element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 14:45:58 -464.351714 0.8218 BFGS: 1 14:45:58 -464.467317 0.6850 BFGS: 2 14:45:58 -464.735257 0.3427 BFGS: 3 14:45:58 -464.766100 0.2342 BFGS: 4 14:45:58 -464.776796 0.1535 BFGS: 5 14:45:58 -464.783915 0.1389 BFGS: 6 14:45:58 -464.787685 0.1148 BFGS: 7 14:45:58 -464.791388 0.0874 BFGS: 8 14:45:58 -464.794246 0.0748 BFGS: 9 14:45:58 -464.796547 0.0850 BFGS: 10 14:45:58 -464.797495 0.0957 BFGS: 11 14:45:58 -464.799715 0.1064 BFGS: 12 14:45:58 -464.804717 0.1462 BFGS: 13 14:45:58 -464.812651 0.1953 BFGS: 14 14:45:58 -464.826161 0.2188 BFGS: 15 14:45:58 -464.838287 0.2351 BFGS: 16 14:45:58 -464.851745 0.2649 BFGS: 17 14:45:58 -464.869180 0.3176 BFGS: 18 14:45:58 -464.885829 0.3605 BFGS: 19 14:45:58 -464.897636 0.3844 BFGS: 20 14:45:58 -464.911494 0.3705 BFGS: 21 14:45:58 -464.928871 0.2803 BFGS: 22 14:45:58 -464.942046 0.2323 BFGS: 23 14:45:58 -464.952488 0.2290 BFGS: 24 14:45:59 -464.958459 0.2085 BFGS: 25 14:45:59 -464.962533 0.1900 BFGS: 26 14:45:59 -464.967073 0.1617 BFGS: 27 14:45:59 -464.972386 0.1531 BFGS: 28 14:45:59 -464.979662 0.1266 BFGS: 29 14:45:59 -464.983822 0.1309 BFGS: 30 14:45:59 -464.988552 0.1137 BFGS: 31 14:45:59 -464.994905 0.1074 BFGS: 32 14:45:59 -465.000965 0.1093 BFGS: 33 14:45:59 -465.007525 0.1081 BFGS: 34 14:45:59 -465.014755 0.1087 BFGS: 35 14:45:59 -465.021608 0.1047 BFGS: 36 14:45:59 -465.029754 0.1126 BFGS: 37 14:45:59 -465.036617 0.1435 BFGS: 38 14:45:59 -465.043160 0.1747 BFGS: 39 14:45:59 -465.051133 0.1900 BFGS: 40 14:45:59 -465.058194 0.1953 BFGS: 41 14:45:59 -465.068029 0.1845 BFGS: 42 14:45:59 -465.076539 0.1587 BFGS: 43 14:45:59 -465.084208 0.1376 BFGS: 44 14:45:59 -465.090108 0.1357 BFGS: 45 14:45:59 -465.094170 0.1439 BFGS: 46 14:45:59 -465.098106 0.1410 BFGS: 47 14:46:00 -465.103454 0.1336 BFGS: 48 14:46:00 -465.112688 0.1466 BFGS: 49 14:46:00 -465.123543 0.1846 BFGS: 50 14:46:00 -465.133115 0.1977 BFGS: 51 14:46:00 -465.141605 0.1972 BFGS: 52 14:46:00 -465.151335 0.1858 BFGS: 53 14:46:00 -465.159978 0.1676 BFGS: 54 14:46:00 -465.166585 0.1416 BFGS: 55 14:46:00 -465.175694 0.1107 BFGS: 56 14:46:00 -465.180816 0.0730 BFGS: 57 14:46:00 -465.184230 0.0407 BFGS: 58 14:46:00 -465.186170 0.0363 BFGS: 59 14:46:00 -465.185815 0.0361 BFGS: 60 14:46:00 -465.186212 0.0389 BFGS: 61 14:46:00 -465.187703 0.0471 BFGS: 62 14:46:01 -465.189721 0.0407 BFGS: 63 14:46:01 -465.191554 0.0238 BFGS: 64 14:46:01 -465.191923 0.0155 BFGS: 65 14:46:01 -465.191982 0.0164 BFGS: 66 14:46:01 -465.192003 0.0159 BFGS: 67 14:46:01 -465.192036 0.0146 BFGS: 68 14:46:01 -465.192048 0.0125 BFGS: 69 14:46:01 -465.192110 0.0118 BFGS: 70 14:46:01 -465.192252 0.0159 BFGS: 71 14:46:01 -465.192396 0.0139 BFGS: 72 14:46:01 -465.192483 0.0080 BFGS: 73 14:46:01 -465.197910 0.0072 BFGS: 74 14:46:01 -465.197923 0.0066 BFGS: 75 14:46:01 -465.197924 0.0063 BFGS: 76 14:46:02 -465.197933 0.0059 BFGS: 77 14:46:02 -465.197949 0.0057 BFGS: 78 14:46:02 -465.197969 0.0054 BFGS: 79 14:46:02 -465.198002 0.0066 BFGS: 80 14:46:02 -465.198096 0.0101 BFGS: 81 14:46:02 -465.198535 0.0122 BFGS: 82 14:46:02 -465.199263 0.0110 BFGS: 83 14:46:03 -465.199904 0.0052 BFGS: 84 14:46:03 -465.199921 0.0020 BFGS: 85 14:46:03 -465.199891 0.0006 BFGS: 86 14:46:03 -465.199926 0.0002 BFGS: 87 14:46:03 -465.199932 0.0001 BFGS: 88 14:46:03 -465.199929 0.0000 BFGS: 89 14:46:03 -465.199927 0.0000 BFGS: 90 14:46:03 -465.199927 0.0000 BFGS: 91 14:46:03 -465.199927 0.0000 BFGS: 92 14:46:03 -465.199928 0.0000 BFGS: 93 14:46:03 -465.199932 0.0000 BFGS: 94 