21:33 -267.430386 0.733936 BFGS: 1 16:21:33 -267.482450 0.324883 BFGS: 2 16:21:33 -267.493303 0.310671 BFGS: 3 16:21:33 -267.511373 0.269676 BFGS: 4 16:21:33 -267.515544 0.258872 BFGS: 5 16:21:33 -267.533967 0.208153 BFGS: 6 16:21:33 -267.550038 0.241535 BFGS: 7 16:21:33 -267.565658 0.250673 BFGS: 8 16:21:34 -267.578947 0.203360 BFGS: 9 16:21:34 -267.586729 0.165298 BFGS: 10 16:21:34 -267.589857 0.135928 BFGS: 11 16:21:34 -267.595218 0.127541 BFGS: 12 16:21:34 -267.597947 0.092456 BFGS: 13 16:21:34 -267.599589 0.079534 BFGS: 14 16:21:34 -267.600271 0.070004 BFGS: 15 16:21:34 -267.600817 0.064071 BFGS: 16 16:21:34 -267.601335 0.062284 BFGS: 17 16:21:35 -267.601846 0.059373 BFGS: 18 16:21:35 -267.602320 0.055237 BFGS: 19 16:21:35 -267.602781 0.049743 BFGS: 20 16:21:35 -267.603199 0.043508 BFGS: 21 16:21:35 -267.603547 0.042181 BFGS: 22 16:21:35 -267.603848 0.041337 BFGS: 23 16:21:35 -267.604121 0.041952 BFGS: 24 16:21:35 -267.604340 0.041007 BFGS: 25 16:21:35 -267.604492 0.027123 BFGS: 26 16:21:35 -267.604607 0.023517 BFGS: 27 16:21:36 -267.604717 0.021073 BFGS: 28 16:21:36 -267.604818 0.020755 BFGS: 29 16:21:36 -267.604888 0.016196 BFGS: 30 16:21:36 -267.604928 0.011736 BFGS: 31 16:21:36 -267.604952 0.008405 BFGS: 32 16:21:36 -267.604967 0.008072 BFGS: 33 16:21:36 -267.604977 0.006921 BFGS: 34 16:21:36 -267.604984 0.006061 BFGS: 35 16:21:36 -267.604991 0.007891 BFGS: 36 16:21:36 -267.605000 0.008190 BFGS: 37 16:21:37 -267.605009 0.006095 BFGS: 38 16:21:37 -267.605015 0.005111 BFGS: 39 16:21:37 -267.605019 0.003404 BFGS: 40 16:21:37 -267.605020 0.001512 BFGS: 41 16:21:37 -267.605021 0.000746 BFGS: 42 16:21:37 -267.605021 0.000483 BFGS: 43 16:21:37 -267.605021 0.000307 BFGS: 44 16:21:37 -267.605021 0.000143 BFGS: 45 16:21:37 -267.605021 0.000078 BFGS: 46 16:21:37 -267.605021 0.000062 BFGS: 47 16:21:38 -267.605021 0.000089 BFGS: 48 16:21:38 -267.605021 0.000119 BFGS: 49 16:21:38 -267.605021 0.000164 BFGS: 50 16:21:38 -267.605021 0.000197 BFGS: 51 16:21:38 -267.605021 0.000212 BFGS: 52 16:21:38 -267.605021 0.000160 BFGS: 53 16:21:38 -267.605021 0.000079 BFGS: 54 16:21:38 -267.605021 0.000054 BFGS: 55 16:21:38 -267.605021 0.000044 BFGS: 56 16:21:38 -267.605021 0.000037 BFGS: 57 16:21:38 -267.605021 0.000018 BFGS: 58 16:21:39 -267.605021 0.000009 BFGS: 59 16:21:39 -267.605021 0.000008 BFGS: 60 16:21:39 -267.605021 0.000010 BFGS: 61 16:21:39 -267.605021 0.000007 BFGS: 62 16:21:39 -267.605021 0.000005 BFGS: 63 16:21:39 -267.605021 0.000003 BFGS: 64 16:21:39 -267.605021 0.000002 BFGS: 65 16:21:39 -267.605021 0.000002 BFGS: 66 16:21:39 -267.605021 0.000001 BFGS: 67 16:21:39 -267.605021 0.000001 BFGS: 68 16:21:39 -267.605021 0.000001 BFGS: 69 16:21:40 -267.605021 0.000001 BFGS: 70 16:21:40 -267.605021 0.000000 BFGS: 71 16:21:40 -267.605021 0.000000 BFGS: 72 16:21:40 -267.605021 0.000000 BFGS: 73 16:21:40 -267.605021 0.000000 BFGS: 74 16:21:40 -267.605021 0.000000 BFGS: 75 16:21:40 -267.605021 