element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 16:00:06 -75.997914 4.265350 BFGS: 1 16:00:07 -76.758547 2.789217 BFGS: 2 16:00:07 -77.192674 1.747134 BFGS: 3 16:00:07 -77.415451 1.098874 BFGS: 4 16:00:07 -77.514657 0.650967 BFGS: 5 16:00:08 -77.572302 0.706854 BFGS: 6 16:00:08 -77.660338 0.615988 BFGS: 7 16:00:08 -77.719118 0.642719 BFGS: 8 16:00:08 -77.761765 0.557575 BFGS: 9 16:00:08 -77.796964 0.553996 BFGS: 10 16:00:08 -77.833737 0.583670 BFGS: 11 16:00:08 -77.873605 0.567994 BFGS: 12 16:00:09 -77.910717 0.449206 BFGS: 13 16:00:09 -77.944695 0.466809 BFGS: 14 16:00:09 -77.979209 0.557999 BFGS: 15 16:00:09 -78.015398 0.627261 BFGS: 16 16:00:09 -78.051807 0.635761 BFGS: 17 16:00:09 -78.088145 0.590968 BFGS: 18 16:00:09 -78.121915 0.515493 BFGS: 19 16:00:09 -78.152409 0.419517 BFGS: 20 16:00:09 -78.177242 0.329549 BFGS: 21 16:00:09 -78.192326 1.363587 BFGS: 22 16:00:10 -78.153948 0.649083 BFGS: 23 16:00:10 -78.208394 0.348111 BFGS: 24 16:00:10 -78.220446 0.222959 BFGS: 25 16:00:10 -78.233831 0.211131 BFGS: 26 16:00:10 -78.246504 1.052186 BFGS: 27 16:00:10 -78.229166 2.355582 BFGS: 28 16:00:10 -78.256553 0.409118 BFGS: 29 16:00:10 -78.262611 0.397410 BFGS: 30 16:00:10 -78.270125 0.394679 BFGS: 31 16:00:10 -78.263751 2.498704 BFGS: 32 16:00:11 -78.280410 0.396755 BFGS: 33 16:00:11 -78.282654 0.126171 BFGS: 34 16:00:11 -78.284254 0.192849 BFGS: 35 16:00:11 -78.285250 0.160164 BFGS: 36 16:00:11 -78.286656 0.075433 BFGS: 37 16:00:11 -78.287747 0.211869 BFGS: 38 16:00:11 -78.288864 0.159672 BFGS: 39 16:00:11 -78.289566 0.089444 BFGS: 40 16:00:11 -78.290632 0.105518 BFGS: 41 16:00:11 -78.291552 0.157276 BFGS: 42 16:00:12 -78.293108 0.180552 BFGS: 43 16:00:12 -78.294883 0.135710 BFGS: 44 16:00:12 -78.297126 0.181218 BFGS: 45 16:00:12 -78.298999 0.168856 BFGS: 46 16:00:12 -78.301111 0.151728 BFGS: 47 16:00:12 -78.303426 0.170317 BFGS: 48 16:00:12 -78.305458 0.127951 BFGS: 49 16:00:12 -78.306687 0.076810 BFGS: 50 16:00:12 -78.307425 0.060436 BFGS: 51 16:00:13 -78.308108 0.058146 BFGS: 52 16:00:13 -78.308875 0.062898 BFGS: 53 16:00:13 -78.309540 0.052907 BFGS: 54 16:00:13 -78.309792 0.093772 BFGS: 55 16:00:13 -78.310196 0.054036 BFGS: 56 16:00:13 -78.310607 0.034019 BFGS: 57 16:00:13 -78.310836 0.075416 BFGS: 58 16:00:13 -78.310884 0.062008 BFGS: 59 16:00:13 -78.311192 0.026565 BFGS: 60 16:00:14 -78.311264 0.019864 BFGS: 61 16:00:14 -78.311341 0.018540 BFGS: 62 16:00:14 -78.311419 0.019686 BFGS: 63 16:00:14 -78.311486 0.019377 BFGS: 64 16:00:14 -78.311539 0.016316 BFGS: 65 16:00:14 -78.311589 0.017716 BFGS: 66 16:00:14 -78.311644 0.027662 BFGS: 67 16:00:14 -78.311701 0.029128 BFGS: 68 16:00:15 -78.311748 0.022970 BFGS: 69 16:00:15 -78.311782 0.023963 BFGS: 70 16:00:15 -78.311809 0.027595 BFGS: 71 16:00:15 -78.311835 0.028356 BFGS: 72 16:00:15 -78.311857 0.025218 BFGS: 73 16:00:15 -78.311875 0.020151 BFGS: 74 16:00:15 -78.311890 0.019219 BFGS: 75 16:00:16 -78.311901 0.016772 BFGS: 76 16:00:16 -78.311908 0.010544 BFGS: 77 16:00:16 -78.311911 0.004517 BFGS: 78 16:00:16 -78.311914 0.004343 BFGS: 79 16:00:16 -78.311916 0.004473 BFGS: 80 16:00:16 -78.311919 0.004141 BFGS: 81 16:00:16 -78.311921 0.002948 BFGS: 82 16:00:16 -78.311922 0.003069 BFGS: 83 16:00:16 -78.311924 0.004252 BFGS: 84 16:00:16 -78.311927 0.005621 BFGS: 85 16:00:17 -78.311931 0.005416 BFGS: 86 16:00:17 -78.311936 0.004684 BFGS: 87 16:00:17 -78.311939 0.003201 BFGS: 88 16:00:17 -78.311941 0.003825 BFGS: 89 16:00:17 -78.311943 0.004315 BFGS: 90 16:00:17 -78.311944 0.002975 BFGS: 91 16:00:17 -78.311945 0.002080 BFGS: 92 16:00:17 -78.311946 0.002656 BFGS: 93 16:00:17 -78.311946 0.003055 BFGS: 94 16:00:17 -78.311947 0.003180 BFGS: 95 