14:46:03 -465.199931 0.0000 BFGS: 95 14:46:03 -465.199929 0.0000 BFGS: 96 14:46:04 -465.199887 0.0000 BFGS: 97 14:46:04 -465.199933 0.0001 BFGS: 98 14:46:04 -465.199934 0.0000 BFGS: 99 14:46:04 -465.199927 0.0000 BFGS: 100 14:46:04 -465.199932 0.0000 BFGS: 101 14:46:04 -465.199930 0.0000 BFGS: 102 14:46:04 -465.199928 0.0000 BFGS: 103 14:46:04 -465.199927 0.0000 BFGS: 104 14:46:04 -465.199929 0.0000 BFGS: 105 14:46:04 -465.199932 0.0000 BFGS: 106 14:46:04 -465.199930 0.0000 BFGS: 107 14:46:04 -465.199932 0.0000 BFGS: 108 14:46:05 -465.199927 0.0000 BFGS: 109 14:46:05 -465.199930 0.0000 BFGS: 110 14:46:05 -465.199926 0.0000 BFGS: 111 14:46:05 -465.199930 0.0000 BFGS: 112 14:46:05 -465.199931 0.0000 BFGS: 113 14:46:05 -465.199888 0.0000 BFGS: 114 14:46:05 -465.199931 0.0000 BFGS: 115 14:46:05 -465.199929 0.0000 BFGS: 116 14:46:05 -465.199929 0.0000 BFGS: 117 14:46:05 -465.199939 0.0000 BFGS: 118 14:46:05 -465.199932 0.0000 BFGS: 119 14:46:05 -465.199935 0.0000 BFGS: 120 14:46:06 -465.199933 0.0000 BFGS: 121 14:46:06 -465.199936 0.0000 BFGS: 122 14:46:06 -465.199933 0.0000 BFGS: 123 14:46:06 -465.199936 0.0000 BFGS: 124 14:46:06 -465.199934 0.0000 BFGS: 125 14:46:06 -465.199935 0.0000 BFGS: 126 14:46:06 -465.199934 0.0000 BFGS: 127 14:46:06 -465.199936 0.0000 BFGS: 128 14:46:06 -465.199934 0.0000 BFGS: 129 14:46:06 -465.199936 0.0000 BFGS: 130 14:46:06 -465.199933 0.0000 BFGS: 131 14:46:06 -465.199934 0.0000 BFGS: 132 14:46:06 -465.199895 0.0000 BFGS: 133 14:46:07 -465.199930 0.0000 BFGS: 134 14:46:07 -465.199935 0.0000 BFGS: 135 14:46:07 -465.199933 0.0000 BFGS: 136 14:46:07 -465.199933 0.0000 BFGS: 137 14:46:07 -465.199893 0.0000 BFGS: 138 14:46:07 -465.199926 0.0000 BFGS: 139 14:46:07 -465.199931 0.0000 BFGS: 140 14:46:07 -465.199931 0.0000 BFGS: 141 14:46:08 -465.199930 0.0000 BFGS: 142 14:46:08 -465.199929 0.0000 BFGS: 143 14:46:08 -465.199888 0.0000 BFGS: 144 14:46:08 -465.199933 0.0000 BFGS: 145 14:46:08 -465.199931 0.0000 BFGS: 146 14:46:08 -465.199929 0.0000 BFGS: 147 14:46:08 -465.199930 0.0000 BFGS: 148 14:46:08 -465.199888 0.0000 BFGS: 149 14:46:08 -465.199931 0.0000 BFGS: 150 14:46:08 -465.199931 0.0000 BFGS: 151 14:46:09 -465.199931 0.0000 BFGS: 152 14:46:09 -465.199929 0.0000 BFGS: 153 14:46:09 -465.199931 0.0000 BFGS: 154 14:46:09 -465.199929 0.0000 BFGS: 155 14:46:09 -465.199930 0.0000 BFGS: 156 14:46:09 -465.199888 0.0000 BFGS: 157 14:46:09 -465.199931 0.0000 BFGS: 158 14:46:09 -465.199930 0.0000 BFGS: 159 14:46:09 -465.199931 0.0000 BFGS: 160 14:46:09 -465.199929 0.0000 BFGS: 161 14:46:09 -465.199929 0.0000 BFGS: 162 14:46:10 -465.199930 0.0000 BFGS: 163 14:46:10 -465.199931 0.0000 BFGS: 164 14:46:10 -465.199929 0.0000 BFGS: 165 14:46:10 -465.199931 0.0000 BFGS: 166 14:46:10 -465.199888 0.0000 BFGS: 167 14:46:10 -465.199932 0.0000 BFGS: 168 14:46:10 -465.199930 0.0000 BFGS: 169 14:46:10 -465.199929 0.0000 BFGS: 170 14:46:10 -465.199931 0.0000 BFGS: 171 14:46:11 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0.0000 BFGS: 198 14:46:13 -465.199930 0.0000 BFGS: 199 14:46:13 -465.199931 0.0000 BFGS: 200 14:46:13 -465.199930 0.0000 BFGS: 201 14:46:13 -465.199930 0.0000 BFGS: 202 14:46:13 -465.199931 0.0000 BFGS: 203 14:46:13 -465.199930 0.0000 BFGS: 204 14:46:14 -465.199931 0.0000 BFGS: 205 14:46:14 -465.199929 0.0000 BFGS: 206 14:46:14 -465.199931 0.0000 BFGS: 207 14:46:14 -465.199930 0.0000 BFGS: 208 14:46:14 -465.199931 0.0000 BFGS: 209 14:46:14 -465.199931 0.0000 BFGS: 210 14:46:14 -465.199930 0.0000 BFGS: 211 14:46:14 -465.199889 0.0000 BFGS: 212 