0.000000 BFGS: 76 16:21:40 -267.605021 0.000000 BFGS: 77 16:21:40 -267.605021 0.000000 BFGS: 78 16:21:40 -267.605021 0.000000 BFGS: 79 16:21:41 -267.605021 0.000000 BFGS: 80 16:21:41 -267.605021 0.000000 BFGS: 81 16:21:41 -267.605021 0.000000 BFGS: 82 16:21:41 -267.605021 0.000000 BFGS: 83 16:21:41 -267.605021 0.000000 BFGS: 84 16:21:41 -267.605021 0.000000 BFGS: 85 16:21:41 -267.605021 0.000000 BFGS: 86 16:21:41 -267.605021 0.000000 BFGS: 87 16:21:41 -267.605021 0.000000 BFGS: 88 16:21:41 -267.605021 0.000000 BFGS: 89 16:21:42 -267.605021 0.000000 BFGS: 90 16:21:42 -267.605021 0.000000 BFGS: 91 16:21:42 -267.605021 0.000000 BFGS: 92 16:21:42 -267.605021 0.000000 BFGS: 93 16:21:42 -267.605021 0.000000 BFGS: 94 16:21:42 -267.605021 0.000000 BFGS: 95 16:21:42 -267.605021 0.000000 BFGS: 96 16:21:42 -267.605021 0.000000 BFGS: 97 16:21:43 -267.605021 0.000000 BFGS: 98 16:21:43 -267.605021 0.000000 BFGS: 99 16:21:43 -267.605021 0.000000 BFGS: 100 16:21:43 -267.605021 0.000000 BFGS: 101 16:21:43 -267.605021 0.000000 BFGS: 102 16:21:43 -267.605021 0.000000 BFGS: 103 16:21:43 -267.605021 0.000000 BFGS: 104 16:21:43 -267.605021 0.000000 BFGS: 105 16:21:44 -267.605021 0.000000 BFGS: 106 16:21:44 -267.605021 0.000000 BFGS: 107 16:21:44 -267.605021 0.000000 BFGS: 108 16:21:44 -267.605021 0.000000 BFGS: 109 16:21:44 -267.605021 0.000000 BFGS: 110 16:21:44 -267.605021 0.000000 BFGS: 111 16:21:44 -267.605021 0.000000 BFGS: 112 16:21:45 -267.605021 0.000000 BFGS: 113 16:21:45 -267.605021 0.000000 BFGS: 114 16:21:45 -267.605021 0.000000 BFGS: 115 16:21:45 -267.605021 0.000000 BFGS: 116 16:21:45 -267.605021 0.000000 BFGS: 117 16:21:45 -267.605021 0.000000 BFGS: 118 16:21:45 -267.605021 0.000000 BFGS: 119 16:21:45 -267.605021 0.000000 BFGS: 120 16:21:46 -267.605021 0.000000 BFGS: 121 16:21:46 -267.605021 0.000000 BFGS: 122 16:21:46 -267.605021 0.000000 BFGS: 123 16:21:46 -267.605021 0.000000 BFGS: 124 16:21:46 -267.605021 0.000000 BFGS: 125 16:21:46 -267.605021 0.000000 BFGS: 126 16:21:46 -267.605021 0.000000 BFGS: 127 16:21:46 -267.605021 0.000000 BFGS: 128 16:21:47 -267.605021 0.000000 BFGS: 129 16:21:47 -267.605021 0.000000 BFGS: 130 16:21:47 -267.605021 0.000000 BFGS: 131 16:21:47 -267.605021 0.000000 BFGS: 132 16:21:47 -267.605021 0.000000 BFGS: 133 16:21:47 -267.605021 0.000000 BFGS: 134 16:21:47 -267.605021 0.000000 BFGS: 135 16:21:48 -267.605021 0.000000 BFGS: 136 16:21:48 -267.605021 0.000000 BFGS: 137 16:21:48 -267.605021 0.000000 BFGS: 138 16:21:48 -267.605021 0.000000 BFGS: 139 16:21:48 -267.605021 0.000000 BFGS: 140 16:21:48 -267.605021 0.000000 BFGS: 141 16:21:48 -267.605021 0.000000 BFGS: 142 16:21:48 -267.605021 0.000000 BFGS: 143 16:21:49 -267.605021 0.000000 BFGS: 144 16:21:49 -267.605021 0.000000 BFGS: 145 16:21:49 -267.605021 0.000000 BFGS: 146 16:21:49 -267.605021 0.000000 BFGS: 147 16:21:49 -267.605021 0.000000 BFGS: 148 16:21:49 -267.605021 0.000000 BFGS: 149 16:21:49 -267.605021 