element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP36_1_24a_12a 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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2029', '0.99626205', '0.97546426', '81.0235', '81.8096', '111.5295', '0.34374528', '0.99602032', '0.77614801', '0.78881136', '0.77053989', '0.70147415', '0.93541725', '0.69318368', '0.46658703', '0.6947163', '0.92515016', '0.48308027', '0.18920172', '0.93709847', '0.28455709', '0.92578639', '0.19061704', '0.30085764', '0.014614409', '0.70135205', '0.16715655', '0.6819644', '0.015721574', '0.19189205', '0.89605887', '0.90292997', '0.2507981', '0.86986121', '0.52215252', '0.75014031', '0.53919995', '0.84121942', '0.77507747', '0.12040687', '0.10333034', '0.72943308', '0.1455525', '0.4893809', '0.22514287', '0.48233134', '0.16515782', '0.20147031', '0.0085589079', '0.31566519', '0.8008872', '0.82974651', '0.075752905', '0.6902728', '0.096189457', '0.81866732', '0.67292293', '0.089855662', '0.31238523', '0.50582191', '0.32017407', '0.091111809', '0.49055898', '0.96781271', '0.47376119', '0.01369389', '0.47516713', '0.96482118', '0.014792641', '0.23619773', '0.24575878', '0.26350276', '0.71476512', '0.25216001', '0.95626713', '0.2573297', '0.70631804', '0.96052925', '0.0089470428', '0.80840671', '0.29297487', '0.79967719', '0.0091046976', '0.30707324', '0.92290903', '0.70163428', '0.64795855', '0.71332266', '0.90349169', '0.66241852', '0.097396024', '0.59316825', '0.091102522', '0.58948222', '0.10027576', '0.090488242', '0.21970298', '0.0018054266', '0.66690965', '0.012212492', '0.20156693', '0.68082043', '0.30661476', '0.10982259', '0.31003537', '0.099190172', '0.30898777', '0.32377132', '0.4045415', '0.87806275', '0.88190789', '0.89105908', '0.39204733', '0.88074496'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.34374528 0.99602032 0.77614801] [0.78881136 0.77053989 0.70147415] [0.93541725 0.69318368 0.46658703] [0.6947163 0.92515016 0.48308027] [0.18920172 0.93709847 0.28455709] [0.92578639 0.19061704 0.30085764] [0.01461441 0.70135205 0.16715655] [0.6819644 0.01572157 0.19189205] [0.89605887 0.90292997 0.2507981 ] [0.86986121 0.52215252 0.75014031] [0.53919995 0.84121942 0.77507747] [0.12040687 0.10333034 0.72943308] [0.1455525 0.4893809 0.22514287] [0.48233134 0.16515782 0.20147031] [0.00855891 0.31566519 0.8008872 ] [0.82974651 0.0757529 0.6902728 ] [0.09618946 0.81866732 0.67292293] [0.08985566 0.31238523 0.50582191] [0.32017407 0.09111181 0.49055898] [0.96781271 0.47376119 0.01369389] [0.47516713 0.96482118 0.01479264] [0.23619773 0.24575878 0.26350276] [0.71476512 0.25216001 0.95626713] [0.2573297 0.70631804 0.96052925] [0.00894704 0.80840671 