element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP48_2_16i_8i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['11.5556', '1.0100471', '0.64779847', '94.7244', '96.1759', '104.8537', '0.2302782', '0.36309291', '0.6700198', '0.52324768', '0.8655251', '0.085398183', '0.33354903', '0.68000774', '0.98111034', '0.13550887', '0.50528052', '0.87345977', '0.4315926', '0.81191551', '0.73722872', '0.35052423', '0.99177024', '0.62800274', '0.43583482', '0.85677762', '0.39749246', '0.0022988848', '0.64642472', '0.39519241', '0.17625136', '0.61636861', '0.20774782', '0.1669894', '0.54043127', '0.53053792', '0.22514745', '0.77227391', '0.50809308', '0.44780501', '0.32399935', '0.099067138', '0.30569484', '0.46824307', '0.1067649', '0.37179974', '0.22309719', '0.64225231', '0.46944382', '0.45741311', '0.73041102', '0.36377215', '0.37555261', '0.40011857', '0.35914711', '0.35493254', '0.61093966', '0.41272567', '0.42822776', '0.220992', '0.1430274', '0.64362856', '0.40934169', '0.36088974', '0.85775673', '0.56909106', '0.13233655', '0.44103851', '0.67012566', '0.23826391', '0.56761513', '0.044453926', '0.45906973', '0.75813811', '0.92507165', '0.55924048', '0.87649429', '0.3040832'] Parameter values for parameter set 1: ['12.9502', '1.0102778', '0.77893006', '95.6635', '91.6087', '93.7024', '0.67012327', '0.65713654', '0.30714441', '0.50671282', '0.61346361', '0.46474692', '0.68169048', '0.72688311', '0.5683165', '0.51670171', '0.78639921', '0.40762228', '0.80702925', '0.39073987', '0.53594919', '0.83020349', '0.53007449', '0.21088441', '0.69265792', '0.53887707', '0.6453774', '0.81969463', '0.609153', '0.46368207', '0.85190531', '0.66533148', '0.72348044', '0.98501958', '0.39862548', '0.1178895', '0.65807885', '0.34287314', '0.69267817', '0.64892252', '0.27313914', '0.43150327', '0.68119203', '0.46109964', '0.35423308', '0.99409091', '0.46191774', '0.34829234', '0.83895696', '0.46986791', '0.78874082', '0.82037576', '0.33452775', '0.27611619', '0.73905597', '0.35981234', '0.39569441', '0.57891962', '0.30108702', '0.56375739', '0.76200942', '0.64009065', '0.60399899', '0.75026516', '0.56679297', '0.32780453', '0.91985377', '0.56954305', '0.76558379', '0.89904969', '0.43032866', '0.23428632', '0.60215708', '0.69892438', '0.43614946', '0.74909919', '0.43313858', '0.67184721'] Parameter values for parameter set 2: ['12.9514', '0.395741', '1.1562071', '89.4741', '103.3817', '79.2603', '0.12459215', '0.58806375', '0.68974659', '0.57074937', '0.39214051', '0.10965987', '0.47432287', '0.086578283', '0.87989478', '0.38170847', '0.29657047', '0.012583544', '0.37103748', '0.30885928', '0.51659739', '0.31865919', '0.33846826', '0.67750503', '0.26840064', '0.34944242', '0.83960805', '0.41719356', '0.3096901', '0.19368011', '0.46315745', '0.92912483', '0.64640428', '0.48668258', '0.59405763', '0.33572171', '0.33085951', '0.32421062', '0.33549624', '0.82215924', '0.44317548', '0.58360276', '0.23132806', '0.032543347', '0.42048888', '0.13630899', '0.88211141', '0.5456306', '0.82560333', '0.93674006', '0.28756637', '0.97472742', '0.014821674', '0.62885935', '0.10201402', '0.88791397', '0.64333348', '0.44333928', '0.32266171', '0.3052051', '0.221456', '0.33481939', '0.7292072', '0.27756903', '0.30654768', '0.42286871', '0.41639431', '0.24609723', '0.62664956', '0.38840641', '0.33295316', '0.90575088', '0.47360698', '0.23036269', '0.10928035', '0.14238948', '0.86589346', '0.43862098'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2302782 0.36309291 0.6700198 ] [0.52324768 0.8655251 0.08539818] [0.33354903 0.68000774 0.98111034] [0.13550887 0.50528052 0.87345977] [0.4315926 0.81191551 0.73722872] [0.35052423 0.99177024 0.62800274] [0.43583482 0.85677762 0.39749246] [0.00229888 0.64642472 0.39519241] [0.17625136 0.61636861 0.20774782] [0.1669894 0.54043127 0.53053792] [0.22514745 0.77227391 0.50809308] [0.44780501 0.32399935 0.09906714] [0.30569484 0.46824307 0.1067649 ] [0.37179974 0.22309719 0.64225231] [0.46944382 