0.000000 BFGS: 150 16:21:49 -267.605021 0.000000 BFGS: 151 16:21:50 -267.605021 0.000000 BFGS: 152 16:21:50 -267.605021 0.000000 BFGS: 153 16:21:50 -267.605021 0.000000 BFGS: 154 16:21:50 -267.605021 0.000000 BFGS: 155 16:21:50 -267.605021 0.000000 BFGS: 156 16:21:50 -267.605021 0.000000 BFGS: 157 16:21:50 -267.605021 0.000000 BFGS: 158 16:21:51 -267.605021 0.000000 BFGS: 159 16:21:51 -267.605021 0.000000 BFGS: 160 16:21:51 -267.605021 0.000000 BFGS: 161 16:21:51 -267.605021 0.000000 BFGS: 162 16:21:51 -267.605021 0.000000 BFGS: 163 16:21:51 -267.605021 0.000000 BFGS: 164 16:21:51 -267.605021 0.000000 BFGS: 165 16:21:51 -267.605021 0.000000 BFGS: 166 16:21:52 -267.605021 0.000000 BFGS: 167 16:21:52 -267.605021 0.000000 BFGS: 168 16:21:52 -267.605021 0.000000 BFGS: 169 16:21:52 -267.605021 0.000000 BFGS: 170 16:21:52 -267.605021 0.000000 BFGS: 171 16:21:52 -267.605021 0.000000 BFGS: 172 16:21:52 -267.605021 0.000000 BFGS: 173 16:21:52 -267.605021 0.000000 BFGS: 174 16:21:53 -267.605021 0.000000 BFGS: 175 16:21:53 -267.605021 0.000000 BFGS: 176 16:21:53 -267.605021 0.000000 BFGS: 177 16:21:53 -267.605021 0.000000 BFGS: 178 16:21:53 -267.605021 0.000000 BFGS: 179 16:21:53 -267.605021 0.000000 BFGS: 180 16:21:53 -267.605021 0.000000 BFGS: 181 16:21:54 -267.605021 0.000000 BFGS: 182 16:21:54 -267.605021 0.000000 BFGS: 183 16:21:54 -267.605021 0.000000 BFGS: 184 16:21:54 -267.605021 0.000000 BFGS: 185 16:21:54 -267.605021 0.000000 BFGS: 186 16:21:54 -267.605021 0.000000 BFGS: 187 16:21:54 -267.605021 0.000000 BFGS: 188 16:21:54 -267.605021 0.000000 BFGS: 189 16:21:55 -267.605021 0.000000 BFGS: 190 16:21:55 -267.605021 0.000000 BFGS: 191 16:21:55 -267.605021 0.000000 BFGS: 192 16:21:55 -267.605021 0.000000 BFGS: 193 16:21:55 -267.605021 0.000000 BFGS: 194 16:21:55 -267.605021 0.000000 BFGS: 195 16:21:55 -267.605021 0.000000 BFGS: 196 16:21:56 -267.605021 0.000000 BFGS: 197 16:21:56 -267.605021 0.000000 BFGS: 198 16:21:56 -267.605021 0.000000 BFGS: 199 16:21:56 -267.605021 0.000000 BFGS: 200 16:21:56 -267.605021 0.000000 BFGS: 201 16:21:56 -267.605021 0.000000 BFGS: 202 16:21:56 -267.605021 0.000000 BFGS: 203 16:21:56 -267.605021 0.000000 BFGS: 204 16:21:57 -267.605021 0.000000 BFGS: 205 16:21:57 -267.605021 0.000000 BFGS: 206 16:21:57 -267.605021 0.000000 BFGS: 207 16:21:57 -267.605021 0.000000 BFGS: 208 16:21:57 -267.605021 0.000000 BFGS: 209 16:21:57 -267.605021 0.000000 BFGS: 210 16:21:57 -267.605021 0.000000 BFGS: 211 16:21:58 -267.605021 0.000000 BFGS: 212 16:21:58 -267.605021 0.000000 BFGS: 213 16:21:58 -267.605021 0.000000 BFGS: 214 16:21:58 -267.605021 0.000000 BFGS: 215 16:21:58 -267.605021 0.000000 BFGS: 216 16:21:58 -267.605021 0.000000 BFGS: 217 16:21:58 -267.605021 0.000000 BFGS: 218 16:21:58 -267.605021 0.000000 BFGS: 219 16:21:59 -267.605021 0.000000 BFGS: 220 16:21:59 -267.605021 0.000000 BFGS: 221 16:21:59 -267.605021 0.000000 BFGS: 222 16:21:59 -267.605021 0.000000 