14:46:14 -465.199930 0.0000 BFGS: 213 14:46:14 -465.199932 0.0000 BFGS: 214 14:46:15 -465.199929 0.0000 BFGS: 215 14:46:15 -465.199932 0.0000 BFGS: 216 14:46:15 -465.199931 0.0000 BFGS: 217 14:46:15 -465.199930 0.0000 BFGS: 218 14:46:15 -465.199931 0.0000 BFGS: 219 14:46:15 -465.199930 0.0000 BFGS: 220 14:46:15 -465.199931 0.0000 BFGS: 221 14:46:15 -465.199931 0.0000 BFGS: 222 14:46:15 -465.199930 0.0000 BFGS: 223 14:46:15 -465.199930 0.0000 BFGS: 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0.0000 BFGS: 277 14:46:20 -465.199931 0.0000 BFGS: 278 14:46:20 -465.199931 0.0000 BFGS: 279 14:46:20 -465.199930 0.0000 BFGS: 280 14:46:20 -465.199931 0.0000 BFGS: 281 14:46:20 -465.199931 0.0000 BFGS: 282 14:46:21 -465.199930 0.0000 BFGS: 283 14:46:21 -465.199931 0.0000 BFGS: 284 14:46:21 -465.199931 0.0000 BFGS: 285 14:46:21 -465.199931 0.0000 BFGS: 286 14:46:21 -465.199888 0.0000 BFGS: 287 14:46:21 -465.199930 0.0000 BFGS: 288 14:46:21 -465.199930 0.0000 BFGS: 289 14:46:21 -465.199930 0.0000 BFGS: 290 14:46:21 -465.199931 0.0000 BFGS: 291 14:46:21 -465.199931 0.0000 BFGS: 292 14:46:21 -465.199931 0.0000 BFGS: 293 14:46:21 -465.199930 0.0000 BFGS: 294 14:46:21 -465.199931 0.0000 BFGS: 295 14:46:22 -465.199930 0.0000 BFGS: 296 14:46:22 -465.199931 0.0000 BFGS: 297 14:46:22 -465.199930 0.0000 BFGS: 298 14:46:22 -465.199931 0.0000 BFGS: 299 14:46:22 -465.199931 0.0000 BFGS: 300 14:46:22 -465.199931 0.0000 BFGS: 301 14:46:22 -465.199930 0.0000 BFGS: 302 14:46:22 -465.199931 0.0000 BFGS: 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0.0000 BFGS: 9990 15:00:54 -465.199927 0.0000 BFGS: 9991 15:00:54 -465.199929 0.0000 BFGS: 9992 15:00:54 -465.199885 0.0000 BFGS: 9993 15:00:54 -465.199929 0.0000 BFGS: 9994 15:00:55 -465.199928 0.0000 BFGS: 9995 15:00:55 -465.199886 0.0000 BFGS: 9996 15:00:55 -465.199929 0.0000 BFGS: 9997 15:00:55 -465.199927 0.0000 BFGS: 9998 15:00:55 -465.199928 0.0000 BFGS: 9999 15:00:55 -465.199929 0.0000 BFGS: 10000 15:00:55 -465.199928 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0160218741280267e-06 eV/Angstrom Maximum stress component: 9.082812048548524e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.08563737 0.09704258 0.75767444] [0.08563737 0.90295742 0.25767444] [0.58563737 0.59704258 0.75767444] [0.58563737 0.40295742 0.25767444] [0.23982283 0.84556317 0.6633389 ] [0.23982283 0.15443683 0.1633389 ] [0.73982283 0.34556317 0.6633389 ] [0.73982283 0.65443683 0.1633389 ] [0.58267759 0.09704321 0.75767447] [0.58267759 0.90295679 0.25767447] [0.08267759 0.59704321 0.75767447] [0.08267759 0.40295679 0.25767447] [0.55351337 0.91853267 0.97703 ] [0.55351337 0.08146733 0.47703 ] [0.05351337 0.41853267 0.97703 ] [0.05351337 0.58146733 0.47703 ] [0.36716544 0.99432093 0.79068213] [0.36716544 0.00567907 0.29068213] [0.86716544 0.49432093 0.79068213] [0.86716544 0.50567907 0.29068213] [0.2400834 0.65694309 0.66360006] [0.2400834 0.34305691 0.16360006] [0.7400834 0.15694309 0.66360006] [0.7400834 0.84305691 0.16360006]] cellpar = Cell([[5.284145082332579, -2.724476896357448e-19, -0.07508476289910201], [-5.718262624728253e-19, 8.484338685221791, 1.2313783200764626e-17], [-5.1721941360281125, 1.1567158350091932e-17, 7.953174234450944]]) forces = [[-8.89684326e-08 -5.52734457e-07 -8.70073699e-08] [-8.89684326e-08 5.52734457e-07 -8.70073699e-08] [-8.89684326e-08 -5.52734457e-07 -8.70073699e-08] [-8.89684326e-08 5.52734457e-07 -8.70073699e-08] [-1.17738035e-07 -2.67797767e-07 -1.87761873e-07] [-1.17738035e-07 2.67797767e-07 -1.87761873e-07] [-1.17738035e-07 -2.67797767e-07 -1.87761873e-07] [-1.17738035e-07 2.67797767e-07 -1.87761873e-07] [-5.10168931e-08 -4.13121673e-07 -3.82799721e-07] [-5.10168931e-08 4.13121673e-07 -3.82799721e-07] [-5.10168931e-08 -4.13121673e-07 -3.82799721e-07] [-5.10168931e-08 4.13121673e-07 -3.82799721e-07] [-7.83254134e-07 -2.19290910e-07 -3.79121074e-09] [-7.83254134e-07 2.19290910e-07 -3.79121074e-09] [-7.83254134e-07 -2.19290910e-07 -3.79121074e-09] [-7.83254134e-07 2.19290910e-07 -3.79121074e-09] [ 3.20921876e-07 -1.63529423e-06 -2.05333167e-07] [ 3.20921876e-07 1.63529423e-06 -2.05333167e-07] [ 3.20921876e-07 -1.63529423e-06 -2.05333167e-07] [ 3.20921876e-07 1.63529423e-06 -2.05333167e-07] [ 7.20055621e-07 2.01602187e-06 8.66693342e-07] [ 7.20055621e-07 -2.01602187e-06 8.66693342e-07] [ 7.20055621e-07 2.01602187e-06 8.66693342e-07] [ 7.20055621e-07 -2.01602187e-06 8.66693342e-07]] stress = [ 6.82073648e-08 -1.80997262e-08 9.08281205e-08 -1.47733415e-27 6.09237225e-09 6.67235903e-27] energy per atom = -19.383330323248227 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 15:01:06 -462.159081 3.3110 BFGS: 1 15:01:06 -463.473301 1.1651 BFGS: 2 15:01:06 -463.686351 0.9442 BFGS: 3 15:01:06 -463.806419 0.6749 BFGS: 4 15:01:06 -463.852238 0.4863 BFGS: 5 15:01:07 -463.871762 0.4112 BFGS: 6 15:01:07 -463.896972 0.3469 BFGS: 7 15:01:07 -463.928838 0.4775 BFGS: 8 15:01:07 -463.959843 0.4790 BFGS: 9 15:01:07 -463.992949 0.4243 BFGS: 10 15:01:07 -464.028291 0.3588 BFGS: 11 15:01:07 -464.060656 0.3316 BFGS: 12 15:01:07 -464.090929 0.3281 BFGS: 13 15:01:07 -464.121050 0.3130 BFGS: 14 15:01:07 -464.147628 0.2984 BFGS: 15 15:01:08 -464.175010 0.2954 BFGS: 16 15:01:08 -464.199793 0.2947 BFGS: 17 15:01:08 -464.221359 0.2932 BFGS: 18 15:01:08 -464.239296 0.2904 BFGS: 19 15:01:08 -464.256248 0.2867 BFGS: 20 15:01:08 -464.271556 0.2820 BFGS: 21 15:01:08 -464.283677 0.2760 BFGS: 22 15:01:08 -464.294771 0.2688 BFGS: 23 15:01:08 -464.305481 0.2605 BFGS: 24 15:01:08 -464.314836 0.2508 BFGS: 25 15:01:08 -464.323970 0.2414 BFGS: 26 15:01:09 -464.333633 0.2396 BFGS: 27 15:01:09 -464.342665 0.2352 BFGS: 28 15:01:09 -464.352469 0.2281 BFGS: 29 15:01:09 -464.363544 0.2367 BFGS: 30 15:01:09 -464.374751 0.2430 BFGS: 31 15:01:09 -464.388088 0.2418 BFGS: 32 15:01:09 -464.402145 0.2313 BFGS: 33 15:01:09 -464.418585 0.2082 BFGS: 34 15:01:09 -464.432404 0.1650 BFGS: 35 15:01:09 -464.444476 0.1388 BFGS: 36 15:01:09 -464.450944 0.1348 BFGS: 37 15:01:09 -464.462075 0.1209 BFGS: 38 15:01:10 -464.468439 0.1053 BFGS: 39 15:01:10 -464.476435 0.0995 BFGS: 40 15:01:10 -464.483013 0.1271 BFGS: 41 15:01:10 -464.487707 0.1401 BFGS: 42 15:01:10 -464.493410 0.1469 BFGS: 43 15:01:10 -464.497178 0.1495 BFGS: 44 15:01:10 -464.500366 0.1462 BFGS: 45 15:01:10 -464.503185 0.1343 BFGS: 46 15:01:10 -464.509171 0.1040 BFGS: 47 15:01:10 -464.513785 0.0837 BFGS: 48 15:01:10 -464.516675 0.0759 BFGS: 49 15:01:10 -464.518070 0.0514 BFGS: 50 15:01:10 -464.519188 0.0412 BFGS: 51 15:01:10 -464.519964 0.0344 BFGS: 52 15:01:10 -464.520996 0.0421 BFGS: 53 15:01:10 -464.521194 0.0463 BFGS: 54 15:01:11 -464.521469 0.0491 BFGS: 55 15:01:11 -464.521996 0.0501 BFGS: 56 15:01:11 -464.523463 0.0516 BFGS: 57 15:01:11 -464.525983 0.0727 BFGS: 58 15:01:11 -464.526797 0.0804 BFGS: 59 15:01:11 -464.528196 0.0691 BFGS: 60 15:01:11 -464.529544 0.0440 BFGS: 61 15:01:11 -464.531977 0.0381 BFGS: 62 15:01:11 -464.533341 0.0286 BFGS: 63 15:01:11 -464.533581 0.0183 BFGS: 64 15:01:11 -464.533651 0.0164 BFGS: 65 15:01:12 -464.533700 0.0157 BFGS: 66 15:01:12 -464.533766 