0.45741311 0.73041102] [0.36377215 0.37555261 0.40011857] [0.35914711 0.35493254 0.61093966] [0.41272567 0.42822776 0.220992 ] [0.1430274 0.64362856 0.40934169] [0.36088974 0.85775673 0.56909106] [0.13233655 0.44103851 0.67012566] [0.23826391 0.56761513 0.04445393] [0.45906973 0.75813811 0.92507165] [0.55924048 0.87649429 0.3040832 ]] spacegroup = 2 cell = [[11.5556, 0, 0], [-2.9920612213028, 11.281673215351, 0], [-0.80532045455937, -0.85144168270497, 7.3933896499793]] ========================================= Step Time Energy fmax BFGS: 0 16:32:05 -319.333898 1.506261 BFGS: 1 16:32:05 -319.702077 0.911418 BFGS: 2 16:32:05 -320.050183 0.890182 BFGS: 3 16:32:05 -320.242307 0.746639 BFGS: 4 16:32:05 -320.335420 0.404310 BFGS: 5 16:32:05 -320.394227 0.398114 BFGS: 6 16:32:05 -320.461781 0.448392 BFGS: 7 16:32:05 -320.523436 0.377385 BFGS: 8 16:32:06 -320.582848 0.342296 BFGS: 9 16:32:06 -320.640704 0.314035 BFGS: 10 16:32:06 -320.696053 0.320574 BFGS: 11 16:32:06 -320.740680 0.318037 BFGS: 12 16:32:06 -320.775506 0.259708 BFGS: 13 16:32:06 -320.805322 0.239113 BFGS: 14 16:32:06 -320.831606 0.251135 BFGS: 15 16:32:06 -320.854824 0.279730 BFGS: 16 16:32:06 -320.877764 0.298308 BFGS: 17 16:32:06 -320.902267 0.282367 BFGS: 18 16:32:07 -320.926956 0.278969 BFGS: 19 16:32:07 -320.947905 0.216918 BFGS: 20 16:32:07 -320.963676 0.188255 BFGS: 21 16:32:07 -320.977815 0.174324 BFGS: 22 16:32:07 -320.992130 0.221096 BFGS: 23 16:32:07 -321.004185 0.169625 BFGS: 24 16:32:07 -321.011319 0.118997 BFGS: 25 16:32:07 -321.015471 0.096143 BFGS: 26 16:32:07 -321.018744 0.102759 BFGS: 27 16:32:08 -321.021868 0.112418 BFGS: 28 16:32:08 -321.024654 0.075335 BFGS: 29 16:32:08 -321.027130 0.077994 BFGS: 30 16:32:08 -321.029531 0.079404 BFGS: 31 16:32:08 -321.032179 0.082798 BFGS: 32 16:32:08 -321.034841 0.078849 BFGS: 33 16:32:08 -321.037263 0.084976 BFGS: 34 16:32:08 -321.039515 0.100472 BFGS: 35 16:32:08 -321.041860 0.096103 BFGS: 36 16:32:09 -321.044269 0.079960 BFGS: 37 16:32:09 -321.046332 0.065123 BFGS: 38 16:32:09 -321.047863 0.057171 BFGS: 39 16:32:09 -321.049106 0.055347 BFGS: 40 16:32:09 -321.050332 0.049157 BFGS: 41 16:32:09 -321.051784 0.065404 BFGS: 42 16:32:09 -321.053493 0.072183 BFGS: 43 16:32:09 -321.055348 0.076354 BFGS: 44 16:32:10 -321.057107 0.070439 BFGS: 45 16:32:10 -321.058539 0.066552 BFGS: 46 16:32:10 -321.059726 0.081055 BFGS: 47 16:32:10 -321.060884 0.067632 BFGS: 48 16:32:10 -321.062208 0.050707 BFGS: 49 16:32:10 -321.063631 0.054564 BFGS: 50 16:32:10 -321.064888 0.059286 BFGS: 51 16:32:10 -321.065891 0.049545 BFGS: 52 16:32:10 -321.066856 0.054667 BFGS: 53 16:32:11 -321.067919 0.054871 BFGS: 54 16:32:11 -321.068931 0.039544 BFGS: 55 16:32:11 -321.069659 0.031738 BFGS: 56 16:32:11 -321.070144 0.036716 BFGS: 57 16:32:11 -321.070540 0.031612 BFGS: 58 16:32:11 -321.070892 0.032488 BFGS: 59 16:32:11 -321.071169 0.032588 BFGS: 60 16:32:11 -321.071407 0.032741 BFGS: 61 16:32:12 -321.071688 0.032580 BFGS: 62 16:32:12 -321.072054 0.032444 BFGS: 63 16:32:12 -321.072461 0.032467 BFGS: 64 16:32:12 -321.072846 0.032493 BFGS: 65 16:32:12 -321.073220 0.033377 BFGS: 66 16:32:12 -321.073641 0.032312 BFGS: 67 16:32:12 -321.074103 0.031510 BFGS: 68 16:32:12 -321.074527 0.029745 BFGS: 69 16:32:12 -321.074897 0.037593 BFGS: 70 16:32:13 -321.075288 0.035191 BFGS: 71 16:32:13 -321.075759 0.036847 BFGS: 72 16:32:13 -321.076242 0.036090 BFGS: 73 16:32:13 -321.076643 0.027792 BFGS: 74 16:32:13 -321.077001 0.036295 BFGS: 75 16:32:13 -321.077443 0.036265 BFGS: 76 16:32:13 -321.078015 0.039102 BFGS: 77 16:32:13 -321.078582 0.032237 BFGS: 78 16:32:13 -321.078995 0.032709 BFGS: 79 16:32:14 -321.079300 0.029225 BFGS: 80 16:32:14 -321.079614 0.027069 BFGS: 81 16:32:14 -321.079964 0.028270 BFGS: 82 16:32:14 -321.080279 0.024660 BFGS: 83 16:32:14 -321.080526 0.028842 BFGS: 84 16:32:14 -321.080732 0.026571 BFGS: 85 16:32:14 -321.080909 0.017227 BFGS: 86 16:32:14 -321.081031 0.011956 BFGS: 87 16:32:15 -321.081105 