BFGS: 223 16:21:59 -267.605021 0.000000 BFGS: 224 16:21:59 -267.605021 0.000000 BFGS: 225 16:21:59 -267.605021 0.000000 BFGS: 226 16:21:59 -267.605021 0.000000 BFGS: 227 16:22:00 -267.605021 0.000000 BFGS: 228 16:22:00 -267.605021 0.000000 BFGS: 229 16:22:00 -267.605021 0.000000 BFGS: 230 16:22:00 -267.605021 0.000000 BFGS: 231 16:22:00 -267.605021 0.000000 BFGS: 232 16:22:00 -267.605021 0.000000 BFGS: 233 16:22:00 -267.605021 0.000000 BFGS: 234 16:22:00 -267.605021 0.000000 BFGS: 235 16:22:01 -267.605021 0.000000 BFGS: 236 16:22:01 -267.605021 0.000000 BFGS: 237 16:22:01 -267.605021 0.000000 BFGS: 238 16:22:01 -267.605021 0.000000 BFGS: 239 16:22:01 -267.605021 0.000000 BFGS: 240 16:22:01 -267.605021 0.000000 BFGS: 241 16:22:01 -267.605021 0.000000 BFGS: 242 16:22:02 -267.605021 0.000000 BFGS: 243 16:22:02 -267.605021 0.000000 BFGS: 244 16:22:02 -267.605021 0.000000 BFGS: 245 16:22:02 -267.605021 0.000000 BFGS: 246 16:22:02 -267.605021 0.000000 BFGS: 247 16:22:02 -267.605021 0.000000 BFGS: 248 16:22:02 -267.605021 0.000000 BFGS: 249 16:22:02 -267.605021 0.000000 BFGS: 250 16:22:03 -267.605021 0.000000 BFGS: 251 16:22:03 -267.605021 0.000000 BFGS: 252 16:22:03 -267.605021 0.000000 BFGS: 253 16:22:03 -267.605021 0.000000 BFGS: 254 16:22:03 -267.605021 0.000000 BFGS: 255 16:22:03 -267.605021 0.000000 BFGS: 256 16:22:03 -267.605021 0.000000 BFGS: 257 16:22:03 -267.605021 0.000000 BFGS: 258 16:22:04 -267.605021 0.000000 BFGS: 259 16:22:04 -267.605021 0.000000 BFGS: 260 16:22:04 -267.605021 0.000000 BFGS: 261 16:22:04 -267.605021 0.000000 BFGS: 262 16:22:04 -267.605021 0.000000 BFGS: 263 16:22:04 -267.605021 0.000000 BFGS: 264 16:22:04 -267.605021 0.000000 BFGS: 265 16:22:04 -267.605021 0.000000 BFGS: 266 16:22:04 -267.605021 0.000000 BFGS: 267 16:22:05 -267.605021 0.000000 BFGS: 268 16:22:05 -267.605021 0.000000 BFGS: 269 16:22:05 -267.605021 0.000000 BFGS: 270 16:22:05 -267.605021 0.000000 BFGS: 271 16:22:05 -267.605021 0.000000 BFGS: 272 16:22:05 -267.605021 0.000000 BFGS: 273 16:22:05 -267.605021 0.000000 BFGS: 274 16:22:05 -267.605021 0.000000 BFGS: 275 16:22:06 -267.605021 0.000000 BFGS: 276 16:22:06 -267.605021 0.000000 BFGS: 277 16:22:06 -267.605021 0.000000 BFGS: 278 16:22:06 -267.605021 0.000000 BFGS: 279 16:22:06 -267.605021 0.000000 BFGS: 280 16:22:06 -267.605021 0.000000 BFGS: 281 16:22:06 -267.605021 0.000000 BFGS: 282 16:22:06 -267.605021 0.000000 BFGS: 283 16:22:07 -267.605021 0.000000 BFGS: 284 16:22:07 -267.605021 0.000000 BFGS: 285 16:22:07 -267.605021 0.000000 BFGS: 286 16:22:07 -267.605021 0.000000 BFGS: 287 16:22:07 -267.605021 0.000000 BFGS: 288 16:22:07 -267.605021 0.000000 BFGS: 289 16:22:07 -267.605021 0.000000 BFGS: 290 16:22:07 -267.605021 0.000000 BFGS: 291 16:22:07 -267.605021 0.000000 BFGS: 292 16:22:08 -267.605021 0.000000 BFGS: 293 16:22:08 -267.605021 0.000000 BFGS: 294 16:22:08 -267.605021 0.000000 BFGS: 295 16:22:08 -267.605021 0.000000 BFGS: 296 16:22:08 -267.605021 0.000000 BFGS: 297 16:22:08 -267.605021 0.000000 BFGS: 298 16:22:08 -267.605021 0.000000 BFGS: 299 16:22:08 -267.605021 0.000000 BFGS: 300 16:22:08 -267.605021 0.000000 BFGS: 301 16:22:09 -267.605021 0.000000 BFGS: 302 16:22:09 -267.605021 0.000000 BFGS: 303 16:22:09 -267.605021 0.000000 BFGS: 304 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16:22:11 -267.605021 0.000000 BFGS: 330 16:22:12 -267.605021 0.000000 BFGS: 331 16:22:12 -267.605021 0.000000 BFGS: 332 16:22:12 -267.605021 0.000000 BFGS: 333 16:22:12 -267.605021 0.000000 BFGS: 334 16:22:12 -267.605021 0.000000 BFGS: 335 16:22:12 -267.605021 0.000000 BFGS: 336 16:22:12 -267.605021 0.000000 BFGS: 337 16:22:12 -267.605021 0.000000 BFGS: 338 16:22:12 -267.605021 0.000000 BFGS: 339 16:22:13 -267.605021 0.000000 BFGS: 340 16:22:13 -267.605021 0.000000 BFGS: 341 16:22:13 -267.605021 0.000000 BFGS: 342 16:22:13 -267.605021 0.000000 BFGS: 343 16:22:13 -267.605021 0.000000 BFGS: 344 16:22:13 -267.605021 0.000000 BFGS: 345 16:22:13 -267.605021 0.000000 BFGS: 346 16:22:13 -267.605021 0.000000 BFGS: 347 16:22:13 -267.605021 0.000000 BFGS: 348 16:22:13 -267.605021 0.000000 BFGS: 349 16:22:14 -267.605021 0.000000 BFGS: 350 16:22:14 -267.605021 0.000000 BFGS: 351 16:22:14 -267.605021 0.000000 BFGS: 352 16:22:14 -267.605021 0.000000 BFGS: 353 16:22:14 -267.605021 0.000000 BFGS: 354 16:22:14 -267.605021 0.000000 BFGS: 355 16:22:14 -267.605021 0.000000 BFGS: 356 16:22:14 -267.605021 0.000000 BFGS: 357 16:22:14 -267.605021 0.000000 BFGS: 358 16:22:14 -267.605021 0.000000 BFGS: 359 16:22:15 -267.605021 0.000000 BFGS: 360 16:22:15 -267.605021 0.000000 BFGS: 361 16:22:15 -267.605021 0.000000 BFGS: 362 16:22:15 -267.605021 0.000000 BFGS: 363 16:22:15 -267.605021 0.000000 BFGS: 364 16:22:15 -267.605021 0.000000 BFGS: 365 16:22:15 -267.605021 0.000000 BFGS: 366 16:22:15 -267.605021 0.000000 BFGS: 367 16:22:16 -267.605021 0.000000 BFGS: 368 16:22:16 -267.605021 0.000000 BFGS: 369 16:22:16 -267.605021 0.000000 BFGS: 370 16:22:16 -267.605021 0.000000 BFGS: 371 16:22:16 -267.605021 0.000000 BFGS: 372 16:22:16 -267.605021 0.000000 BFGS: 373 16:22:16 -267.605021 0.000000 BFGS: 374 16:22:17 -267.605021 0.000000 BFGS: 375 16:22:17 -267.605021 0.000000 BFGS: 376 16:22:17 -267.605021 0.000000 BFGS: 377 16:22:17 -267.605021 0.000000 BFGS: 378 16:22:17 -267.605021 0.000000 BFGS: 379 16:22:17 -267.605021 0.000000 BFGS: 380 16:22:17 -267.605021 0.000000 BFGS: 381 16:22:18 -267.605021 0.000000 BFGS: 382 16:22:18 -267.605021 0.000000 BFGS: 383 16:22:18 -267.605021 0.000000 BFGS: 384 16:22:18 -267.605021 0.000000 BFGS: 385 16:22:18 -267.605021 0.000000 BFGS: 386 16:22:18 -267.605021 0.000000 BFGS: 387 16:22:18 -267.605021 0.000000 BFGS: 388 16:22:18 -267.605021 0.000000 BFGS: 389 16:22:18 -267.605021 0.000000 BFGS: 390 16:22:18 -267.605021 0.000000 BFGS: 391 16:22:19 -267.605021 0.000000 BFGS: 392 16:22:19 -267.605021 0.000000 BFGS: 393 16:22:19 -267.605021 0.000000 BFGS: 394 16:22:19 -267.605021 0.000000 BFGS: 395 16:22:19 -267.605021 0.000000 BFGS: 396 16:22:19 -267.605021 0.000000 BFGS: 397 16:22:19 -267.605021 0.000000 BFGS: 398 16:22:19 -267.605021 0.000000 BFGS: 399 16:22:19 -267.605021 0.000000 BFGS: 400 16:22:20 -267.605021 0.000000 BFGS: 401 16:22:20 -267.605021 0.000000 BFGS: 402 16:22:20 -267.605021 0.000000 BFGS: 403 16:22:20 -267.605021 0.000000 BFGS: 404 16:22:20 -267.605021 0.000000 BFGS: 405 16:22:20 -267.605021 0.000000 BFGS: 406 16:22:20 -267.605021 0.000000 BFGS: 407 16:22:20 -267.605021 0.000000 BFGS: 408 16:22:20 -267.605021 0.000000 BFGS: 409 16:22:21 -267.605021 0.000000 BFGS: 410 16:22:21 -267.605021 0.000000 BFGS: 411 16:22:21 -267.605021 0.000000 BFGS: 412 16:22:21 -267.605021 0.000000 BFGS: 413 16:22:21 -267.605021 0.000000 BFGS: 414 16:22:21 -267.605021 0.000000 BFGS: 415 16:22:21 -267.605021 0.000000 BFGS: 416 16:22:22 -267.605021 0.000000 BFGS: 417 16:22:22 -267.605021 0.000000 BFGS: 418 16:22:22 -267.605021 0.000000 BFGS: 419 16:22:22 -267.605021 0.000000 BFGS: 420 16:22:22 -267.605021 0.000000 BFGS: 421 16:22:22 -267.605021 0.000000 BFGS: 422 16:22:22 -267.605021 0.000000 BFGS: 423 16:22:22 -267.605021 0.000000 BFGS: 424 16:22:22 -267.605021 0.000000 BFGS: 425 16:22:23 -267.605021 0.000000 BFGS: 426 16:22:23 -267.605021 0.000000 BFGS: 427 16:22:23 -267.605021 0.000000 BFGS: 428 16:22:23 -267.605021 0.000000 BFGS: 429 16:22:23 -267.605021 0.000000 BFGS: 430 16:22:23 -267.605021 0.000000 BFGS: 431 16:22:23 -267.605021 0.000000 BFGS: 432 16:22:23 -267.605021 0.000000 BFGS: 433 16:22:23 -267.605021 0.000000 BFGS: 434 16:22:24 -267.605021 0.000000 BFGS: 435 16:22:24 -267.605021 0.000000 BFGS: 436 16:22:24 -267.605021 0.000000 BFGS: 437 16:22:24 -267.605021 0.000000 BFGS: 438 16:22:24 -267.605021 0.000000 BFGS: 439 16:22:24 -267.605021 0.000000 BFGS: 440 16:22:24 -267.605021 0.000000 BFGS: 441 16:22:24 -267.605021 0.000000 BFGS: 442 16:22:24 -267.605021 0.000000 BFGS: 443 16:22:24 -267.605021 0.000000 BFGS: 444 16:22:25 -267.605021 0.000000 BFGS: 445 16:22:25 -267.605021 0.000000 BFGS: 446 16:22:25 -267.605021 0.000000 BFGS: 447 16:22:25 -267.605021 0.000000 BFGS: 448 16:22:25 -267.605021 0.000000 BFGS: 449 16:22:25 -267.605021 0.000000 BFGS: 450 16:22:25 -267.605021 0.000000 BFGS: 451 16:22:25 -267.605021 0.000000 BFGS: 452 16:22:25 -267.605021 0.000000 BFGS: 453 16:22:25 -267.605021 0.000000 BFGS: 454 16:22:26 -267.605021 0.000000 BFGS: 455 16:22:26 -267.605021 0.000000 BFGS: 456 16:22:26 -267.605021 0.000000 BFGS: 457 16:22:26 -267.605021 0.000000 BFGS: 458 16:22:26 -267.605021 0.000000 BFGS: 459 16:22:26 -267.605021 0.000000 BFGS: 460 16:22:26 -267.605021 0.000000 BFGS: 461 16:22:26 -267.605021 0.000000 BFGS: 462 16:22:26 -267.605021 0.000000 BFGS: 463 16:22:26 -267.605021 0.000000 BFGS: 464 16:22:27 -267.605021 0.000000 BFGS: 465 16:22:27 -267.605021 0.000000 BFGS: 466 16:22:27 -267.605021 