16:00:18 -78.311948 0.003019 BFGS: 96 16:00:18 -78.311950 0.003622 BFGS: 97 16:00:18 -78.311951 0.003305 BFGS: 98 16:00:18 -78.311953 0.002540 BFGS: 99 16:00:18 -78.311954 0.001983 BFGS: 100 16:00:18 -78.311954 0.001303 BFGS: 101 16:00:18 -78.311955 0.001160 BFGS: 102 16:00:18 -78.311955 0.000910 BFGS: 103 16:00:19 -78.311955 0.000852 BFGS: 104 16:00:19 -78.311955 0.000860 BFGS: 105 16:00:19 -78.311955 0.000731 BFGS: 106 16:00:19 -78.311955 0.000647 BFGS: 107 16:00:19 -78.311955 0.000611 BFGS: 108 16:00:19 -78.311955 0.000575 BFGS: 109 16:00:19 -78.311955 0.000717 BFGS: 110 16:00:19 -78.311955 0.000952 BFGS: 111 16:00:19 -78.311956 0.001051 BFGS: 112 16:00:20 -78.311956 0.001351 BFGS: 113 16:00:20 -78.311956 0.001513 BFGS: 114 16:00:20 -78.311957 0.001631 BFGS: 115 16:00:20 -78.311957 0.001768 BFGS: 116 16:00:20 -78.311958 0.001305 BFGS: 117 16:00:20 -78.311958 0.000652 BFGS: 118 16:00:20 -78.311958 0.000678 BFGS: 119 16:00:21 -78.311958 0.000697 BFGS: 120 16:00:21 -78.311958 0.000732 BFGS: 121 16:00:21 -78.311958 0.000785 BFGS: 122 16:00:21 -78.311959 0.000838 BFGS: 123 16:00:21 -78.311959 0.000881 BFGS: 124 16:00:21 -78.311959 0.001065 BFGS: 125 16:00:21 -78.311959 0.001185 BFGS: 126 16:00:21 -78.311960 0.001511 BFGS: 127 16:00:21 -78.311961 0.001825 BFGS: 128 16:00:22 -78.311961 0.001358 BFGS: 129 16:00:22 -78.311962 0.000496 BFGS: 130 16:00:22 -78.311962 0.000086 BFGS: 131 16:00:22 -78.311962 0.000031 BFGS: 132 16:00:22 -78.311962 0.000012 BFGS: 133 16:00:22 -78.311962 0.000002 BFGS: 134 16:00:22 -78.311962 0.000001 BFGS: 135 16:00:22 -78.311962 0.000000 BFGS: 136 16:00:22 -78.311962 0.000001 BFGS: 137 16:00:22 -78.311962 0.000001 BFGS: 138 16:00:23 -78.311962 0.000001 BFGS: 139 16:00:23 -78.311962 0.000001 BFGS: 140 16:00:23 -78.311962 0.000001 BFGS: 141 16:00:23 -78.311962 0.000001 BFGS: 142 16:00:23 -78.311962 0.000001 BFGS: 143 16:00:23 -78.311962 0.000001 BFGS: 144 16:00:23 -78.311962 0.000001 BFGS: 145 16:00:23 -78.311962 0.000001 BFGS: 146 16:00:23 -78.311962 0.000001 BFGS: 147 16:00:23 -78.311962 0.000001 BFGS: 148 16:00:23 -78.311962 0.000001 BFGS: 149 16:00:24 -78.311962 0.000001 BFGS: 150 16:00:24 -78.311962 0.000001 BFGS: 151 16:00:24 -78.311962 0.000001 BFGS: 152 16:00:24 -78.311962 0.000001 BFGS: 153 16:00:24 -78.311962 0.000001 BFGS: 154 16:00:24 -78.311962 0.000001 BFGS: 155 16:00:24 -78.311962 0.000001 BFGS: 156 16:00:24 -78.311962 0.000001 BFGS: 157 16:00:24 -78.311962 0.000001 BFGS: 158 16:00:25 -78.311962 0.000001 BFGS: 159 16:00:25 -78.311962 0.000001 BFGS: 160 16:00:25 -78.311962 0.000000 BFGS: 161 16:00:25 -78.311962 0.000000 BFGS: 162 16:00:25 -78.311962 0.000000 BFGS: 163 16:00:25 -78.311962 0.000000 BFGS: 164 16:00:25 -78.311962 0.000000 BFGS: 165 16:00:25 -78.311962 0.000000 BFGS: 166 16:00:25 -78.311962 0.000000 BFGS: 167 16:00:26 -78.311962 0.000000 BFGS: 168 16:00:26 -78.311962 0.000000 BFGS: 169 16:00:26 -78.311962 0.000000 BFGS: 170 16:00:26 -78.311962 0.000000 BFGS: 171 16:00:26 -78.311962 0.000000 BFGS: 172 16:00:26 -78.311962 0.000000 BFGS: 173 16:00:26 -78.311962 0.000000 BFGS: 174 16:00:26 -78.311962 0.000000 BFGS: 175 16:00:26 -78.311962 0.000000 BFGS: 176 16:00:27 -78.311962 0.000000 BFGS: 177 16:00:27 -78.311962 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16:00:29 -78.311962 0.000000 BFGS: 204 16:00:30 -78.311962 0.000000 BFGS: 205 16:00:30 -78.311962 0.000000 BFGS: 206 16:00:30 -78.311962 0.000000 BFGS: 207 16:00:30 -78.311962 0.000000 BFGS: 208 16:00:30 -78.311962 0.000000 BFGS: 209 16:00:30 -78.311962 0.000000 BFGS: 210 16:00:30 -78.311962 0.000000 BFGS: 211 16:00:30 -78.311962 0.000000 BFGS: 212 16:00:30 -78.311962 0.000000 BFGS: 213 16:00:30 -78.311962 0.000000 BFGS: 214 16:00:31 -78.311962 0.000000 BFGS: 215 16:00:31 -78.311962 0.000000 BFGS: 216 16:00:31 -78.311962 0.000000 BFGS: 217 16:00:31 -78.311962 0.000000 BFGS: 218 16:00:31 -78.311962 0.000000 BFGS: 219 16:00:31 -78.311962 0.000000 BFGS: 220 16:00:31 -78.311962 0.000000 BFGS: 221 16:00:31 -78.311962 0.000000 BFGS: 222 16:00:31 -78.311962 0.000000 BFGS: 223 16:00:31 -78.311962 0.000000 BFGS: 224 16:00:32 -78.311962 0.000000 BFGS: 225 16:00:32 -78.311962 0.000000 BFGS: 226 16:00:32 -78.311962 0.000000 BFGS: 227 16:00:32 -78.311962 0.000000 BFGS: 228 16:00:32 -78.311962 0.000000 BFGS: 229 16:00:32 -78.311962 0.000000 BFGS: 230 16:00:32 -78.311962 0.000000 BFGS: 231 16:00:32 -78.311962 0.000000 BFGS: 232 16:00:32 -78.311962 0.000000 BFGS: 233 16:00:32 -78.311962 0.000000 BFGS: 234 16:00:32 -78.311962 0.000000 BFGS: 235 16:00:33 -78.311962 0.000000 BFGS: 236 16:00:33 -78.311962 0.000000 BFGS: 237 16:00:33 -78.311962 0.000000 BFGS: 238 16:00:33 -78.311962 0.000000 BFGS: 239 16:00:33 -78.311962 0.000000 BFGS: 240 16:00:33 -78.311962 0.000000 BFGS: 241 16:00:33 -78.311962 0.000000 BFGS: 242 16:00:33 -78.311962 0.000000 BFGS: 243 16:00:33 -78.311962 0.000000 BFGS: 244 16:00:33 -78.311962 0.000000 BFGS: 245 16:00:33 -78.311962 0.000000 BFGS: 246 16:00:34 -78.311962 0.000000 BFGS: 247 16:00:34 -78.311962 0.000000 BFGS: 248 16:00:34 -78.311962 0.000000 BFGS: 249 16:00:34 -78.311962 0.000000 BFGS: 250 16:00:34 -78.311962 0.000000 BFGS: 251 16:00:34 -78.311962 0.000000 BFGS: 252 16:00:34 -78.311962 0.000000 BFGS: 253 16:00:34 -78.311962 0.000000 BFGS: 254 16:00:34 -78.311962 0.000000 BFGS: 255 16:00:34 -78.311962 0.000000 BFGS: 256 16:00:34 -78.311962 0.000000 BFGS: 257 16:00:35 -78.311962 0.000000 BFGS: 258 16:00:35 -78.311962 0.000000 BFGS: 259 16:00:35 -78.311962 0.000000 BFGS: 260 16:00:35 -78.311962 0.000000 BFGS: 261 16:00:35 -78.311962 0.000000 BFGS: 262 16:00:35 -78.311962 0.000000 BFGS: 263 16:00:35 -78.311962 0.000000 BFGS: 264 16:00:35 -78.311962 0.000000 BFGS: 265 16:00:35 -78.311962 0.000000 BFGS: 266 16:00:35 -78.311962 0.000000 BFGS: 267 16:00:35 -78.311962 0.000000 BFGS: 268 16:00:35 -78.311962 0.000000 BFGS: 269 16:00:36 -78.311962 0.000000 BFGS: 270 16:00:36 -78.311962 0.000000 BFGS: 271 16:00:36 -78.311962 0.000000 BFGS: 272 16:00:36 -78.311962 0.000000 BFGS: 273 16:00:36 -78.311962 0.000000 BFGS: 274 16:00:36 -78.311962 0.000000 BFGS: 275 16:00:36 -78.311962 0.000000 BFGS: 276 16:00:36 -78.311962 0.000000 BFGS: 277 16:00:36 -78.311962 0.000000 BFGS: 278 16:00:36 -78.311962 0.000000 BFGS: 279 16:00:36 -78.311962 0.000000 BFGS: 280 16:00:36 -78.311962 0.000000 BFGS: 281 16:00:36 -78.311962 0.000000 BFGS: 282 16:00:37 -78.311962 0.000000 BFGS: 283 16:00:37 -78.311962 0.000000 BFGS: 284 16:00:37 -78.311962 0.000000 BFGS: 285 16:00:37 -78.311962 0.000000 BFGS: 286 16:00:37 -78.311962 0.000000 BFGS: 287 16:00:37 -78.311962 0.000000 BFGS: 288 16:00:37 -78.311962 0.000000 BFGS: 289 16:00:37 -78.311962 0.000000 BFGS: 290 16:00:37 -78.311962 0.000000 BFGS: 291 16:00:37 -78.311962 0.000000 BFGS: 292 16:00:37 -78.311962 0.000000 BFGS: 293 16:00:37 -78.311962 0.000000 BFGS: 294 16:00:37 -78.311962 0.000000 BFGS: 295 16:00:37 -78.311962 0.000000 BFGS: 296 16:00:38 -78.311962 0.000000 BFGS: 297 16:00:38 -78.311962 0.000000 BFGS: 298 16:00:38 -78.311962 0.000000 BFGS: 299 16:00:38 -78.311962 0.000000 BFGS: 300 16:00:38 -78.311962 0.000000 BFGS: 301 16:00:38 -78.311962 0.000000 BFGS: 302 16:00:38 -78.311962 0.000000 BFGS: 303 16:00:38 -78.311962 0.000000 BFGS: 304 16:00:38 -78.311962 0.000000 BFGS: 305 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16:01:05 -78.311962 0.000000 