0.014057 BFGS: 88 16:32:15 -321.081160 0.011880 BFGS: 89 16:32:15 -321.081214 0.009929 BFGS: 90 16:32:15 -321.081262 0.010005 BFGS: 91 16:32:15 -321.081301 0.008440 BFGS: 92 16:32:15 -321.081338 0.009045 BFGS: 93 16:32:15 -321.081379 0.009925 BFGS: 94 16:32:15 -321.081416 0.009188 BFGS: 95 16:32:15 -321.081441 0.006721 BFGS: 96 16:32:16 -321.081459 0.006331 BFGS: 97 16:32:16 -321.081478 0.006666 BFGS: 98 16:32:16 -321.081501 0.007332 BFGS: 99 16:32:16 -321.081521 0.006442 BFGS: 100 16:32:16 -321.081534 0.004674 BFGS: 101 16:32:16 -321.081544 0.005156 BFGS: 102 16:32:16 -321.081554 0.004873 BFGS: 103 16:32:16 -321.081565 0.004908 BFGS: 104 16:32:16 -321.081576 0.005064 BFGS: 105 16:32:17 -321.081588 0.005790 BFGS: 106 16:32:17 -321.081603 0.005480 BFGS: 107 16:32:17 -321.081623 0.005665 BFGS: 108 16:32:17 -321.081645 0.005949 BFGS: 109 16:32:17 -321.081666 0.005964 BFGS: 110 16:32:17 -321.081683 0.006261 BFGS: 111 16:32:17 -321.081703 0.007645 BFGS: 112 16:32:17 -321.081730 0.009097 BFGS: 113 16:32:17 -321.081762 0.010333 BFGS: 114 16:32:18 -321.081790 0.009639 BFGS: 115 16:32:18 -321.081810 0.007834 BFGS: 116 16:32:18 -321.081827 0.006025 BFGS: 117 16:32:18 -321.081844 0.005979 BFGS: 118 16:32:18 -321.081857 0.005824 BFGS: 119 16:32:18 -321.081865 0.004073 BFGS: 120 16:32:18 -321.081870 0.002970 BFGS: 121 16:32:18 -321.081874 0.003420 BFGS: 122 16:32:18 -321.081879 0.003665 BFGS: 123 16:32:18 -321.081883 0.002990 BFGS: 124 16:32:19 -321.081887 0.002385 BFGS: 125 16:32:19 -321.081890 0.002704 BFGS: 126 16:32:19 -321.081893 0.002669 BFGS: 127 16:32:19 -321.081897 0.002519 BFGS: 128 16:32:19 -321.081900 0.002704 BFGS: 129 16:32:19 -321.081903 0.002110 BFGS: 130 16:32:19 -321.081905 0.002291 BFGS: 131 16:32:19 -321.081907 0.001811 BFGS: 132 16:32:19 -321.081908 0.001428 BFGS: 133 16:32:20 -321.081909 0.001099 BFGS: 134 16:32:20 -321.081909 0.001201 BFGS: 135 16:32:20 -321.081910 0.001253 BFGS: 136 16:32:20 -321.081911 0.001415 BFGS: 137 16:32:20 -321.081911 0.001614 BFGS: 138 16:32:20 -321.081912 0.001237 BFGS: 139 16:32:20 -321.081912 0.001089 BFGS: 140 16:32:20 -321.081913 0.001313 BFGS: 141 16:32:20 -321.081913 0.001462 BFGS: 142 16:32:21 -321.081914 0.001890 BFGS: 143 16:32:21 -321.081915 0.001779 BFGS: 144 16:32:21 -321.081916 0.001239 BFGS: 145 16:32:21 -321.081916 0.001402 BFGS: 146 16:32:21 -321.081917 0.001603 BFGS: 147 16:32:21 -321.081918 0.001348 BFGS: 148 16:32:21 -321.081919 0.001278 BFGS: 149 16:32:21 -321.081920 0.001218 BFGS: 150 16:32:21 -321.081921 0.001387 BFGS: 151 16:32:22 -321.081921 0.001264 BFGS: 152 16:32:22 -321.081922 0.000947 BFGS: 153 16:32:22 -321.081922 0.000835 BFGS: 154 16:32:22 -321.081923 0.000880 BFGS: 155 16:32:22 -321.081923 0.001010 BFGS: 156 16:32:22 -321.081924 0.000848 BFGS: 157 16:32:22 -321.081924 0.000694 BFGS: 158 16:32:22 -321.081924 0.000714 BFGS: 159 16:32:22 -321.081924 0.000779 BFGS: 160 16:32:23 -321.081925 0.001019 BFGS: 161 16:32:23 -321.081925 0.000877 BFGS: 162 16:32:23 -321.081925 0.000469 BFGS: 163 16:32:23 -321.081925 0.000377 BFGS: 164 16:32:23 -321.081925 0.000380 BFGS: 165 16:32:23 -321.081925 0.000459 BFGS: 166 16:32:23 -321.081926 0.000496 BFGS: 167 16:32:23 -321.081926 0.000368 BFGS: 168 16:32:23 -321.081926 0.000354 BFGS: 169 16:32:24 -321.081926 0.000341 BFGS: 170 16:32:24 -321.081926 0.000503 BFGS: 171 16:32:24 -321.081926 0.000661 BFGS: 172 16:32:24 -321.081926 0.000593 BFGS: 173 16:32:24 -321.081926 0.000342 BFGS: 174 16:32:24 -321.081926 0.000381 BFGS: 175 16:32:24 -321.081926 0.000381 BFGS: 176 16:32:24 -321.081926 0.000408 BFGS: 177 16:32:24 -321.081926 0.000439 BFGS: 178 16:32:24 -321.081927 0.000313 BFGS: 179 16:32:25 -321.081927 0.000266 BFGS: 180 16:32:25 -321.081927 0.000229 BFGS: 181 16:32:25 -321.081927 0.000262 BFGS: 182 16:32:25 -321.081927 0.000306 BFGS: 183 16:32:25 -321.081927 0.000258 BFGS: 184 16:32:25 -321.081927 0.000254 BFGS: 185 16:32:25 -321.081927 0.000252 BFGS: 186 16:32:25 -321.081927 0.000274 BFGS: 187 