0.29297487] [0.79967719 0.0091047 0.30707324] [0.92290903 0.70163428 0.64795855] [0.71332266 0.90349169 0.66241852] [0.09739602 0.59316825 0.09110252] [0.58948222 0.10027576 0.09048824] [0.21970298 0.00180543 0.66690965] [0.01221249 0.20156693 0.68082043] [0.30661476 0.10982259 0.31003537] [0.09919017 0.30898777 0.32377132] [0.4045415 0.87806275 0.88190789] [0.89105908 0.39204733 0.88074496]] spacegroup = 1 cell = [[9.2029, 0, 0], [-3.3646581855687, 8.5288022338594, 0], [1.2789054331129, 2.0102841224013, 8.6551420005899]] ========================================= Step Time Energy fmax BFGS: 0 15:17:28 -236.178445 3.3723 BFGS: 1 15:17:28 -235.707911 14.8350 BFGS: 2 15:17:28 -236.619435 12.4394 BFGS: 3 15:17:29 -236.757092 1.8015 BFGS: 4 15:17:29 -236.380318 17.3263 BFGS: 5 15:17:29 -237.034133 1.4061 BFGS: 6 15:17:29 -237.070862 10.1073 BFGS: 7 15:17:29 -235.852891 18.3659 BFGS: 8 15:17:29 -236.907730 3.1585 BFGS: 9 15:17:29 -237.099515 2.0377 BFGS: 10 15:17:29 -237.225635 1.8141 BFGS: 11 15:17:29 -237.224731 5.4353 BFGS: 12 15:17:29 -237.294197 1.8777 BFGS: 13 15:17:29 -237.327414 1.8384 BFGS: 14 15:17:29 -236.695248 17.5155 BFGS: 15 15:17:29 -237.367656 1.3158 BFGS: 16 15:17:29 -237.390386 1.7884 BFGS: 17 15:17:29 -237.406423 7.1258 BFGS: 18 15:17:29 -237.455228 1.5413 BFGS: 19 15:17:29 -237.500458 1.7576 BFGS: 20 15:17:29 -237.491738 11.5841 BFGS: 21 15:17:29 -237.550592 1.3754 BFGS: 22 15:17:29 -237.577974 1.0632 BFGS: 23 15:17:29 -237.619025 0.7597 BFGS: 24 15:17:29 -237.651654 0.8873 BFGS: 25 15:17:29 -237.678507 1.3641 BFGS: 26 15:17:29 -237.701960 1.2439 BFGS: 27 15:17:30 -237.722870 0.9859 BFGS: 28 15:17:30 -237.741132 0.5688 BFGS: 29 15:17:30 -237.757132 0.5541 BFGS: 30 15:17:30 -237.767812 0.5797 BFGS: 31 15:17:30 -237.775232 0.5966 BFGS: 32 15:17:30 -237.782738 0.5769 BFGS: 33 15:17:30 -237.789098 0.3102 BFGS: 34 15:17:30 -237.800294 0.3194 BFGS: 35 15:17:30 -237.817365 0.8811 BFGS: 36 15:17:30 -237.830969 0.8182 BFGS: 37 15:17:30 -237.844934 0.5558 BFGS: 38 15:17:30 -237.858805 0.3857 BFGS: 39 15:17:30 -237.871733 0.3806 BFGS: 40 15:17:30 -237.882324 0.4774 BFGS: 41 15:17:30 -237.892629 1.1823 BFGS: 42 15:17:30 -237.878322 6.2647 BFGS: 43 15:17:30 -237.862076 7.8377 BFGS: 44 15:17:30 -237.889098 2.5281 BFGS: 45 15:17:30 -237.903329 1.9343 BFGS: 46 15:17:30 -237.881733 10.7924 BFGS: 47 15:17:31 -237.712347 36.0821 BFGS: 48 15:17:31 -237.903320 8.3414 BFGS: 49 15:17:31 -237.895871 11.0436 BFGS: 50 15:17:31 -237.927853 1.2673 BFGS: 51 15:17:31 -237.933678 0.9340 BFGS: 52 15:17:31 -237.935451 0.6022 BFGS: 53 15:17:31 -237.937325 0.8023 BFGS: 54 15:17:31 -237.940581 1.4780 BFGS: 55 15:17:32 -237.943382 1.2244 BFGS: 56 15:17:32 -237.946189 0.7539 