BFGS: 612 16:01:05 -78.311962 0.000000 BFGS: 613 16:01:05 -78.311962 0.000000 BFGS: 614 16:01:05 -78.311962 0.000000 BFGS: 615 16:01:05 -78.311962 0.000000 BFGS: 616 16:01:05 -78.311962 0.000000 BFGS: 617 16:01:06 -78.311962 0.000000 BFGS: 618 16:01:06 -78.311962 0.000000 BFGS: 619 16:01:06 -78.311962 0.000000 BFGS: 620 16:01:06 -78.311962 0.000000 BFGS: 621 16:01:06 -78.311962 0.000000 BFGS: 622 16:01:06 -78.311962 0.000000 BFGS: 623 16:01:06 -78.311962 0.000000 BFGS: 624 16:01:06 -78.311962 0.000000 BFGS: 625 16:01:06 -78.311962 0.000000 BFGS: 626 16:01:06 -78.311962 0.000000 BFGS: 627 16:01:06 -78.311962 0.000000 BFGS: 628 16:01:06 -78.311962 0.000000 BFGS: 629 16:01:07 -78.311962 0.000000 BFGS: 630 16:01:07 -78.311962 0.000000 BFGS: 631 16:01:07 -78.311962 0.000000 BFGS: 632 16:01:07 -78.311962 0.000000 BFGS: 633 16:01:07 -78.311962 0.000000 BFGS: 634 16:01:07 -78.311962 0.000000 BFGS: 635 16:01:07 -78.311962 0.000000 BFGS: 636 16:01:07 -78.311962 0.000000 BFGS: 637 16:01:07 -78.311962 0.000000 BFGS: 638 16:01:07 -78.311962 0.000000 BFGS: 639 16:01:07 -78.311962 0.000000 BFGS: 640 16:01:07 -78.311962 0.000000 BFGS: 641 16:01:07 -78.311962 0.000000 Minimization converged after 641 steps. Maximum force component: 8.413065022416776e-09 eV/Angstrom Maximum stress component: 6.018801247043532e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.85734107 0.73767442 0.37070994] [0.29935893 0.61820558 0.37070994] [0.2747964 0.97963122 0.6847709 ] [0.07835 0.17794 0.19390234] [0.63764191 0.92531779 0.96631003] [0.51905809 0.43056221 0.96631003] [0.07835 0.67794 0.02046495] [0.8819036 0.37624878 0.6847709 ] [0.87879018 0.85361897 0.11774186] [0.07835 0.67794 0.55281639] [0.27790983 0.50226104 0.11774186] [0.57835 0.17794 0.81982083]] cellpar = Cell([[4.85001480590975, -0.29125980719765776, 0.14054642233593273], [-1.5434536946202004, 4.705961253728532, 0.018643219870103114], [-0.18393559734846981, -0.08477648108318311, 6.171614662297182]]) forces = [[ 3.15010906e-10 6.43290421e-11 -1.47542423e-10] [ 1.78170589e-10 1.87867000e-10 -2.35088365e-10] [-5.87098647e-10 1.03416897e-09 -1.41068435e-10] [-4.04304390e-09 8.71527295e-11 9.50572232e-10] [ 7.15618509e-10 -7.09309611e-10 -1.60478414e-09] [ 4.75110401e-09 3.57281907e-09 4.76272460e-09] [ 3.55460286e-10 -9.84708176e-10 -1.65657787e-09] [ 1.32206879e-09 3.03498365e-09 2.74027667e-09] [-3.33197198e-09 -8.41306502e-09 -4.51576304e-09] [-2.80042656e-11 2.40703790e-09 8.53092430e-10] [-6.09509991e-10 -1.98447953e-10 -9.73281969e-10] [ 9.62203706e-10 -8.28316304e-11 -3.25600935e-11]] stress = [ 6.83648012e-11 -5.64945165e-10 6.01880125e-10 7.80114517e-11 -1.60026636e-10 4.81718001e-10] energy per atom = -6.525996797410891 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 16:01:22 -39.539205 10.858865 BFGS: 1 16:01:22 -41.468953 5.060162 BFGS: 2 16:01:22 -41.879885 8.444156 BFGS: 3 16:01:22 -42.296177 7.752085 BFGS: 4 16:01:22 -42.616652 6.808603 BFGS: 5 16:01:22 -42.920989 6.112316 BFGS: 6 16:01:22 -43.205295 6.199381 BFGS: 7 16:01:22 -43.545494 7.689849 BFGS: 8 16:01:22 -43.945200 7.678452 BFGS: 9 16:01:23 -44.250086 6.545520 BFGS: 10 16:01:23 -44.910691 9.091879 BFGS: 11 16:01:23 -45.449549 11.146095 BFGS: 12 16:01:23 -45.929766 11.934943 BFGS: 13 16:01:23 -46.373045 13.858645 BFGS: 14 16:01:23 -46.792732 18.544668 BFGS: 15 16:01:23 -47.243050 22.534489 BFGS: 16 16:01:23 -47.787654 23.571608 BFGS: 17 16:01:23 -48.385931 23.401917 BFGS: 18 16:01:23 -49.005655 23.525782 BFGS: 19 16:01:23 -48.745562 34.753905 BFGS: 20 16:01:24 -50.237069 20.243332 BFGS: 21 16:01:24 -50.809860 15.701430 BFGS: 22 16:01:24 -51.291812 10.552934 BFGS: 23 16:01:24 -49.183778 