16:32:25 -321.081927 0.000228 BFGS: 188 16:32:26 -321.081927 0.000174 BFGS: 189 16:32:26 -321.081927 0.000153 BFGS: 190 16:32:26 -321.081927 0.000140 BFGS: 191 16:32:26 -321.081927 0.000141 BFGS: 192 16:32:26 -321.081927 0.000109 BFGS: 193 16:32:26 -321.081927 0.000100 BFGS: 194 16:32:26 -321.081927 0.000098 BFGS: 195 16:32:26 -321.081927 0.000108 BFGS: 196 16:32:26 -321.081927 0.000108 BFGS: 197 16:32:27 -321.081927 0.000086 BFGS: 198 16:32:27 -321.081927 0.000065 BFGS: 199 16:32:27 -321.081927 0.000069 BFGS: 200 16:32:27 -321.081927 0.000068 BFGS: 201 16:32:27 -321.081927 0.000072 BFGS: 202 16:32:27 -321.081927 0.000059 BFGS: 203 16:32:27 -321.081927 0.000046 BFGS: 204 16:32:27 -321.081927 0.000043 BFGS: 205 16:32:27 -321.081927 0.000041 BFGS: 206 16:32:28 -321.081927 0.000038 BFGS: 207 16:32:28 -321.081927 0.000034 BFGS: 208 16:32:28 -321.081927 0.000031 BFGS: 209 16:32:28 -321.081927 0.000031 BFGS: 210 16:32:28 -321.081927 0.000031 BFGS: 211 16:32:28 -321.081927 0.000031 BFGS: 212 16:32:28 -321.081927 0.000044 BFGS: 213 16:32:28 -321.081927 0.000052 BFGS: 214 16:32:29 -321.081927 0.000058 BFGS: 215 16:32:29 -321.081927 0.000048 BFGS: 216 16:32:29 -321.081927 0.000039 BFGS: 217 16:32:29 -321.081927 0.000040 BFGS: 218 16:32:29 -321.081927 0.000043 BFGS: 219 16:32:29 -321.081927 0.000055 BFGS: 220 16:32:29 -321.081927 0.000049 BFGS: 221 16:32:29 -321.081927 0.000025 BFGS: 222 16:32:29 -321.081927 0.000012 BFGS: 223 16:32:30 -321.081927 0.000009 BFGS: 224 16:32:30 -321.081927 0.000007 BFGS: 225 16:32:30 -321.081927 0.000006 BFGS: 226 16:32:30 -321.081927 0.000007 BFGS: 227 16:32:30 -321.081927 0.000007 BFGS: 228 16:32:30 -321.081927 0.000007 BFGS: 229 16:32:30 -321.081927 0.000007 BFGS: 230 16:32:30 -321.081927 0.000007 BFGS: 231 16:32:30 -321.081927 0.000008 BFGS: 232 16:32:31 -321.081927 0.000006 BFGS: 233 16:32:31 -321.081927 0.000003 BFGS: 234 16:32:31 -321.081927 0.000003 BFGS: 235 16:32:31 -321.081927 0.000003 BFGS: 236 16:32:31 -321.081927 0.000003 BFGS: 237 16:32:31 -321.081927 0.000003 BFGS: 238 16:32:31 -321.081927 0.000003 BFGS: 239 16:32:31 -321.081927 0.000003 BFGS: 240 16:32:31 -321.081927 0.000004 BFGS: 241 16:32:31 -321.081927 0.000004 BFGS: 242 16:32:32 -321.081927 0.000003 BFGS: 243 16:32:32 -321.081927 0.000001 BFGS: 244 16:32:32 -321.081927 0.000000 BFGS: 245 16:32:32 -321.081927 0.000000 Minimization converged after 245 steps. Maximum force component: 5.173151563370169e-09 eV/Angstrom Maximum stress component: 1.8149404916141022e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.24239603 0.36969216 0.66617247] [0.75760397 0.63030784 0.33382753] [0.53401906 0.84569154 0.08106509] [0.46598094 0.15430846 0.91893491] [0.32807385 0.69347889 0.9761636 ] [0.67192615 0.30652111 0.0238364 ] [0.14450738 0.51869861 0.84519518] [0.85549262 0.48130139 0.15480482] [0.44594452 0.79520871 0.71962804] [0.55405548 0.20479129 0.28037196] [0.36317971 0.98197688 0.64836114] [0.63682029 0.01802312 0.35163886] [0.43445731 0.8615143 0.38536261] [0.56554269 0.1384857 0.61463739] [0.99825366 0.64021243 0.40462595] [0.00174634 0.35978757 0.59537405] [0.1600697 0.62935371 0.18592532] [0.8399303 0.37064629 0.81407468] [0.16925194 0.53330494 0.49625624] [0.83074806 0.46669506 0.50374376] [0.22965361 0.76690736 0.50867292] [0.77034639 0.23309264 0.49132708] [0.4716423 0.36276179 0.09389229] [0.5283577 0.63723821 0.90610771] [0.29818285 0.48098385 0.10348479] [0.70181715 0.51901615 0.89651521] [0.36454608 0.20872879 0.6093058 ] [0.63545392 0.79127121 0.3906942 ] [0.48827105 0.42710601 0.71018089] [0.51172895 0.57289399 0.28981911] [0.35933905 0.37273947 0.37984485] [0.64066095 0.62726053 0.62015515] [0.36351123 0.34639854 0.59170292] [0.63648877 0.65360146 0.40829708] [0.41278465 0.44806173 0.21974496] [0.58721535 0.55193827 0.78025504] [0.14076296 0.64542497 0.3994743 ] [0.85923704 0.35457503 0.6005257 ] [0.36689245 0.84977947 0.56658365] [0.63310755 0.15022053 0.43341635] [0.13842815 0.44319213 