0.0151 BFGS: 67 15:01:12 -464.533803 0.0185 BFGS: 68 15:01:12 -464.533953 0.0234 BFGS: 69 15:01:12 -464.534691 0.0210 BFGS: 70 15:01:12 -464.534880 0.0137 BFGS: 71 15:01:12 -464.534905 0.0091 BFGS: 72 15:01:12 -464.534920 0.0051 BFGS: 73 15:01:12 -464.534930 0.0040 BFGS: 74 15:01:13 -464.534952 0.0042 BFGS: 75 15:01:13 -464.534957 0.0041 BFGS: 76 15:01:13 -464.534958 0.0038 BFGS: 77 15:01:13 -464.534973 0.0034 BFGS: 78 15:01:14 -464.534973 0.0036 BFGS: 79 15:01:14 -464.534964 0.0044 BFGS: 80 15:01:14 -464.534965 0.0047 BFGS: 81 15:01:14 -464.534963 0.0034 BFGS: 82 15:01:14 -464.534989 0.0013 BFGS: 83 15:01:15 -464.534992 0.0005 BFGS: 84 15:01:15 -464.534985 0.0002 BFGS: 85 15:01:15 -464.534986 0.0001 BFGS: 86 15:01:15 -464.534995 0.0000 BFGS: 87 15:01:15 -464.535001 0.0000 BFGS: 88 15:01:15 -464.534994 0.0000 BFGS: 89 15:01:15 -464.534999 0.0000 BFGS: 90 15:01:15 -464.534994 0.0000 BFGS: 91 15:01:15 -464.534983 0.0000 BFGS: 92 15:01:15 -464.534993 0.0000 BFGS: 93 15:01:15 -464.534998 0.0000 BFGS: 94 15:01:15 -464.534992 0.0000 BFGS: 95 15:01:15 -464.534992 0.0000 BFGS: 96 15:01:16 -464.534999 0.0000 BFGS: 97 15:01:16 -464.534991 0.0000 BFGS: 98 15:01:16 -464.534996 0.0000 BFGS: 99 15:01:16 -464.534996 0.0000 BFGS: 100 15:01:16 -464.534988 0.0000 BFGS: 101 15:01:16 -464.534992 0.0000 BFGS: 102 15:01:16 -464.534997 0.0000 BFGS: 103 15:01:16 -464.534993 0.0000 BFGS: 104 15:01:17 -464.534996 0.0000 BFGS: 105 15:01:17 -464.534991 0.0000 BFGS: 106 15:01:17 -464.534996 0.0000 BFGS: 107 15:01:17 -464.534996 0.0000 BFGS: 108 15:01:17 -464.534989 0.0000 BFGS: 109 15:01:17 -464.534998 0.0000 BFGS: 110 15:01:17 -464.534995 0.0000 BFGS: 111 15:01:17 -464.534992 0.0000 BFGS: 112 15:01:18 -464.534991 0.0000 BFGS: 113 15:01:18 -464.534996 0.0000 BFGS: 114 15:01:18 -464.534993 0.0000 BFGS: 115 15:01:18 -464.534992 0.0000 BFGS: 116 15:01:18 -464.534995 0.0000 BFGS: 117 15:01:19 -464.534994 0.0000 BFGS: 118 15:01:19 -464.534993 0.0000 BFGS: 119 15:01:19 -464.534995 0.0000 BFGS: 120 15:01:19 -464.534992 0.0000 BFGS: 121 15:01:19 -464.534996 0.0000 BFGS: 122 15:01:19 -464.534996 0.0000 BFGS: 123 15:01:19 -464.534993 0.0000 BFGS: 124 15:01:19 -464.534996 0.0000 BFGS: 125 15:01:19 -464.534996 0.0000 BFGS: 126 15:01:20 -464.534995 0.0000 BFGS: 127 15:01:20 -464.534992 0.0000 BFGS: 128 15:01:20 -464.534995 0.0000 BFGS: 129 15:01:20 -464.534991 0.0000 BFGS: 130 15:01:20 -464.534995 0.0000 BFGS: 131 15:01:20 -464.534991 0.0000 BFGS: 132 15:01:20 -464.534995 0.0000 BFGS: 133 15:01:21 -464.534990 0.0000 BFGS: 134 15:01:21 -464.534992 0.0000 BFGS: 135 15:01:21 -464.534992 0.0000 BFGS: 136 15:01:21 -464.534993 0.0000 BFGS: 137 15:01:21 -464.534992 0.0000 BFGS: 138 15:01:21 -464.534988 0.0000 BFGS: 139 15:01:22 -464.534993 0.0000 BFGS: 140 15:01:22 -464.534991 0.0000 BFGS: 141 15:01:22 -464.534992 0.0000 BFGS: 142 15:01:22 -464.534989 0.0000 BFGS: 143 15:01:22 -464.534992 0.0000 BFGS: 144 15:01:22 -464.534995 0.0000 BFGS: 145 15:01:22 -464.534990 0.0000 BFGS: 146 15:01:22 -464.534995 0.0000 BFGS: 147 15:01:22 -464.534991 0.0000 BFGS: 148 15:01:22 -464.534989 0.0000 BFGS: 149 15:01:22 -464.534992 0.0000 BFGS: 150 15:01:22 -464.534990 0.0000 BFGS: 151 15:01:23 -464.534992 0.0000 BFGS: 152 15:01:23 -464.534993 0.0000 BFGS: 153 15:01:23 -464.534990 0.0000 BFGS: 154 15:01:23 -464.534993 0.0000 BFGS: 155 15:01:23 -464.534990 0.0000 BFGS: 156 15:01:23 -464.534990 0.0000 BFGS: 157 15:01:23 -464.534991 0.0000 BFGS: 158 15:01:23 -464.534993 0.0000 BFGS: 159 15:01:24 -464.534991 0.0000 BFGS: 160 15:01:24 -464.534992 