44.019341 BFGS: 24 16:01:24 -51.558884 4.405152 BFGS: 25 16:01:24 -51.687317 4.271511 BFGS: 26 16:01:24 -51.813440 4.059630 BFGS: 27 16:01:24 -51.930581 3.825982 BFGS: 28 16:01:24 -52.039962 3.597644 BFGS: 29 16:01:24 -52.140850 3.605472 BFGS: 30 16:01:24 -52.233439 3.632092 BFGS: 31 16:01:24 -52.317217 2.875491 BFGS: 32 16:01:25 -52.389337 2.548428 BFGS: 33 16:01:25 -52.451176 2.325890 BFGS: 34 16:01:25 -52.503733 2.065046 BFGS: 35 16:01:25 -52.547189 1.825149 BFGS: 36 16:01:25 -52.581829 1.574507 BFGS: 37 16:01:25 -52.607832 1.324758 BFGS: 38 16:01:25 -52.625409 1.064296 BFGS: 39 16:01:25 -52.634859 0.832677 BFGS: 40 16:01:25 -52.637440 0.722661 BFGS: 41 16:01:25 -52.640124 0.597891 BFGS: 42 16:01:25 -52.644134 0.392703 BFGS: 43 16:01:26 -52.646633 0.250495 BFGS: 44 16:01:26 -52.647825 0.202885 BFGS: 45 16:01:26 -52.648459 0.173235 BFGS: 46 16:01:26 -52.649024 0.110424 BFGS: 47 16:01:26 -52.649337 0.036741 BFGS: 48 16:01:26 -52.649432 0.028949 BFGS: 49 16:01:26 -52.649470 0.030605 BFGS: 50 16:01:26 -52.649530 0.036721 BFGS: 51 16:01:26 -52.649631 0.050003 BFGS: 52 16:01:26 -52.649756 0.054831 BFGS: 53 16:01:26 -52.649848 0.048346 BFGS: 54 16:01:26 -52.649895 0.036756 BFGS: 55 16:01:27 -52.649928 0.025561 BFGS: 56 16:01:27 -52.649962 0.014701 BFGS: 57 16:01:27 -52.649987 0.010525 BFGS: 58 16:01:27 -52.649997 0.010273 BFGS: 59 16:01:27 -52.650002 0.010727 BFGS: 60 16:01:27 -52.650006 0.010462 BFGS: 61 16:01:27 -52.650012 0.008534 BFGS: 62 16:01:27 -52.650016 0.005196 BFGS: 63 16:01:27 -52.650017 0.002789 BFGS: 64 16:01:27 -52.650018 0.001875 BFGS: 65 16:01:27 -52.650018 0.002405 BFGS: 66 16:01:27 -52.650019 0.003220 BFGS: 67 16:01:28 -52.650019 0.002859 BFGS: 68 16:01:28 -52.650019 0.002158 BFGS: 69 16:01:28 -52.650020 0.001752 BFGS: 70 16:01:28 -52.650020 0.001723 BFGS: 71 16:01:28 -52.650020 0.001828 BFGS: 72 16:01:28 -52.650020 0.001262 BFGS: 73 16:01:28 -52.650020 0.001279 BFGS: 74 16:01:28 -52.650020 0.001156 BFGS: 75 16:01:28 -52.650020 0.001694 BFGS: 76 16:01:28 -52.650020 0.001357 BFGS: 77 16:01:28 -52.650020 0.000564 BFGS: 78 16:01:29 -52.650020 0.000128 BFGS: 79 16:01:29 -52.650020 0.000111 BFGS: 80 16:01:29 -52.650020 0.000174 BFGS: 81 16:01:29 -52.650020 0.000257 BFGS: 82 16:01:29 -52.650020 0.000252 BFGS: 83 16:01:29 -52.650020 0.000132 BFGS: 84 16:01:29 -52.650020 0.000073 BFGS: 85 16:01:29 -52.650020 0.000058 BFGS: 86 16:01:29 -52.650020 0.000075 BFGS: 87 16:01:29 -52.650020 0.000086 BFGS: 88 16:01:29 -52.650020 0.000059 BFGS: 89 16:01:30 -52.650020 0.000031 BFGS: 90 16:01:30 -52.650020 0.000027 BFGS: 91 16:01:30 -52.650020 0.000029 BFGS: 92 16:01:30 -52.650020 0.000018 BFGS: 93 16:01:30 -52.650020 0.000016 BFGS: 94 16:01:30 -52.650020 0.000016 BFGS: 95 16:01:30 -52.650020 0.000013 BFGS: 96 16:01:30 -52.650020 0.000013 BFGS: 97 16:01:30 -52.650020 0.000008 BFGS: 98 16:01:30 -52.650020 0.000007 BFGS: 99 16:01:30 -52.650020 0.000008 BFGS: 100 16:01:30 -52.650020 0.000009 BFGS: 101 16:01:31 -52.650020 0.000007 BFGS: 102 16:01:31 -52.650020 0.000006 BFGS: 103 16:01:31 -52.650020 0.000003 BFGS: 104 16:01:31 -52.650020 0.000001 BFGS: 105 16:01:31 -52.650020 0.000001 BFGS: 106 16:01:31 -52.650020 0.000001 BFGS: 107 16:01:31 -52.650020 0.000001 BFGS: 108 16:01:31 -52.650020 0.000000 BFGS: 109 16:01:31 -52.650020 0.000000 BFGS: 110 16:01:31 -52.650020 0.000000 BFGS: 111 16:01:31 -52.650020 0.000000 BFGS: 112 16:01:32 -52.650020 0.000000 BFGS: 113 16:01:32 -52.650020 0.000000 BFGS: 114 16:01:32 -52.650020 0.000000 BFGS: 115 16:01:32 -52.650020 0.000000 BFGS: 116 16:01:32 -52.650020 0.000000 BFGS: 117 16:01:32 -52.650020 0.000000 BFGS: 118 16:01:32 -52.650020 0.000000 BFGS: 119 16:01:32 -52.650020 0.000000 BFGS: 120 16:01:32 -52.650020 0.000000 BFGS: 121 16:01:32 -52.650020 0.000000 BFGS: 122 16:01:32 -52.650020 0.000000 BFGS: 123 16:01:32 -52.650020 0.000000 BFGS: 124 16:01:33 -52.650020 0.000000 BFGS: 125 16:01:33 -52.650020 0.000000 BFGS: 126 16:01:33 -52.650020 0.000000 BFGS: 127 16:01:33 -52.650020 0.000000 BFGS: 128 16:01:33 -52.650020 0.000000 BFGS: 129 16:01:33 -52.650020 0.000000 BFGS: 130 16:01:33 -52.650020 0.000000 BFGS: 131 16:01:33 -52.650020 0.000000 BFGS: 132 16:01:33 -52.650020 0.000000 BFGS: 133 16:01:33 -52.650020 0.000000 BFGS: 134 16:01:33 -52.650020 0.000000 BFGS: 135 16:01:34 -52.650020 0.000000 BFGS: 136 16:01:34 -52.650020 0.000000 BFGS: 137 16:01:34 -52.650020 0.000000 BFGS: 138 16:01:34 -52.650020 0.000000 BFGS: 139 16:01:34 -52.650020 0.000000 BFGS: 140 16:01:34 -52.650020 0.000000 BFGS: 141 16:01:34 -52.650020 0.000000 BFGS: 142 16:01:34 -52.650020 0.000000 BFGS: 143 16:01:34 -52.650020 0.000000 BFGS: 144 16:01:34 -52.650020 0.000000 BFGS: 145 16:01:34 -52.650020 0.000000 BFGS: 146 16:01:34 -52.650020 0.000000 BFGS: 147 16:01:35 -52.650020 0.000000 BFGS: 148 16:01:35 -52.650020 0.000000 BFGS: 149 16:01:35 -52.650020 0.000000 BFGS: 150 16:01:35 -52.650020 0.000000 BFGS: 151 16:01:35 -52.650020 0.000000 BFGS: 152 16:01:35 -52.650020 0.000000 BFGS: 153 16:01:35 -52.650020 0.000000 BFGS: 154 16:01:35 -52.650020 0.000000 BFGS: 155 16:01:35 -52.650020 0.000000 BFGS: 156 16:01:35 -52.650020 0.000000 BFGS: 157 16:01:35 -52.650020 0.000000 Minimization converged after 157 steps. Maximum force component: 8.494584188833974e-09 eV/Angstrom Maximum stress component: 1.8350294012555328e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.41459729 0.00821986 0.02949075] [0.58625089 0.9918205 0.50884854] [0.00519584 0.74797262 0.28476583] [0.99463452 0.25201931 0.77994631] [0.16690769 0.30235647 0.28115739] [0.83292268 0.69763546 0.78355475] [0.17514179 0.68902514 0.78491491] [0.82468857 0.31096679 0.27979723] [0.99633347 0.33180086 0.52532281] [0.00349689 0.66819106 0.02859174] [0.00349689 0.66819106 0.53938934] [0.99633347 0.33180086 0.03612041]] cellpar = Cell([[5.8325178730164575, -0.0034501626127156322, 0.002200245202558926], [0.10099329214798569, 7.151506086404485, -0.015077206172116487], [-0.028401639202332105, -0.03555554892113261, 6.009781656958225]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46864248e-09 8.66709274e-11 3.34103539e-09] [-1.96588190e-09 1.56557434e-10 -3.44117745e-09] [-6.00580030e-10 7.70500752e-09 -2.96726904e-09] [ 2.55445887e-10 -8.45029552e-09 3.34509287e-09] [ 3.47806206e-09 8.49458419e-09 3.19083005e-09] [-3.63270414e-09 -7.56770133e-09 -3.53256919e-09] [-3.15707105e-09 9.28517430e-10 -2.78192536e-09] [ 3.07139958e-09 4.39020875e-10 4.06954448e-09] [ 2.42282461e-09 -9.32156186e-10 2.61477884e-09] [-2.34013776e-09 -8.60206129e-10 -3.83834380e-09]] stress = [-2.88875471e-11 8.81966993e-12 -2.77203872e-11 -1.83502940e-10 -7.28820383e-12 -1.27226783e-10] energy per atom = -4.387501685339345 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 16:01:48 -64.749459 24.523654 BFGS: 1 16:01:48 -66.793275 14.198810 BFGS: 2 16:01:48 -68.168629 4.895467 BFGS: 3 16:01:48 -69.231241 4.165287 BFGS: 4 16:01:48 -70.032817 3.461876 BFGS: 5 16:01:48 -70.613665 2.638379 BFGS: 6 16:01:48 -71.054590 1.716225 BFGS: 7 16:01:48 -71.404765 1.569790 BFGS: 8 16:01:49 -71.701720 1.546570 BFGS: 9 16:01:49 -71.926981 1.415176 BFGS: 10 16:01:49 -72.113863 1.288792 BFGS: 11 16:01:49 -72.271569 1.225898 BFGS: 12 16:01:49 -72.406705 1.234717 BFGS: 13 16:01:49 -72.522002 1.121673 BFGS: 14 16:01:49 -72.622002 0.977847 BFGS: 15 16:01:49 -72.710123 0.773665 BFGS: 