0.64952592] [0.86157185 0.55680787 0.35047408] [0.23196286 0.58099711 0.0321287 ] [0.76803714 0.41900289 0.9678713 ] [0.46052774 0.74461109 0.91730485] [0.53947226 0.25538891 0.08269515] [0.56161719 0.88061263 0.30128096] [0.43838281 0.11938737 0.69871904]] cellpar = Cell([[11.55525057086878, 0.11005643632421214, -0.04383066513102343], [-2.8847912619582057, 11.410869118455404, 0.04406596472240459], [-0.8418392477173725, -0.8497846118872983, 7.376784251428184]]) forces = [[-6.25253238e-10 1.15367949e-09 -5.17315156e-09] [ 6.25253238e-10 -1.15367949e-09 5.17315156e-09] [ 3.06019124e-09 -6.68122752e-10 -1.27469984e-09] [-3.06019124e-09 6.68122752e-10 1.27469984e-09] [ 3.47211621e-10 -7.67398450e-10 -2.73801419e-10] [-3.47211621e-10 7.67398450e-10 2.73801419e-10] [-9.66295099e-10 -1.94775858e-09 1.20615223e-09] [ 9.66295099e-10 1.94775858e-09 -1.20615223e-09] [-1.34736897e-09 1.13801886e-09 1.07515642e-10] [ 1.34736897e-09 -1.13801886e-09 -1.07515642e-10] [-3.30759550e-09 -4.40809285e-09 -3.24085827e-09] [ 3.30759550e-09 4.40809285e-09 3.24085827e-09] [-3.72485826e-09 -1.02705333e-09 2.90524743e-09] [ 3.72485826e-09 1.02705333e-09 -2.90524743e-09] [-1.60464396e-09 2.89997831e-10 -3.04041919e-09] [ 1.60464396e-09 -2.89997831e-10 3.04041919e-09] [-3.93383248e-09 2.61931466e-09 -3.99209453e-09] [ 3.93383248e-09 -2.61931466e-09 3.99209453e-09] [-1.90801620e-09 -1.34692860e-09 2.65717776e-09] [ 1.90801620e-09 1.34692860e-09 -2.65717776e-09] [ 2.95862217e-09 4.89985590e-10 1.10497819e-09] [-2.95862217e-09 -4.89985590e-10 -1.10497819e-09] [ 4.18654619e-09 2.10899044e-09 -1.74300546e-10] [-4.18654619e-09 -2.10899044e-09 1.74300546e-10] [ 1.68651307e-09 -1.23256784e-09 -2.36106387e-09] [-1.68651307e-09 1.23256784e-09 2.36106387e-09] [-5.53281383e-10 1.50951793e-09 2.13954095e-09] [ 5.53281383e-10 -1.50951793e-09 -2.13954095e-09] [-9.18643828e-10 -1.95088938e-09 2.86819489e-09] [ 9.18643828e-10 1.95088938e-09 -2.86819489e-09] [-2.33771597e-09 1.72108918e-09 1.48821682e-09] [ 2.33771597e-09 -1.72108918e-09 -1.48821682e-09] [-3.51164296e-09 2.56954180e-11 -1.05940801e-09] [ 3.51164296e-09 -2.56954180e-11 1.05940801e-09] [-5.39689321e-10 -2.71035201e-09 1.31569221e-10] [ 5.39689321e-10 2.71035201e-09 -1.31569221e-10] [ 1.61297686e-09 -4.37301098e-11 -4.25528085e-10] [-1.61297686e-09 4.37301098e-11 4.25528085e-10] [ 2.86357024e-09 -3.79787501e-09 1.38551993e-09] [-2.86357024e-09 3.79787501e-09 -1.38551993e-09] [ 2.89484453e-09 2.99052894e-10 3.47206587e-09] [-2.89484453e-09 -2.99052894e-10 -3.47206587e-09] [-4.80265785e-10 6.14185702e-10 -2.36596488e-09] [ 4.80265785e-10 -6.14185702e-10 2.36596488e-09] [-3.83683509e-09 7.53377000e-10 -3.91230589e-09] [ 3.83683509e-09 -7.53377000e-10 3.91230589e-09] [-4.89196074e-09 2.57244892e-09 3.39802472e-09] [ 4.89196074e-09 -2.57244892e-09 -3.39802472e-09]] stress = [ 1.21987046e-10 -8.60843993e-11 -3.60852528e-12 1.81494049e-10 1.02924450e-10 7.13868447e-11] energy per atom = -6.689206812354105 =============================================== ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.67012327 0.65713654 0.30714441] [0.50671282 0.61346361 0.46474692] [0.68169048 0.72688311 0.5683165 ] [0.51670171 0.78639921 0.40762228] [0.80702925 0.39073987 0.53594919] [0.83020349 0.53007449 0.21088441] [0.69265792 0.53887707 0.6453774 ] [0.81969463 0.609153 0.46368207] [0.85190531 0.66533148 0.72348044] [0.98501958 0.39862548 0.1178895 ] [0.65807885 0.34287314 0.69267817] [0.64892252 0.27313914 0.43150327] [0.68119203 0.46109964 0.35423308] [0.99409091 0.46191774 0.34829234] [0.83895696 0.46986791 0.78874082] [0.82037576 0.33452775 0.27611619] [0.73905597 0.35981234 0.39569441] [0.57891962 0.30108702 0.56375739] [0.76200942 0.64009065 0.60399899] [0.75026516 0.56679297 0.32780453] [0.91985377 0.56954305 0.76558379] [0.89904969 0.43032866 0.23428632] [0.60215708 0.69892438 0.43614946] [0.74909919 0.43313858 0.67184721]] spacegroup = 2 cell = [[12.9502, 0, 0], [-0.84484243750606, 