BFGS: 57 15:17:32 -237.948930 0.4214 BFGS: 58 15:17:32 -237.952048 0.7982 BFGS: 59 15:17:32 -237.955542 0.8594 BFGS: 60 15:17:32 -237.938495 7.0513 BFGS: 61 15:17:33 -237.959692 0.3454 BFGS: 62 15:17:33 -237.961060 0.2455 BFGS: 63 15:17:33 -237.966191 1.5842 BFGS: 64 15:17:33 -237.970559 1.5683 BFGS: 65 15:17:33 -237.802812 30.7219 BFGS: 66 15:17:33 -237.975742 0.6226 BFGS: 67 15:17:33 -237.977040 0.6036 BFGS: 68 15:17:33 -237.980531 0.3793 BFGS: 69 15:17:33 -237.982266 0.2877 BFGS: 70 15:17:33 -237.983997 0.5946 BFGS: 71 15:17:33 -237.986665 0.6779 BFGS: 72 15:17:33 -237.988662 0.6024 BFGS: 73 15:17:33 -237.993769 0.4049 BFGS: 74 15:17:34 -237.997203 0.2536 BFGS: 75 15:17:34 -238.001352 0.2623 BFGS: 76 15:17:34 -238.009481 1.1029 BFGS: 77 15:17:34 -238.005491 0.5066 BFGS: 78 15:17:34 -238.009930 0.7487 BFGS: 79 15:17:34 -236.285816 12.2522 BFGS: 80 15:17:34 -238.015464 0.7209 BFGS: 81 15:17:34 -238.017504 0.4220 BFGS: 82 15:17:34 -238.020831 0.3175 BFGS: 83 15:17:34 -238.021522 0.2842 BFGS: 84 15:17:34 -238.023005 0.2338 BFGS: 85 15:17:34 -238.024439 0.2388 BFGS: 86 15:17:34 -238.025964 0.1985 BFGS: 87 15:17:34 -238.027708 0.2129 BFGS: 88 15:17:34 -238.029919 0.2904 BFGS: 89 15:17:34 -238.031710 0.3435 BFGS: 90 15:17:34 -238.034346 0.3396 BFGS: 91 15:17:34 -238.038405 0.3814 BFGS: 92 15:17:34 -238.043188 0.4511 BFGS: 93 15:17:34 -238.049239 0.2982 BFGS: 94 15:17:34 -238.058739 0.3724 BFGS: 95 15:17:35 -238.068089 0.3143 BFGS: 96 15:17:35 -238.076454 0.3948 BFGS: 97 15:17:35 -238.082164 0.3899 BFGS: 98 15:17:35 -238.084728 0.3109 BFGS: 99 15:17:35 -238.091207 0.5577 BFGS: 100 15:17:35 -238.096982 0.3927 BFGS: 101 15:17:35 -238.107417 0.3658 BFGS: 102 15:17:35 -238.114473 0.4478 BFGS: 103 15:17:35 -238.123064 0.5977 BFGS: 104 15:17:35 -238.131091 1.1725 BFGS: 105 15:17:35 -238.121211 5.0112 BFGS: 106 15:17:35 -238.143422 0.5271 BFGS: 107 15:17:35 -238.151179 0.6206 BFGS: 108 15:17:35 -238.164028 0.6996 BFGS: 109 15:17:35 -238.174181 0.7665 BFGS: 110 15:17:35 -238.183674 0.7668 BFGS: 111 15:17:35 -238.191695 0.7221 BFGS: 112 15:17:35 -238.200936 0.6253 BFGS: 113 15:17:35 -238.206861 0.4503 BFGS: 114 15:17:35 -238.216205 0.5436 BFGS: 115 15:17:36 -238.222247 0.3362 BFGS: 116 15:17:36 -238.231974 0.4433 BFGS: 117 15:17:36 -238.239423 0.6197 BFGS: 118 15:17:36 -238.248654 0.9587 BFGS: 119 15:17:36 -238.253518 0.5886 BFGS: 120 15:17:36 -238.256427 0.4369 BFGS: 121 15:17:36 -238.259362 1.0218 BFGS: 122 15:17:36 -238.261297 0.2618 BFGS: 123 15:17:36 -238.262038 0.3628 BFGS: 124 15:17:36 -238.263883 0.2861 BFGS: 125 15:17:36 -238.266162 0.1954 BFGS: 126 15:17:36 -238.269103 0.2469 BFGS: 127 15:17:36 -238.272922 0.2576 BFGS: 128 15:17:36 -238.275113 