0.000000 BFGS: 467 16:22:27 -267.605021 0.000000 BFGS: 468 16:22:27 -267.605021 0.000000 BFGS: 469 16:22:27 -267.605021 0.000000 BFGS: 470 16:22:27 -267.605021 0.000000 BFGS: 471 16:22:27 -267.605021 0.000000 BFGS: 472 16:22:28 -267.605021 0.000000 BFGS: 473 16:22:28 -267.605021 0.000000 BFGS: 474 16:22:28 -267.605021 0.000000 BFGS: 475 16:22:28 -267.605021 0.000000 BFGS: 476 16:22:28 -267.605021 0.000000 BFGS: 477 16:22:28 -267.605021 0.000000 BFGS: 478 16:22:28 -267.605021 0.000000 BFGS: 479 16:22:29 -267.605021 0.000000 BFGS: 480 16:22:29 -267.605021 0.000000 BFGS: 481 16:22:29 -267.605021 0.000000 BFGS: 482 16:22:29 -267.605021 0.000000 BFGS: 483 16:22:29 -267.605021 0.000000 BFGS: 484 16:22:29 -267.605021 0.000000 BFGS: 485 16:22:29 -267.605021 0.000000 BFGS: 486 16:22:30 -267.605021 0.000000 BFGS: 487 16:22:30 -267.605021 0.000000 BFGS: 488 16:22:30 -267.605021 0.000000 BFGS: 489 16:22:30 -267.605021 0.000000 BFGS: 490 16:22:30 -267.605021 0.000000 BFGS: 491 16:22:30 -267.605021 0.000000 BFGS: 492 16:22:30 -267.605021 0.000000 BFGS: 493 16:22:31 -267.605021 0.000000 BFGS: 494 16:22:31 -267.605021 0.000000 BFGS: 495 16:22:31 -267.605021 0.000000 Minimization converged after 495 steps. Maximum force component: 9.93003479443644e-09 eV/Angstrom Maximum stress component: 3.9933301982456046e-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', '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 3.62292015e-35 3.54648549e-02] [0.00000000e+00 0.00000000e+00 7.49868727e-01] [0.00000000e+00 0.00000000e+00 1.78451849e-01] [0.00000000e+00 1.44916806e-34 8.92477844e-01] [0.00000000e+00 7.24584030e-35 3.21438844e-01] [0.00000000e+00 1.37670966e-33 6.07412858e-01] [0.00000000e+00 8.69500836e-34 4.64425839e-01] [3.33333333e-01 6.66666667e-01 7.02509364e-01] [3.33333333e-01 6.66666667e-01 9.40220426e-01] [3.33333333e-01 6.66666667e-01 8.44551282e-01] [3.33333333e-01 6.66666667e-01 5.12168405e-01] [3.33333333e-01 6.66666667e-01 4.16499252e-01] [3.33333333e-01 6.66666667e-01 2.26194415e-01] [3.33333333e-01 6.66666667e-01 1.30525262e-01] [6.66666667e-01 3.33333333e-01 8.32074201e-02] [6.66666667e-01 3.33333333e-01 9.87538268e-01] [6.66666667e-01 3.33333333e-01 7.97228345e-01] [6.66666667e-01 3.33333333e-01 6.55155140e-01] [6.66666667e-01 3.33333333e-01 5.59486246e-01] [6.66666667e-01 3.33333333e-01 3.69181410e-01] [6.66666667e-01 3.33333333e-01 2.73512257e-01] [8.03039203e-36 0.00000000e+00 9.99879921e-01] [0.00000000e+00 1.15933445e-33 7.14450867e-01] [2.20673322e-34 2.82587772e-33 5.71827916e-01] [0.00000000e+00 1.15933445e-33 8.56892910e-01] [0.00000000e+00 0.00000000e+00 1.42866916e-01] [0.00000000e+00 4.34750418e-34 4.28840906e-01] [0.00000000e+00 2.17375209e-34 2.85853911e-01] [3.33333333e-01 6.66666667e-01 6.67092098e-01] [3.33333333e-01 6.66666667e-01 8.09164905e-01] [3.33333333e-01 6.66666667e-01 4.76676641e-01] [3.33333333e-01 6.66666667e-01 9.51394770e-02] [3.33333333e-01 