13.055994031317, 0], [-0.283185038259, -1.0158802668205, 10.032019478031]] ========================================= Step Time Energy fmax BFGS: 0 16:32:57 -248.850337 11.650252 BFGS: 1 16:32:57 -255.678369 6.982238 BFGS: 2 16:32:57 -261.463827 4.950297 BFGS: 3 16:32:57 -265.204575 5.187036 BFGS: 4 16:32:57 -268.470381 6.316496 BFGS: 5 16:32:57 -271.621545 6.423754 BFGS: 6 16:32:57 -274.072271 4.433752 BFGS: 7 16:32:57 -275.747854 4.699286 BFGS: 8 16:32:58 -277.186250 4.729307 BFGS: 9 16:32:58 -278.480163 4.695615 BFGS: 10 16:32:58 -279.540215 4.650247 BFGS: 11 16:32:58 -280.415448 4.620263 BFGS: 12 16:32:58 -281.136179 4.615901 BFGS: 13 16:32:58 -281.814723 4.549939 BFGS: 14 16:32:58 -282.439292 4.506931 BFGS: 15 16:32:58 -283.030647 4.462531 BFGS: 16 16:32:58 -283.596976 4.405305 BFGS: 17 16:32:58 -284.138380 4.335160 BFGS: 18 16:32:59 -283.382665 25.018253 BFGS: 19 16:32:59 -284.791180 13.163710 BFGS: 20 16:32:59 -285.429052 12.371508 BFGS: 21 16:32:59 -285.860146 9.972142 BFGS: 22 16:32:59 -286.274671 5.846634 BFGS: 23 16:32:59 -286.605425 2.949534 BFGS: 24 16:32:59 -286.874984 2.561680 BFGS: 25 16:32:59 -287.085699 2.680908 BFGS: 26 16:32:59 -287.267265 2.669182 BFGS: 27 16:33:00 -287.426196 2.942573 BFGS: 28 16:33:00 -287.566123 2.287338 BFGS: 29 16:33:00 -287.646875 1.875434 BFGS: 30 16:33:00 -287.712673 1.830202 BFGS: 31 16:33:00 -287.787541 1.841005 BFGS: 32 16:33:00 -287.873738 1.960872 BFGS: 33 16:33:00 -287.950382 2.068090 BFGS: 34 16:33:00 -288.021158 2.152094 BFGS: 35 16:33:00 -288.085324 2.213059 BFGS: 36 16:33:01 -288.142679 2.253563 BFGS: 37 16:33:01 -288.194168 2.275340 BFGS: 38 16:33:01 -288.241383 2.281546 BFGS: 39 16:33:01 -288.285981 2.274302 BFGS: 40 16:33:01 -288.329308 2.256633 BFGS: 41 16:33:01 -288.372291 2.230663 BFGS: 42 16:33:01 -288.415487 2.198691 BFGS: 43 16:33:01 -288.459188 2.162266 BFGS: 44 16:33:01 -288.503514 2.122822 BFGS: 45 16:33:02 -288.548487 2.081311 BFGS: 46 16:33:02 -288.594073 2.038546 BFGS: 47 16:33:02 -288.640211 1.995067 BFGS: 48 16:33:02 -288.686828 1.951313 BFGS: 49 16:33:02 -288.733850 1.907572 BFGS: 50 16:33:02 -288.781207 1.864066 BFGS: 51 16:33:02 -288.828830 1.820937 BFGS: 52 16:33:02 -288.876658 1.778287 BFGS: 53 16:33:02 -288.924637 1.749647 BFGS: 54 16:33:03 -288.972714 1.743089 BFGS: 55 16:33:03 -289.020844 1.732898 BFGS: 56 16:33:03 -289.068984 1.719525 BFGS: 57 16:33:03 -289.117093 1.703350 BFGS: 58 16:33:03 -289.165134 1.684696 BFGS: 59 16:33:03 -289.213070 1.663837 BFGS: 60 16:33:03 -289.260866 1.641007 BFGS: 61 16:33:03 -289.308486 1.616408 BFGS: 62 16:33:03 -289.355896 1.590211 BFGS: 63 16:33:04 -289.403062 1.562564 BFGS: 64 16:33:04 -289.449947 1.533597 BFGS: 65 16:33:04 -289.496517 1.503422 BFGS: 66 16:33:04 -289.542734 1.472135 BFGS: 67 16:33:04 -289.588563 1.439825 BFGS: 68 16:33:04 -289.633964 1.406566 BFGS: 69 16:33:04 -289.678899 1.372428 BFGS: 70 16:33:04 -289.723329 1.337471 BFGS: 71 16:33:04 -289.767213 1.301753 BFGS: 72 16:33:05 -289.810510 1.265323 BFGS: 73 16:33:05 -289.853179 1.228230 BFGS: 74 16:33:05 -289.895178 1.190517 BFGS: 75 16:33:05 -289.936464 1.152227 BFGS: 76 16:33:05 -289.976995 1.113399 BFGS: 77 16:33:05 -290.016728 1.074072 BFGS: 78 16:33:05 -290.055622 1.034283 BFGS: 79 16:33:05 -290.093633 0.994068 BFGS: 80 16:33:05 -290.130721 0.953465 BFGS: 81 16:33:06 -290.166845 0.912508 BFGS: 82 16:33:06 -290.201966 0.871234 BFGS: 83 16:33:06 -290.236046 0.829679 BFGS: 84 16:33:06 -290.269048 0.787882 BFGS: 85 16:33:06 -290.300936 0.745878 BFGS: 86 16:33:06 -290.331679 0.703709 BFGS: 87 16:33:06 -290.361245 0.661415 BFGS: 88 16:33:06 -290.389607 0.619038 BFGS: 89 16:33:06 -290.416740 0.576625 BFGS: 90 16:33:07 -290.442621 0.534224 BFGS: 91 16:33:07 -290.467233 0.491890 BFGS: 92 16:33:07 -290.490560 0.449684 BFGS: 93 16:33:07 -290.512594 0.407674 BFGS: 94 16:33:07 -290.533328 0.365947 BFGS: 95 16:33:07 -290.552763 0.324608 BFGS: 96 16:33:07 -290.570906 0.283801 BFGS: 97 16:33:07 -290.587769 0.243729 BFGS: 