0.0000 BFGS: 161 15:01:24 -464.534991 0.0000 BFGS: 162 15:01:24 -464.534993 0.0000 BFGS: 163 15:01:24 -464.534990 0.0000 BFGS: 164 15:01:24 -464.534992 0.0000 BFGS: 165 15:01:24 -464.534993 0.0000 BFGS: 166 15:01:24 -464.534987 0.0000 BFGS: 167 15:01:24 -464.534992 0.0000 BFGS: 168 15:01:24 -464.534987 0.0000 BFGS: 169 15:01:24 -464.534993 0.0000 BFGS: 170 15:01:25 -464.534991 0.0000 BFGS: 171 15:01:25 -464.534993 0.0000 BFGS: 172 15:01:25 -464.534987 0.0000 BFGS: 173 15:01:25 -464.534993 0.0000 BFGS: 174 15:01:25 -464.534991 0.0000 BFGS: 175 15:01:25 -464.534989 0.0000 BFGS: 176 15:01:25 -464.534990 0.0000 BFGS: 177 15:01:25 -464.534991 0.0000 BFGS: 178 15:01:25 -464.534992 0.0000 BFGS: 179 15:01:25 -464.534993 0.0000 BFGS: 180 15:01:25 -464.534991 0.0000 BFGS: 181 15:01:25 -464.534992 0.0000 BFGS: 182 15:01:25 -464.534992 0.0000 BFGS: 183 15:01:26 -464.534990 0.0000 BFGS: 184 15:01:26 -464.534988 0.0000 BFGS: 185 15:01:26 -464.534992 0.0000 BFGS: 186 15:01:26 -464.534987 0.0000 BFGS: 187 15:01:26 -464.534993 0.0000 BFGS: 188 15:01:26 -464.534992 0.0000 BFGS: 189 15:01:26 -464.534992 0.0000 BFGS: 190 15:01:26 -464.534991 0.0000 BFGS: 191 15:01:26 -464.534993 0.0000 BFGS: 192 15:01:26 -464.534987 0.0000 BFGS: 193 15:01:26 -464.534994 0.0000 BFGS: 194 15:01:26 -464.534990 0.0000 BFGS: 195 15:01:27 -464.534991 0.0000 BFGS: 196 15:01:27 -464.534991 0.0000 BFGS: 197 15:01:27 -464.534993 0.0000 BFGS: 198 15:01:27 -464.534990 0.0000 BFGS: 199 15:01:27 -464.534993 0.0000 BFGS: 200 15:01:27 -464.534989 0.0000 BFGS: 201 15:01:27 -464.534991 0.0000 BFGS: 202 15:01:27 -464.534992 0.0000 BFGS: 203 15:01:27 -464.534992 0.0000 BFGS: 204 15:01:27 -464.534991 0.0000 BFGS: 205 15:01:27 -464.534991 0.0000 BFGS: 206 15:01:27 -464.534992 0.0000 BFGS: 207 15:01:27 -464.534993 0.0000 BFGS: 208 15:01:28 -464.534992 0.0000 BFGS: 209 15:01:28 -464.534986 0.0000 BFGS: 210 15:01:28 -464.534993 0.0000 BFGS: 211 15:01:28 -464.534991 0.0000 BFGS: 212 15:01:28 -464.534989 0.0000 BFGS: 213 15:01:28 -464.534990 0.0000 BFGS: 214 15:01:28 -464.534993 0.0000 BFGS: 215 15:01:28 -464.534991 0.0000 BFGS: 216 15:01:28 -464.534992 0.0000 BFGS: 217 15:01:28 -464.534988 0.0000 BFGS: 218 15:01:28 -464.534992 0.0000 BFGS: 219 15:01:28 -464.534990 0.0000 BFGS: 220 15:01:29 -464.534993 0.0000 BFGS: 221 15:01:29 -464.534991 0.0000 BFGS: 222 15:01:29 -464.534992 0.0000 BFGS: 223 15:01:29 -464.534988 0.0000 BFGS: 224 15:01:29 -464.534992 0.0000 BFGS: 225 15:01:29 -464.534992 0.0000 BFGS: 226 15:01:29 -464.534992 0.0000 BFGS: 227 15:01:29 -464.534988 0.0000 BFGS: 228 15:01:29 -464.534990 0.0000 BFGS: 229 15:01:29 -464.534993 0.0000 BFGS: 230 15:01:30 -464.534987 0.0000 BFGS: 231 15:01:30 -464.534994 0.0000 BFGS: 232 15:01:30 -464.534991 0.0000 BFGS: 233 15:01:30 -464.534990 0.0000 BFGS: 234 15:01:30 -464.534989 0.0000 BFGS: 235 15:01:30 -464.534991 0.0000 BFGS: 236 15:01:30 -464.534992 0.0000 BFGS: 237 15:01:30 -464.534992 0.0000 BFGS: 238 15:01:30 -464.534992 0.0000 BFGS: 239 15:01:31 -464.534992 0.0000 BFGS: 240 15:01:31 -464.534991 0.0000 BFGS: 241 15:01:31 -464.534992 0.0000 BFGS: 242 15:01:31 -464.534988 0.0000 BFGS: 243 15:01:31 -464.534991 0.0000 BFGS: 244 15:01:31 -464.534992 0.0000 BFGS: 245 15:01:31 -464.534993 0.0000 BFGS: 246 15:01:31 -464.534992 0.0000 BFGS: 247 15:01:31 -464.534988 0.0000 BFGS: 248 15:01:31 -464.534990 0.0000 BFGS: 249 15:01:31 -464.534993 0.0000 BFGS: 250 15:01:32 -464.534991 0.0000 BFGS: 251 15:01:32 -464.534989 0.0000 BFGS: 252 15:01:32 -464.534991 0.0000 BFGS: 253 15:01:32 -464.534992 0.0000 BFGS: 254 15:01:32 -464.534992 0.0000 BFGS: 255 15:01:32 -464.534992 0.0000 BFGS: 256 15:01:32 -464.534991 0.0000 BFGS: 257 15:01:32 -464.534993 0.0000 BFGS: 258 15:01:32 -464.534991 0.0000 BFGS: 259 15:01:32 -464.534991 0.0000 BFGS: 260 15:01:32 -464.534989 0.0000 BFGS: 261 15:01:32 -464.534992 0.0000 BFGS: 262 15:01:32 -464.534988 0.0000 BFGS: 263 15:01:32 -464.534991 0.0000 BFGS: 264 15:01:33 -464.534992 0.0000 BFGS: 265 15:01:33 -464.534993 0.0000 BFGS: 266 15:01:33 -464.534992 0.0000 BFGS: 267 15:01:33 -464.534990 0.0000 BFGS: 268 15:01:33 -464.534991 0.0000 BFGS: 269 15:01:33 -464.534992 0.0000 BFGS: 270 15:01:33 -464.534991 0.0000 BFGS: 271 15:01:33 -464.534992 0.0000 BFGS: 272 15:01:33 -464.534992 0.0000 BFGS: 273 15:01:33 -464.534991 0.0000 BFGS: 274 15:01:33 -464.534989 0.0000 BFGS: 275 15:01:33 -464.534991 0.0000 BFGS: 276 15:01:33 -464.534992 0.0000 BFGS: 277 15:01:33 -464.534993 0.0000 BFGS: 278 15:01:33 -464.534991 0.0000 BFGS: 279 15:01:33 -464.534989 0.0000 BFGS: 280 15:01:33 -464.534990 0.0000 BFGS: 281 15:01:33 -464.534992 0.0000 BFGS: 282 15:01:33 -464.534992 0.0000 BFGS: 283 15:01:34 -464.534991 0.0000 BFGS: 284 15:01:34 -464.534993 0.0000 BFGS: 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15:12:53 -464.534992 0.0000 BFGS: 9922 15:12:54 -464.534993 0.0000 BFGS: 9923 15:12:54 -464.534991 0.0000 BFGS: 9924 15:12:54 -464.534992 0.0000 BFGS: 9925 15:12:54 -464.534988 0.0000 BFGS: 9926 15:12:54 -464.534992 0.0000 BFGS: 9927 15:12:54 -464.534991 0.0000 BFGS: 9928 15:12:54 -464.534993 0.0000 BFGS: 9929 15:12:54 -464.534991 0.0000 BFGS: 9930 15:12:55 -464.534993 0.0000 BFGS: 9931 15:12:55 -464.534990 0.0000 BFGS: 9932 15:12:55 -464.534989 0.0000 BFGS: 9933 15:12:55 -464.534992 0.0000 BFGS: 9934 15:12:55 -464.534992 0.0000 BFGS: 9935 15:12:55 -464.534991 0.0000 BFGS: 9936 15:12:55 -464.534989 0.0000 BFGS: 9937 15:12:55 -464.534991 0.0000 BFGS: 9938 15:12:55 -464.534993 0.0000 BFGS: 9939 15:12:55 -464.534991 0.0000 BFGS: 9940 15:12:56 -464.534990 0.0000 BFGS: 9941 15:12:56 -464.534992 0.0000 BFGS: 9942 15:12:56 -464.534991 0.0000 BFGS: 9943 15:12:56 -464.534991 0.0000 BFGS: 9944 15:12:56 -464.534993 0.0000 BFGS: 9945 15:12:56 -464.534988 0.0000 BFGS: 9946 15:12:56 -464.534992 0.0000 BFGS: 9947 15:12:56 -464.534991 0.0000 BFGS: 9948 15:12:56 -464.534992 0.0000 BFGS: 9949 15:12:57 -464.534992 0.0000 BFGS: 9950 15:12:57 -464.534989 0.0000 BFGS: 9951 15:12:57 -464.534991 0.0000 BFGS: 9952 15:12:57 -464.534992 0.0000 BFGS: 9953 15:12:57 -464.534991 0.0000 BFGS: 9954 15:12:57 -464.534992 0.0000 BFGS: 9955 15:12:57 -464.534986 0.0000 BFGS: 9956 15:12:57 -464.534994 0.0000 BFGS: 9957 15:12:57 -464.534990 0.0000 BFGS: 9958 15:12:58 -464.534991 0.0000 BFGS: 9959 15:12:58 -464.534988 0.0000 BFGS: 9960 15:12:58 -464.534991 0.0000 BFGS: 9961 15:12:58 -464.534993 0.0000 BFGS: 9962 15:12:58 -464.534992 0.0000 BFGS: 9963 15:12:58 -464.534991 0.0000 BFGS: 9964 15:12:58 -464.534987 0.0000 BFGS: 9965 15:12:58 -464.534991 0.0000 BFGS: 9966 15:12:58 -464.534993 0.0000 BFGS: 9967 15:12:58 -464.534990 0.0000 BFGS: 9968 15:12:58 -464.534994 0.0000 BFGS: 9969 15:12:58 -464.534991 0.0000 BFGS: 9970 15:12:59 -464.534988 0.0000 BFGS: 9971 15:12:59 -464.534991 0.0000 BFGS: 9972 15:12:59 -464.534993 0.0000 BFGS: 9973 15:12:59 -464.534992 0.0000 BFGS: 9974 15:12:59 -464.534992 0.0000 BFGS: 9975 15:12:59 -464.534987 0.0000 BFGS: 9976 15:12:59 -464.534988 0.0000 BFGS: 9977 15:12:59 -464.534994 0.0000 BFGS: 9978 15:12:59 -464.534992 0.0000 BFGS: 9979 15:12:59 -464.534988 