0.2063 BFGS: 129 15:17:36 -238.277530 0.2927 BFGS: 130 15:17:37 -238.279656 0.3159 BFGS: 131 15:17:37 -238.282151 0.3811 BFGS: 132 15:17:37 -238.284170 0.3423 BFGS: 133 15:17:37 -238.285987 0.3100 BFGS: 134 15:17:37 -238.288755 0.3265 BFGS: 135 15:17:37 -238.290736 0.3173 BFGS: 136 15:17:37 -238.292439 0.3025 BFGS: 137 15:17:37 -238.294017 0.2910 BFGS: 138 15:17:37 -238.294921 0.3364 BFGS: 139 15:17:37 -238.296058 0.3485 BFGS: 140 15:17:37 -238.296970 0.2792 BFGS: 141 15:17:37 -238.297701 0.1771 BFGS: 142 15:17:37 -238.298382 0.1143 BFGS: 143 15:17:37 -238.299100 0.1290 BFGS: 144 15:17:37 -238.299304 0.0888 BFGS: 145 15:17:37 -238.299717 0.1425 BFGS: 146 15:17:37 -238.302694 0.9110 BFGS: 147 15:17:37 -236.977852 37.3757 BFGS: 148 15:17:37 -238.302007 0.7957 BFGS: 149 15:17:37 -238.302982 0.8078 BFGS: 150 15:17:37 -238.305257 0.6343 BFGS: 151 15:17:37 -238.305244 0.7848 BFGS: 152 15:17:38 -238.307614 0.3867 BFGS: 153 15:17:38 -238.308342 0.2437 BFGS: 154 15:17:38 -238.308935 0.2327 BFGS: 155 15:17:38 -238.309217 0.2189 BFGS: 156 15:17:38 -238.309654 0.1478 BFGS: 157 15:17:38 -238.309816 0.1053 BFGS: 158 15:17:38 -238.309970 0.1085 BFGS: 159 15:17:38 -238.309618 0.1668 BFGS: 160 15:17:38 -238.309855 0.1295 BFGS: 161 15:17:38 -238.310115 0.0835 BFGS: 162 15:17:38 -238.310209 0.0894 BFGS: 163 15:17:38 -238.310342 0.0776 BFGS: 164 15:17:38 -238.310458 0.0786 BFGS: 165 15:17:38 -238.310627 0.0802 BFGS: 166 15:17:38 -238.310853 0.0864 BFGS: 167 15:17:38 -238.311116 0.1006 BFGS: 168 15:17:38 -238.311366 0.1105 BFGS: 169 15:17:38 -238.311573 0.0857 BFGS: 170 15:17:38 -238.311761 0.0910 BFGS: 171 15:17:38 -238.311933 0.0861 BFGS: 172 15:17:38 -238.312106 0.1088 BFGS: 173 15:17:38 -238.312266 0.1067 BFGS: 174 15:17:38 -238.312405 0.0912 BFGS: 175 15:17:39 -238.312510 0.0776 BFGS: 176 15:17:39 -238.312575 0.0758 BFGS: 177 15:17:39 -238.312614 0.0650 BFGS: 178 15:17:39 -238.312640 0.0807 BFGS: 179 15:17:39 -238.312688 0.0739 BFGS: 180 15:17:39 -238.312782 0.0588 BFGS: 181 15:17:39 -238.312953 0.0539 BFGS: 182 15:17:39 -238.313027 0.0662 BFGS: 183 15:17:39 -238.313110 0.0618 BFGS: 184 15:17:39 -238.313120 0.0414 BFGS: 185 15:17:39 -238.313139 0.0335 BFGS: 186 15:17:39 -238.313122 0.0366 BFGS: 187 15:17:39 -238.313128 0.0432 BFGS: 188 15:17:39 -238.313133 0.0401 BFGS: 189 15:17:39 -238.313184 0.0349 BFGS: 190 15:17:39 -238.313239 0.0245 BFGS: 191 15:17:39 -238.313302 0.0265 BFGS: 192 15:17:39 -238.313341 0.0237 BFGS: 193 15:17:40 -238.313359 0.0329 BFGS: 194 15:17:40 -238.312046 0.1893 BFGS: 195 15:17:40 -238.313309 0.0269 BFGS: 196 15:17:40 -238.313292 0.0256 BFGS: 197 15:17:40 -238.313100 0.0393 BFGS: 198 15:17:40 -238.313078 0.0335 BFGS: 199 15:17:40 -238.313078 0.0245 BFGS: 200 15:17:40 -238.313113 0.0192 BFGS: 201 15:17:40 -238.313161 0.0140 BFGS: 202 15:17:40 -238.313189 0.0101 BFGS: 203 15:17:40 -238.313192 0.0122 BFGS: 204 15:17:40 -238.313185 0.0116 BFGS: 205 15:17:40 -238.313167 0.0135 BFGS: 206 15:17:40 -238.313163 0.0136 BFGS: 207 15:17:40 -238.313165 0.0122 BFGS: 208 15:17:40 -238.313179 0.0109 BFGS: 209 15:17:40 -238.313192 0.0084 BFGS: 210 15:17:40 -238.313197 0.0078 BFGS: 211 15:17:40 -238.313186 0.0071 BFGS: 212 15:17:40 -238.313169 0.0098 BFGS: 213 15:17:40 -238.313149 0.0116 BFGS: 214 15:17:40 -238.313139 0.0117 BFGS: 215 15:17:41 -238.313143 0.0101 BFGS: 216 15:17:41 -238.313161 0.0095 BFGS: 217 15:17:41 -238.313188 0.0087 BFGS: 218 15:17:41 -238.313216 0.0080 BFGS: 219 15:17:41 -238.313236 0.0083 BFGS: 220 15:17:41 -238.313246 0.0093 BFGS: 221 15:17:41 -238.313247 0.0084 BFGS: 222 15:17:41 -238.313245 0.0065 BFGS: 223 15:17:41 -238.313244 0.0056 BFGS: 224 15:17:41 -238.313246 0.0062 BFGS: 225 15:17:41 -238.313247 0.0054 BFGS: 226 15:17:41 -238.313247 0.0058 BFGS: 227 15:17:41 -238.313244 0.0059 BFGS: 228 15:17:41 -238.313241 0.0060 BFGS: 229 15:17:41 -238.313242 0.0060 BFGS: 230 15:17:41 -238.313251 0.0059 BFGS: 231 15:17:41 -238.313268 0.0047 BFGS: 232 15:17:41 -238.313292 0.0045 BFGS: 233 15:17:41 -238.313314 0.0043 BFGS: 234 15:17:41 -238.313328 0.0035 BFGS: 235 15:17:41 -238.313332 0.0046 BFGS: 236 15:17:41 -238.313328 0.0055 BFGS: 237 15:17:42 -238.313322 0.0052 BFGS: 238 15:17:42 -238.313320 0.0035 BFGS: 239 15:17:42 -238.313325 0.0025 BFGS: 240 15:17:42 -238.313334 0.0026 BFGS: 241 15:17:42 -238.313343 0.0022 BFGS: 242 15:17:42 -238.313347 0.0019 BFGS: 243 15:17:42 -238.313346 0.0018 BFGS: 244 15:17:42 -238.313338 0.0019 BFGS: 245 15:17:42 -238.313328 0.0020 BFGS: 246 15:17:42 -238.313320 0.0018 BFGS: 247 15:17:42 -238.313316 0.0019 BFGS: 248 15:17:42 -238.313319 0.0021 BFGS: 249 15:17:42 -238.313326 0.0016 BFGS: 250 15:17:42 -238.313334 0.0018 BFGS: 251 15:17:42 -238.313340 0.0019 BFGS: 252 15:17:42 -238.313341 0.0022 BFGS: 253 15:17:42 -238.313338 0.0020 BFGS: 254 15:17:42 -238.313333 0.0018 BFGS: 255 15:17:42 -238.313328 0.0018 BFGS: 256 15:17:42 -238.313327 0.0021 BFGS: 257 15:17:43 -238.313330 0.0022 BFGS: 258 15:17:43 -238.313335 0.0014 BFGS: 259 15:17:43 -238.313341 0.0011 BFGS: 260 15:17:43 -238.313344 0.0017 BFGS: 261 15:17:43 -238.313343 0.0018 BFGS: 262 15:17:43 -238.313340 0.0014 BFGS: 263 15:17:43 -238.313337 0.0014 BFGS: 264 15:17:43 -238.313336 0.0017 BFGS: 265 15:17:43 -238.313337 0.0021 BFGS: 266 15:17:43 -238.313340 0.0018 BFGS: 267 15:17:43 -238.313344 0.0015 BFGS: 268 15:17:43 -238.313347 0.0018 BFGS: 269 15:17:43 -238.313349 0.0024 BFGS: 270 15:17:43 -238.313346 0.0025 BFGS: 271 15:17:43 -238.313342 0.0016 BFGS: 272 15:17:43 -238.313337 0.0009 BFGS: 273 15:17:43 -238.313333 0.0013 BFGS: 274 15:17:44 -238.313331 0.0020 BFGS: 275 15:17:44 -238.313329 0.0018 BFGS: 276 15:17:44 -238.313328 0.0010 BFGS: 277 15:17:44 -238.313327 0.0009 BFGS: 278 15:17:44 -238.313325 0.0007 BFGS: 279 15:17:44 -238.313323 0.0007 BFGS: 280 15:17:44 -238.313321 0.0005 BFGS: 281 15:17:44 -238.313321 0.0005 BFGS: 282 15:17:44 -238.313322 0.0005 BFGS: 283 15:17:44 -238.313323 0.0005 BFGS: 284 15:17:44 -238.313324 0.0005 BFGS: 285 15:17:44 -238.313325 0.0004 BFGS: 286 15:17:44 -238.313325 0.0005 BFGS: 287 15:17:44 -238.313324 0.0006 BFGS: 288 15:17:45 -238.313323 0.0005 BFGS: 289 15:17:45 -238.313322 0.0006 BFGS: 290 15:17:45 -238.313321 0.0005 BFGS: 291 15:17:45 -238.313321 0.0007 BFGS: 292 15:17:45 -238.313321 0.0008 BFGS: 293 15:17:45 -238.313320 0.0005 BFGS: 294 15:17:45 -238.313320 0.0006 BFGS: 295 15:17:45 -238.313320 0.0005 BFGS: 296 15:17:45 -238.313320 0.0004 BFGS: 297 15:17:45 -238.313320 0.0005 BFGS: 298 15:17:45 -238.313320 0.0006 BFGS: 299 15:17:45 -238.313320 0.0004 BFGS: 300 15:17:45 -238.313321 0.0005 BFGS: 301 15:17:46 -238.313321 0.0005 BFGS: 302 15:17:46 -238.313321 0.0004 BFGS: 303 15:17:46 -238.313321 0.0004 BFGS: 304 15:17:46 -238.313321 0.0004 BFGS: 305 15:17:46 -238.313320 0.0005 BFGS: 306 15:17:46 -238.313320 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-238.313319 0.0005 BFGS: 360 15:17:53 -238.313319 0.0004 BFGS: 361 15:17:53 -238.313319 0.0006 BFGS: 362 15:17:53 -238.313319 0.0006 BFGS: 363 15:17:53 -238.313318 0.0008 BFGS: 364 15:17:53 -238.313317 0.0010 BFGS: 365 15:17:53 -238.313316 0.0009 BFGS: 366 15:17:53 -238.313314 0.0004 BFGS: 367 15:17:54 -238.313313 0.0004 BFGS: 368 15:17:54 -238.313313 0.0006 BFGS: 369 15:17:54 -238.313314 0.0005 BFGS: 370 15:17:54 -238.313314 0.0003 BFGS: 371 15:17:54 -238.313314 0.0001 BFGS: 372 15:17:54 -238.313314 0.0001 BFGS: 373 15:17:54 -238.313314 0.0001 BFGS: 374 15:17:54 -238.313314 0.0001 BFGS: 375 15:17:55 -238.313314 0.0001 BFGS: 376 15:17:55 -238.313314 0.0001 BFGS: 377 15:17:55 -238.313314 0.0001 BFGS: 378 15:17:55 -238.313315 0.0001 BFGS: 379 15:17:55 -238.313315 0.0001 BFGS: 380 15:17:55 -238.313315 0.0001 BFGS: 381 15:17:56 -238.313315 0.0000 BFGS: 382 15:17:56 -238.313314 0.0000 BFGS: 383 15:17:56 -238.313314 0.0000 BFGS: 384 15:17:56 -238.313314 0.0000 BFGS: 385 15:17:56 -238.313314 0.0000 BFGS: 386 15:17:56 -238.313314 0.0000 BFGS: 387 15:17:56 -238.313314 0.0000 BFGS: 388 15:17:57 -238.313314 0.0000 BFGS: 389 15:17:57 -238.313314 0.0000 BFGS: 390 15:17:57 -238.313314 0.0000 BFGS: 391 15:17:57 -238.313314 0.0000 BFGS: 392 15:17:57 -238.313314 0.0000 BFGS: 393 15:17:57 -238.313314 0.0000 BFGS: 394 15:17:57 -238.313314 0.0000 BFGS: 395 15:17:57 -238.313314 0.0000 BFGS: 396 15:17:57 -238.313314 0.0000 BFGS: 397 15:17:57 -238.313314 0.0000 BFGS: 398 15:17:58 -238.313314 0.0000 BFGS: 399 15:17:58 -238.313314 0.0000 BFGS: 400 15:17:58 -238.313314 0.0000 BFGS: 401 15:17:58 -238.313314 0.0000 BFGS: 402 15:17:58 -238.313314 0.0000 BFGS: 403 15:17:58 -238.313314 0.0000 BFGS: 404 15:17:58 -238.313314 0.0000 BFGS: 405 15:17:58 -238.313314 0.0000 BFGS: 406 15:17:58 -238.313314 0.0000 BFGS: 407 15:17:58 -238.313314 0.0000 BFGS: 408 15:17:58 -238.313314 0.0000 BFGS: 409 15:17:58 -238.313314 0.0000 BFGS: 410 15:17:58 -238.313314 0.0000 BFGS: 411 15:17:59 -238.313314 0.0000 BFGS: 412 15:17:59 -238.313314 0.0000 BFGS: 413 15:17:59 -238.313314 0.0000 BFGS: 414 15:17:59 -238.313314 0.0000 BFGS: 415 15:17:59 -238.313314 0.0000 BFGS: 416 15:17:59 -238.313314 0.0000 BFGS: 417 15:17:59 -238.313314 0.0000 BFGS: 418 15:17:59 -238.313314 0.0000 BFGS: 419 15:17:59 -238.313314 0.0000 BFGS: 420 15:17:59 -238.313314 0.0000 BFGS: 421 15:17:59 -238.313314 0.0000 BFGS: 422 15:17:59 -238.313314 0.0000 BFGS: 423 15:17:59 -238.313314 0.0000 BFGS: 424 15:18:00 -238.313314 0.0000 BFGS: 425 15:18:00 -238.313314 0.0000 BFGS: 426 15:18:00 -238.313314 0.0000 BFGS: 427 15:18:00 -238.313314 0.0000 BFGS: 428 15:18:00 -238.313314 0.0000 BFGS: 429 15:18:00 -238.313314 0.0000 BFGS: 430 15:18:00 -238.313314 0.0000 BFGS: 431 15:18:00 -238.313314 0.0000 BFGS: 432 15:18:00 -238.313314 0.0000 BFGS: 433 15:18:00 -238.313314 0.0000 BFGS: 434 15:18:00 -238.313314 0.0000 BFGS: 435 15:18:00 -238.313314 0.0000 BFGS: 436 15:18:00 -238.313314 0.0000 BFGS: 437 15:18:00 -238.313314 0.0000 BFGS: 438 15:18:00 -238.313314 0.0000 Minimization converged after 438 steps. Maximum force component: 6.589247152693447e-09 eV/Angstrom Maximum stress component: 2.6167580237625448e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.40526739 0.9796447 0.72345604] [0.80542029 0.73124875 0.71175645] [0.92504394 0.69627636 0.43677408] [0.67752913 0.8966957 0.5201549 ] [0.1640593 0.97907918 0.26532518] [0.90611454 0.18993953 0.35185516] [0.00580115 0.74600288 0.11574589] [0.64220293 0.04675976 0.23217989] [0.8649383 0.92506316 0.24561028] [0.93063462 0.50688942 0.71589493] [0.56051517 0.79874222 0.84236344] [0.1659242 0.08749715 0.7483419 ] [0.10585274 0.5203277 0.26129878] [0.46712324 0.20975622 0.14020537] [0.0178161 0.2744067 0.85388301] [0.86561891 0.0354073 0.71176374] [0.12248212 0.8320229 0.62641704] [0.111687 0.31053629 0.53446987] [0.33561152 0.13017654 0.45753029] [0.93158329 0.45597226 0.03345703] [0.4448369 0.94733576 0.02932779] [0.21910017 