98 16:33:07 -290.603374 0.219243 BFGS: 99 16:33:08 -290.617752 0.196413 BFGS: 100 16:33:08 -290.630945 0.174742 BFGS: 101 16:33:08 -290.643007 0.155142 BFGS: 102 16:33:08 -290.654009 0.138697 BFGS: 103 16:33:08 -290.664043 0.126111 BFGS: 104 16:33:08 -290.673224 0.118623 BFGS: 105 16:33:08 -290.681697 0.117546 BFGS: 106 16:33:08 -290.689646 0.146586 BFGS: 107 16:33:08 -290.697297 0.177136 BFGS: 108 16:33:09 -290.704924 0.207664 BFGS: 109 16:33:09 -290.712855 0.237250 BFGS: 110 16:33:09 -290.721471 0.265180 BFGS: 111 16:33:09 -290.731223 0.290731 BFGS: 112 16:33:09 -290.742679 0.312941 BFGS: 113 16:33:09 -290.756670 0.330083 BFGS: 114 16:33:09 -290.774753 0.337520 BFGS: 115 16:33:09 -290.796951 0.311785 BFGS: 116 16:33:09 -290.807600 0.257718 BFGS: 117 16:33:10 -290.813727 0.229462 BFGS: 118 16:33:10 -290.817654 0.203277 BFGS: 119 16:33:10 -290.820025 0.187263 BFGS: 120 16:33:10 -290.821183 0.188826 BFGS: 121 16:33:10 -290.824038 0.123866 BFGS: 122 16:33:10 -290.827798 0.130273 BFGS: 123 16:33:10 -290.831104 0.246606 BFGS: 124 16:33:10 -290.833271 0.106329 BFGS: 125 16:33:10 -290.834469 0.100531 BFGS: 126 16:33:11 -290.835119 0.094284 BFGS: 127 16:33:11 -290.835978 0.120904 BFGS: 128 16:33:11 -290.836381 0.123672 BFGS: 129 16:33:11 -290.836629 0.109373 BFGS: 130 16:33:11 -290.836827 0.097469 BFGS: 131 16:33:11 -290.837003 0.085879 BFGS: 132 16:33:11 -290.837101 0.081759 BFGS: 133 16:33:11 -290.837141 0.082019 BFGS: 134 16:33:11 -290.837163 0.085337 BFGS: 135 16:33:11 -290.837199 0.093390 BFGS: 136 16:33:12 -290.837262 0.102247 BFGS: 137 16:33:12 -290.837389 0.112415 BFGS: 138 16:33:12 -290.837590 0.118413 BFGS: 139 16:33:12 -290.837840 0.112899 BFGS: 140 16:33:12 -290.838057 0.098599 BFGS: 141 16:33:12 -290.838213 0.081900 BFGS: 142 16:33:12 -290.838344 0.074310 BFGS: 143 16:33:12 -290.838486 0.076553 BFGS: 144 16:33:12 -290.838643 0.089093 BFGS: 145 16:33:13 -290.838799 0.104536 BFGS: 146 16:33:13 -290.838954 0.107908 BFGS: 147 16:33:13 -290.839125 0.107050 BFGS: 148 16:33:13 -290.839323 0.096050 BFGS: 149 16:33:13 -290.839521 0.086433 BFGS: 150 16:33:13 -290.839667 0.083804 BFGS: 151 16:33:13 -290.839753 0.084348 BFGS: 152 16:33:13 -290.839811 0.084272 BFGS: 153 16:33:13 -290.839873 0.081574 BFGS: 154 16:33:14 -290.839951 0.073532 BFGS: 155 16:33:14 -290.840041 0.065741 BFGS: 156 16:33:14 -290.840139 0.062468 BFGS: 157 16:33:14 -290.840258 0.061020 BFGS: 158 16:33:14 -290.840430 0.059188 BFGS: 159 16:33:14 -290.840683 0.058507 BFGS: 160 16:33:14 -290.841004 0.053322 BFGS: 161 16:33:14 -290.841343 0.070272 BFGS: 162 16:33:14 -290.841688 0.099298 BFGS: 163 16:33:15 -290.842089 0.122455 BFGS: 164 16:33:15 -290.842589 0.134299 BFGS: 165 16:33:15 -290.843149 0.118520 BFGS: 166 16:33:15 -290.843705 0.091767 BFGS: 167 16:33:15 -290.844307 0.072435 BFGS: 168 16:33:15 -290.845093 0.062733 BFGS: 169 16:33:15 -290.846026 0.053543 BFGS: 170 16:33:15 -290.846722 0.062017 BFGS: 171 16:33:15 -290.847016 0.032929 BFGS: 172 16:33:16 -290.847140 0.026836 BFGS: 173 16:33:16 -290.847267 0.034331 BFGS: 174 16:33:16 -290.847444 0.061020 BFGS: 175 16:33:16 -290.847629 0.063981 BFGS: 176 16:33:16 -290.847786 0.038719 BFGS: 177 16:33:16 -290.847927 0.040273 BFGS: 178 16:33:16 -290.848082 0.040108 BFGS: 179 16:33:16 -290.848231 0.056460 BFGS: 180 16:33:16 -290.848333 0.039275 BFGS: 181 16:33:17 -290.848392 0.027316 BFGS: 182 16:33:17 -290.848441 0.025251 BFGS: 183 16:33:17 -290.848496 0.044185 BFGS: 184 16:33:17 -290.848547 0.043983 BFGS: 185 16:33:17 -290.848584 0.026696 BFGS: 186 16:33:17 -290.848613 0.027154 BFGS: 187 16:33:17 -290.848644 0.020272 BFGS: 188 16:33:17 -290.848677 0.031618 BFGS: 189 16:33:17 -290.848705 0.029782 BFGS: 190 16:33:18 -290.848725 0.022553 BFGS: 191 16:33:18 -290.848740 0.021548 BFGS: 192 16:33:18 -290.848753 0.013203 BFGS: 193 16:33:18 -290.848762 0.011761 BFGS: 194 16:33:18 -290.848768 0.008666 BFGS: 195 16:33:18 -290.848773 0.012944 BFGS: 196 16:33:18 -290.848779 0.014577 BFGS: 197 