16 16:01:49 -72.789332 0.747557 BFGS: 17 16:01:49 -72.860873 0.710110 BFGS: 18 16:01:49 -72.925738 0.641111 BFGS: 19 16:01:49 -72.982429 0.590635 BFGS: 20 16:01:49 -73.034399 0.675969 BFGS: 21 16:01:49 -73.067505 1.088448 BFGS: 22 16:01:49 -73.097636 0.433708 BFGS: 23 16:01:49 -73.122819 0.334319 BFGS: 24 16:01:50 -73.137953 0.362482 BFGS: 25 16:01:50 -73.160421 0.384954 BFGS: 26 16:01:50 -73.177532 0.342361 BFGS: 27 16:01:50 -73.193274 0.346550 BFGS: 28 16:01:50 -73.210812 0.354696 BFGS: 29 16:01:50 -73.227713 0.363049 BFGS: 30 16:01:50 -73.243834 0.357414 BFGS: 31 16:01:50 -73.256208 0.302327 BFGS: 32 16:01:50 -73.269812 0.335650 BFGS: 33 16:01:50 -73.288557 0.335673 BFGS: 34 16:01:50 -73.304117 0.367378 BFGS: 35 16:01:50 -73.322583 0.447049 BFGS: 36 16:01:50 -73.335383 0.473977 BFGS: 37 16:01:50 -73.353091 0.432050 BFGS: 38 16:01:51 -73.368308 0.424906 BFGS: 39 16:01:51 -73.381931 0.341728 BFGS: 40 16:01:51 -73.389978 0.219388 BFGS: 41 16:01:51 -73.396929 0.231245 BFGS: 42 16:01:51 -73.402243 0.163428 BFGS: 43 16:01:51 -73.406625 0.199143 BFGS: 44 16:01:51 -73.409456 0.175283 BFGS: 45 16:01:51 -73.412277 0.199018 BFGS: 46 16:01:51 -73.415740 0.168783 BFGS: 47 16:01:51 -73.419794 0.175770 BFGS: 48 16:01:51 -73.423524 0.175762 BFGS: 49 16:01:51 -73.426632 0.167508 BFGS: 50 16:01:51 -73.429392 0.180453 BFGS: 51 16:01:51 -73.432619 0.181418 BFGS: 52 16:01:51 -73.436061 0.262273 BFGS: 53 16:01:52 -73.439379 0.348094 BFGS: 54 16:01:52 -73.442590 0.352277 BFGS: 55 16:01:52 -73.445631 0.247328 BFGS: 56 16:01:52 -73.447953 0.144076 BFGS: 57 16:01:52 -73.449453 0.097226 BFGS: 58 16:01:52 -73.450464 0.082775 BFGS: 59 16:01:52 -73.451403 0.081516 BFGS: 60 16:01:52 -73.452438 0.115849 BFGS: 61 16:01:52 -73.453509 0.152318 BFGS: 62 16:01:52 -73.454515 0.147243 BFGS: 63 16:01:52 -73.455501 0.119448 BFGS: 64 16:01:52 -73.456513 0.094129 BFGS: 65 16:01:52 -73.457611 0.087683 BFGS: 66 16:01:52 -73.458795 0.123464 BFGS: 67 16:01:53 -73.459924 0.145701 BFGS: 68 16:01:53 -73.460875 0.127490 BFGS: 69 16:01:53 -73.461684 0.116933 BFGS: 70 16:01:53 -73.462462 0.097503 BFGS: 71 16:01:53 -73.463267 0.087802 BFGS: 72 16:01:53 -73.464078 0.083717 BFGS: 73 16:01:53 -73.464885 0.066906 BFGS: 74 16:01:53 -73.465758 0.074498 BFGS: 75 16:01:53 -73.466725 0.081912 BFGS: 76 16:01:53 -73.467681 0.084908 BFGS: 77 16:01:53 -73.468490 0.074944 BFGS: 78 16:01:53 -73.469154 0.065031 BFGS: 79 16:01:53 -73.469789 0.064904 BFGS: 80 16:01:53 -73.470501 0.068962 BFGS: 81 16:01:53 -73.471237 0.093504 BFGS: 82 16:01:54 -73.471843 0.093078 BFGS: 83 16:01:54 -73.472250 0.067976 BFGS: 84 16:01:54 -73.472502 0.039758 BFGS: 85 16:01:54 -73.472676 0.031021 BFGS: 86 16:01:54 -73.472837 0.036242 BFGS: 87 16:01:54 -73.473036 0.057941 BFGS: 88 16:01:54 -73.473310 0.068409 BFGS: 89 16:01:54 -73.473641 0.056143 BFGS: 90 16:01:54 -73.473947 0.039626 BFGS: 91 16:01:54 -73.474188 0.049383 BFGS: 92 16:01:54 -73.474423 0.047442 BFGS: 93 16:01:54 -73.474751 0.066499 BFGS: 94 16:01:54 -73.475232 0.074082 BFGS: 95 16:01:54 -73.475839 0.089636 BFGS: 96 16:01:55 -73.476480 0.084718 BFGS: 97 16:01:55 -73.477114 0.078371 BFGS: 98 16:01:55 -73.477766 0.103179 BFGS: 99 16:01:55 -73.478433 0.110693 BFGS: 100 16:01:55 -73.479056 0.088265 BFGS: 101 16:01:55 -73.479617 0.078088 BFGS: 102 16:01:55 -73.480131 0.061665 BFGS: 103 16:01:55 -73.480561 0.046071 BFGS: 104 16:01:55 -73.480809 0.034117 BFGS: 105 16:01:55 -73.480905 0.020067 BFGS: 106 16:01:55 -73.480939 0.013561 BFGS: 107 16:01:55 -73.480967 0.015825 BFGS: 108 16:01:55 -73.481014 0.019608 BFGS: 109 16:01:55 -73.481077 0.023196 BFGS: 110 16:01:56 -73.481137 0.023004 BFGS: 111 16:01:56 -73.481173 0.024435 BFGS: 