0.0000 BFGS: 9980 15:12:59 -464.534992 0.0000 BFGS: 9981 15:12:59 -464.534991 0.0000 BFGS: 9982 15:12:59 -464.534993 0.0000 BFGS: 9983 15:13:00 -464.534991 0.0000 BFGS: 9984 15:13:00 -464.534993 0.0000 BFGS: 9985 15:13:00 -464.534987 0.0000 BFGS: 9986 15:13:00 -464.534994 0.0000 BFGS: 9987 15:13:00 -464.534992 0.0000 BFGS: 9988 15:13:00 -464.534991 0.0000 BFGS: 9989 15:13:00 -464.534992 0.0000 BFGS: 9990 15:13:00 -464.534992 0.0000 BFGS: 9991 15:13:00 -464.534991 0.0000 BFGS: 9992 15:13:00 -464.534992 0.0000 BFGS: 9993 15:13:00 -464.534989 0.0000 BFGS: 9994 15:13:00 -464.534991 0.0000 BFGS: 9995 15:13:00 -464.534992 0.0000 BFGS: 9996 15:13:00 -464.534991 0.0000 BFGS: 9997 15:13:01 -464.534990 0.0000 BFGS: 9998 15:13:01 -464.534994 0.0000 BFGS: 9999 15:13:01 -464.534991 0.0000 BFGS: 10000 15:13:01 -464.534993 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.40087568049202e-07 eV/Angstrom Maximum stress component: 1.9642612113126555e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.21080723 0.94586871 0.96468581] [0.21080723 0.05413129 0.46468581] [0.71080723 0.44586871 0.96468581] [0.71080723 0.55413129 0.46468581] [0.88729027 0.98327628 0.78621489] [0.88729027 0.01672372 0.28621489] [0.38729027 0.48327628 0.78621489] [0.38729027 0.51672372 0.28621489] [0.52393333 0.03774477 0.12084266] [0.52393333 0.96225523 0.62084266] [0.02393333 0.53774477 0.12084266] [0.02393333 0.46225523 0.62084266] [0.52458372 0.26100245 0.46484513] [0.52458372 0.73899755 0.96484513] [0.02458372 0.76100245 0.46484513] [0.02458372 0.23899755 0.96484513] [0.49101198 0.45426495 0.50477751] [0.49101198 0.54573505 0.00477751] [0.99101198 0.95426495 0.50477751] [0.99101198 0.04573505 0.00477751] [0.46723346 0.07606709 0.408164 ] [0.46723346 0.92393291 0.908164 ] [0.96723346 0.57606709 0.408164 ] [0.96723346 0.42393291 0.908164 ]] cellpar = Cell([[6.494027477148266, -4.303809622596007e-18, 0.2125657879661848], [-5.090833489653305e-18, 8.13735309620288, -6.417822654040984e-18], [1.0049829252911393, -4.725543218263412e-18, 5.539618777583892]]) forces = [[-1.21565547e-07 1.42161373e-08 -3.27605662e-08] [-1.21565547e-07 -1.42161373e-08 -3.27605662e-08] [-1.21565547e-07 1.42161373e-08 -3.27605662e-08] [-1.21565547e-07 -1.42161373e-08 -3.27605662e-08] [ 1.24403294e-07 1.33832523e-08 7.40189967e-08] [ 1.24403294e-07 -1.33832523e-08 7.40189967e-08] [ 1.24403294e-07 1.33832523e-08 7.40189967e-08] [ 1.24403294e-07 -1.33832523e-08 7.40189967e-08] [ 5.43698618e-08 1.40087568e-07 1.55936962e-08] [ 5.43698618e-08 -1.40087568e-07 1.55936962e-08] [ 5.43698618e-08 1.40087568e-07 1.55936962e-08] [ 5.43698618e-08 -1.40087568e-07 1.55936962e-08] [-5.01850762e-08 1.32897400e-07 -1.04718525e-08] [-5.01850762e-08 -1.32897400e-07 -1.04718525e-08] [-5.01850762e-08 1.32897400e-07 -1.04718525e-08] [-5.01850762e-08 -1.32897400e-07 -1.04718525e-08] [-9.77817688e-09 6.58438121e-08 3.31262059e-08] [-9.77817688e-09 -6.58438121e-08 3.31262059e-08] [-9.77817688e-09 6.58438121e-08 3.31262059e-08] [-9.77817688e-09 -6.58438121e-08 3.31262059e-08] [ 2.75564496e-09 -9.46725499e-09 -7.95064789e-08] [ 2.75564496e-09 9.46725499e-09 -7.95064789e-08] [ 2.75564496e-09 -9.46725499e-09 -7.95064789e-08] [ 2.75564496e-09 9.46725499e-09 -7.95064789e-08]] stress = [1.96426121e-08 8.21956633e-11 6.70828791e-09 6.13785668e-27 9.14725951e-09 1.27648290e-26] energy per atom = -19.35562472019067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_9_4a_2a, while relaxed is A2B_oC24_36_2ab_2a. 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