6.66666667e-01 9.04728660e-01] [3.33333333e-01 6.66666667e-01 1.90702651e-01] [3.33333333e-01 6.66666667e-01 3.81113467e-01] [6.66666667e-01 3.33333333e-01 3.33689646e-01] [6.66666667e-01 3.33333333e-01 2.38126472e-01] [6.66666667e-01 3.33333333e-01 4.77156568e-02] [6.66666667e-01 3.33333333e-01 5.24100461e-01] [6.66666667e-01 3.33333333e-01 6.19663629e-01] [6.66666667e-01 3.33333333e-01 7.61810233e-01] [6.66666667e-01 3.33333333e-01 9.52152483e-01]] cellpar = Cell([[3.069171072635368, -2.4318047475041123e-18, -3.527362336273347e-20], [-1.534585536317684, 2.6579801174625626, -7.054724672546627e-20], [-6.125786808203326e-19, -1.7683623313572124e-18, 53.30353263379126]]) forces = [[-3.24564296e-29 -9.42760799e-29 2.84175251e-09] [ 1.14118658e-28 3.29432190e-28 -9.93003479e-09] [-9.82799256e-29 -2.83709708e-28 8.55182752e-09] [ 6.06044783e-29 2.71867733e-28 -7.52071222e-09] [-9.91147701e-29 -2.83091019e-28 8.55424609e-09] [ 7.81894708e-29 2.25713560e-28 -6.80365664e-09] [-3.91532979e-29 -1.13025835e-28 3.40692413e-09] [ 9.18045629e-29 2.65016946e-28 -7.98837385e-09] [ 5.20933702e-29 1.50380606e-28 -4.53290450e-09] [ 8.48011397e-29 2.44799804e-28 -7.37897099e-09] [-1.00553788e-29 -2.90273782e-29 8.74968764e-10] [-5.39586980e-29 -1.55765344e-28 4.69521599e-09] [-9.68499720e-29 -2.79581787e-28 8.42740011e-09] [-7.40918629e-29 -2.13884785e-28 6.44710330e-09] [-4.38211156e-29 -1.26500665e-28 3.81309428e-09] [-1.13967800e-29 -3.28996699e-29 9.91690785e-10] [ 8.99888918e-29 2.59775554e-28 -7.83038323e-09] [ 7.74113730e-29 2.23467385e-28 -6.73595046e-09] [ 5.19865741e-29 1.50654751e-28 -4.54116800e-09] [-7.22956607e-29 -2.08699596e-28 6.29080676e-09] [-9.86349632e-29 -2.90573553e-28 8.71658834e-09] [-2.73830577e-29 -7.29907241e-29 2.24228586e-09] [ 1.05751228e-28 3.05277499e-28 -9.20194287e-09] [ 6.86027395e-29 1.91981696e-28 -5.82901638e-09] [ 8.75534995e-29 2.52745183e-28 -7.61846758e-09] [-8.91069282e-29 -2.57229545e-28 7.75363918e-09] [-5.00721173e-29 -1.44545752e-28 4.35702519e-09] [-1.05895104e-28 -2.99635480e-28 9.07401143e-09] [ 8.45098909e-29 2.43959041e-28 -7.35362798e-09] [ 8.72627708e-29 2.51905921e-28 -7.59316982e-09] [-2.68362583e-29 -7.74696047e-29 2.33515696e-09] [-5.59314852e-29 -1.61460290e-28 4.86687807e-09] [ 7.16778949e-29 2.06916260e-28 -6.23705187e-09] [-9.71421157e-29 -2.80425133e-28 8.45282100e-09] [-5.95320981e-29 -1.71854364e-28 5.18018539e-09] [-8.31672659e-29 -2.45558133e-28 7.35969397e-09] [-9.58309068e-29 -2.76639999e-28 8.33872615e-09] [-3.67453046e-29 -1.06074557e-28 3.19739260e-09] [ 2.61537374e-29 7.54993367e-29 -2.27576741e-09] [ 7.69382916e-29 2.22101717e-28 -6.69478528e-09] [ 1.04475797e-28 2.95538292e-28 -8.95051039e-09] [ 2.01452655e-29 5.81543724e-29 -1.75294024e-09]] stress = [-2.72104267e-11 -2.72104267e-11 3.99333020e-11 1.59638294e-25 5.53003273e-26 -4.94746075e-27] energy per atom = -6.371548114293474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0