112 16:01:56 -73.481196 0.025831 BFGS: 113 16:01:56 -73.481220 0.020391 BFGS: 114 16:01:56 -73.481246 0.014101 BFGS: 115 16:01:56 -73.481268 0.011971 BFGS: 116 16:01:56 -73.481282 0.015292 BFGS: 117 16:01:56 -73.481297 0.019103 BFGS: 118 16:01:56 -73.481323 0.022200 BFGS: 119 16:01:56 -73.481380 0.029071 BFGS: 120 16:01:56 -73.481491 0.040206 BFGS: 121 16:01:56 -73.481652 0.038968 BFGS: 122 16:01:56 -73.481792 0.023159 BFGS: 123 16:01:56 -73.481866 0.016041 BFGS: 124 16:01:56 -73.481910 0.019277 BFGS: 125 16:01:57 -73.481980 0.022659 BFGS: 126 16:01:57 -73.482127 0.036262 BFGS: 127 16:01:57 -73.482396 0.047331 BFGS: 128 16:01:57 -73.482726 0.042562 BFGS: 129 16:01:57 -73.482936 0.020640 BFGS: 130 16:01:57 -73.482996 0.013457 BFGS: 131 16:01:57 -73.483010 0.012912 BFGS: 132 16:01:57 -73.483029 0.012236 BFGS: 133 16:01:57 -73.483070 0.012625 BFGS: 134 16:01:57 -73.483141 0.021753 BFGS: 135 16:01:57 -73.483226 0.024335 BFGS: 136 16:01:57 -73.483288 0.017174 BFGS: 137 16:01:57 -73.483325 0.017840 BFGS: 138 16:01:57 -73.483365 0.016618 BFGS: 139 16:01:58 -73.483435 0.019810 BFGS: 140 16:01:58 -73.483534 0.025911 BFGS: 141 16:01:58 -73.483617 0.020573 BFGS: 142 16:01:58 -73.483646 0.006623 BFGS: 143 16:01:58 -73.483649 0.004974 BFGS: 144 16:01:58 -73.483650 0.000601 BFGS: 145 16:01:58 -73.483650 0.000309 BFGS: 146 16:01:58 -73.483650 0.000298 BFGS: 147 16:01:58 -73.483650 0.000273 BFGS: 148 16:01:58 -73.483650 0.000346 BFGS: 149 16:01:58 -73.483650 0.000480 BFGS: 150 16:01:58 -73.483650 0.000608 BFGS: 151 16:01:58 -73.483650 0.000475 BFGS: 152 16:01:58 -73.483650 0.000225 BFGS: 153 16:01:58 -73.483650 0.000070 BFGS: 154 16:01:59 -73.483650 0.000031 BFGS: 155 16:01:59 -73.483650 0.000016 BFGS: 156 16:01:59 -73.483650 0.000004 BFGS: 157 16:01:59 -73.483650 0.000002 BFGS: 158 16:01:59 -73.483650 0.000000 BFGS: 159 16:01:59 -73.483650 0.000000 BFGS: 160 16:01:59 -73.483650 0.000000 BFGS: 161 16:01:59 -73.483650 0.000000 BFGS: 162 16:01:59 -73.483650 0.000000 Minimization converged after 162 steps. Maximum force component: 4.8410631059425685e-09 eV/Angstrom Maximum stress component: 2.8188066850862855e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.285932 0.04600761 0.46258403] [0.28119124 0.69984866 0.47596041] [0.89212646 0.31316415 0.50168039] [0.55926838 0.57305105 0.71001973] [0.55977323 0.08718779 0.73747434] [0.77136977 0.75657483 0.01077496] [0.06887071 0.35608819 0.17289386] [0.25567372 0.78379735 0.9603184 ] [0.01062752 0.57192451 0.99482544] [0.50911823 0.81632085 0.87283727] [0.14477176 0.35039448 0.40895464] [0.766537 0.34542052 0.69167653]] cellpar = Cell([[5.510301098480373, -0.10287168841509847, -0.415406239870806], [-0.4343211180703207, 4.486782120437075, -0.2868001488002946], [-0.7487079160902421, 0.05579619570100677, 7.0043408698567555]]) forces = [[ 1.08323298e-10 -7.20711157e-10 7.20070788e-10] [ 9.87525617e-11 -7.87317656e-10 4.33881459e-10] [-4.33645453e-09 7.51005466e-10 3.77025033e-09] [-1.59094551e-09 6.42008530e-10 -1.12547147e-09] [ 1.62823625e-09 2.68727485e-09 -2.25574587e-09] [ 6.25549335e-10 6.13199491e-11 9.48771950e-10] [-1.14527028e-09 1.33306038e-09 -3.61732947e-10] [-2.90236404e-09 -2.83589333e-09 1.07300323e-09] [ 2.47436915e-09 1.22463839e-09 -6.91323221e-10] [-8.86273666e-10 -1.84240811e-09 1.61271096e-09] [ 4.84106311e-09 3.85172619e-10 -3.38638773e-09] [ 1.08501982e-09 -8.98144510e-10 -7.38035105e-10]] stress = [-2.17584282e-11 1.50757081e-11 -2.81880669e-11 1.64171762e-11 1.01967730e-12 2.14411445e-11] energy per atom = -6.123637489754555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_mP12_3_ab3e_ace. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2