0.29068339 0.2428557 ] [0.71239832 0.22512215 0.92299105] [0.23458429 0.69176462 0.94739402] [0.98852695 0.83308593 0.26275108] [0.76884686 0.01364041 0.33835168] [0.94624784 0.68844105 0.62217202] [0.72105863 0.86283193 0.69821706] [0.06921379 0.60306437 0.09201915] [0.56981879 0.10887255 0.08088385] [0.26158645 0.00738327 0.64110809] [0.04373115 0.17921157 0.71394276] [0.3003757 0.1579913 0.27465904] [0.08626588 0.33320844 0.34764561] [0.41260719 0.85425796 0.88279779] [0.89809521 0.36929055 0.88367002]] cellpar = Cell([[8.876103781763838, -0.10995769698024893, -0.13014142345609517], [-3.3476193638841814, 8.159282592324855, 0.17560050837729288], [1.0908024106978644, 2.026036306520973, 8.113499468580347]]) forces = [[-5.10128936e-10 -9.53560521e-10 -2.35150642e-10] [-1.46718776e-10 -2.31868055e-10 1.68560115e-10] [ 8.05957693e-10 3.03240559e-10 -4.07798202e-10] [ 1.07743257e-09 -1.44436009e-10 3.86298848e-10] [ 1.76077847e-10 3.74956570e-10 6.11269616e-10] [-3.09238645e-10 5.84594655e-10 4.15467682e-10] [-1.87148497e-10 -1.03130079e-09 6.44636202e-10] [-3.67953665e-12 8.78295224e-10 7.69235546e-11] [ 3.41451970e-10 -4.32538953e-10 8.33130351e-10] [-8.86266618e-10 -4.34136240e-10 -9.17333304e-10] [ 4.52185064e-10 1.31427963e-09 3.66393719e-10] [-6.98016511e-10 -4.23243353e-10 -2.05783477e-10] [ 1.04556440e-09 -2.89724494e-10 -3.70698086e-10] [-6.22569040e-10 -5.68247454e-10 -4.90939186e-10] [-6.17908029e-11 8.30996521e-12 -8.17086934e-10] [-2.61056838e-10 6.67221638e-10 1.26608389e-09] [-2.67261943e-10 5.59302390e-10 3.95042500e-10] [-1.11752521e-09 2.95463661e-10 3.85677869e-10] [ 4.89359740e-10 1.12875173e-09 4.94231315e-12] [ 3.29513684e-10 -5.34839576e-10 -4.85902567e-10] [ 5.36866448e-10 -1.73992748e-10 -9.63784479e-10] [ 1.99788748e-10 5.31529082e-10 -1.90569453e-10] [-6.51075652e-10 3.59348346e-10 -1.98548038e-10] [ 1.29406666e-10 -4.14398587e-10 9.42645648e-10] [-4.19432522e-10 1.12114750e-09 -2.23190533e-10] [ 3.91423688e-10 1.31251983e-10 1.20718511e-09] [ 4.49412431e-10 -3.14207197e-10 3.60024185e-10] [ 1.63418667e-09 1.34885762e-09 -6.24096178e-10] [-5.46785236e-10 -8.31257353e-10 -2.93390456e-09] [-8.99640174e-10 -1.88342323e-10 5.14061294e-10] [-1.12385489e-09 6.03953379e-10 -4.17232835e-10] [ 3.53825514e-09 -6.58924715e-09 -6.02802344e-09] [ 1.66809554e-10 5.76461870e-10 -1.98050480e-10] [ 1.60054299e-09 -1.97362308e-09 2.86306693e-09] [-7.19077810e-10 -9.87687052e-10 4.34539613e-10] [-3.93295883e-09 5.72973082e-09 3.83216555e-09]] stress = [-2.60900451e-12 3.22488336e-12 8.58092085e-12 -1.12909844e-11 2.31018701e-12 2.61675802e-11] energy per atom = -6.523801186101903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0