16:33:18 -290.848784 0.011663 BFGS: 198 16:33:18 -290.848789 0.005360 BFGS: 199 16:33:18 -290.848793 0.005564 BFGS: 200 16:33:19 -290.848797 0.008772 BFGS: 201 16:33:19 -290.848804 0.014735 BFGS: 202 16:33:19 -290.848814 0.018223 BFGS: 203 16:33:19 -290.848826 0.016880 BFGS: 204 16:33:19 -290.848842 0.023299 BFGS: 205 16:33:19 -290.848860 0.022674 BFGS: 206 16:33:19 -290.848878 0.013901 BFGS: 207 16:33:19 -290.848893 0.017413 BFGS: 208 16:33:19 -290.848906 0.017133 BFGS: 209 16:33:20 -290.848918 0.023250 BFGS: 210 16:33:20 -290.848932 0.020153 BFGS: 211 16:33:20 -290.848943 0.008849 BFGS: 212 16:33:20 -290.848950 0.009259 BFGS: 213 16:33:20 -290.848954 0.007850 BFGS: 214 16:33:20 -290.848958 0.008512 BFGS: 215 16:33:20 -290.848964 0.006324 BFGS: 216 16:33:20 -290.848972 0.011344 BFGS: 217 16:33:20 -290.848982 0.013696 BFGS: 218 16:33:21 -290.848992 0.013305 BFGS: 219 16:33:21 -290.849004 0.012696 BFGS: 220 16:33:21 -290.849016 0.008162 BFGS: 221 16:33:21 -290.849025 0.007595 BFGS: 222 16:33:21 -290.849030 0.006917 BFGS: 223 16:33:21 -290.849032 0.004794 BFGS: 224 16:33:21 -290.849033 0.002296 BFGS: 225 16:33:21 -290.849034 0.002237 BFGS: 226 16:33:21 -290.849036 0.004620 BFGS: 227 16:33:21 -290.849037 0.005236 BFGS: 228 16:33:22 -290.849037 0.003956 BFGS: 229 16:33:22 -290.849038 0.002506 BFGS: 230 16:33:22 -290.849038 0.001142 BFGS: 231 16:33:22 -290.849038 0.001355 BFGS: 232 16:33:22 -290.849038 0.000856 BFGS: 233 16:33:22 -290.849038 0.000871 BFGS: 234 16:33:22 -290.849038 0.000712 BFGS: 235 16:33:22 -290.849038 0.000395 BFGS: 236 16:33:22 -290.849038 0.000122 BFGS: 237 16:33:23 -290.849038 0.000022 BFGS: 238 16:33:23 -290.849038 0.000021 BFGS: 239 16:33:23 -290.849038 0.000026 BFGS: 240 16:33:23 -290.849038 0.000024 BFGS: 241 16:33:23 -290.849038 0.000028 BFGS: 242 16:33:23 -290.849038 0.000018 BFGS: 243 16:33:23 -290.849038 0.000005 BFGS: 244 16:33:23 -290.849038 0.000006 BFGS: 245 16:33:23 -290.849038 0.000013 BFGS: 246 16:33:24 -290.849038 0.000014 BFGS: 247 16:33:24 -290.849038 0.000008 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-290.849038 0.000000 BFGS: 3164 16:39:02 -290.849038 0.000000 BFGS: 3165 16:39:02 -290.849038 0.000000 BFGS: 3166 16:39:02 -290.849038 0.000000 BFGS: 3167 16:39:02 -290.849038 0.000000 BFGS: 3168 16:39:02 -290.849038 0.000000 Minimization converged after 3168 steps. Maximum force component: 9.686011333276398e-09 eV/Angstrom Maximum stress component: 5.62963450289172e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.6730622 0.6577999 0.3146116 ] [0.3269378 0.3422001 0.6853884 ] [0.50905403 0.65572151 0.44925485] [0.49094597 0.34427849 0.55074515] [0.68271945 0.72331001 0.56119568] [0.31728055 0.27668999 0.43880432] [0.51743586 0.7998819 0.40227714] [0.48256414 0.2001181 0.59772286] [0.78272485 0.38350556 0.53796218] [0.21727515 0.61649444 0.46203782] [0.82860198 0.52484061 0.21561353] [0.17139802 0.47515939 0.78438647] [0.71658998 0.54129871 0.6554509 ] [0.28341002 0.45870129 0.3445491 ] [0.79627139 0.61649443 0.46203783] [0.20372861 0.38350557 0.53796217] [0.84851912 0.65994876 0.72416896] [0.15148088 0.34005124 0.27583104] [0.9843279 0.39368818 0.09983573] [0.0156721 0.60631182 0.90016427] [0.6605608 0.34220009 0.68538841] [0.3394392 0.65779991 0.31461159] [0.65090354 0.27668999 0.43880433] [0.34909646 0.72331001 0.56119567] [0.70441378 0.45870129 0.34454911] [0.29558622 0.54129871 0.65545089] [0.99186186 0.44479481 0.29220425] [0.00813814 0.55520519 0.70779575] [0.83777502 0.47515939 0.78438649] [0.16222498 0.52484061 0.21561351] [0.81785788 0.34005124 0.27583105] [0.18214212 0.65994876 0.72416895] [0.73769262 0.34900367 0.38757202] [0.26230738 0.65099633 0.61242798] [0.58937013 0.27678414 0.57273961] [0.41062987 0.72321586 0.42726039] [0.76230738 0.65099633 0.61242799] [0.23769262 0.34900367 0.38757201] [0.75065565 0.57195673 0.31491805] [0.24934435 0.42804327 0.68508195] [0.90931702 0.57913277 0.79786063] [0.09068298 0.42086723 0.20213937] [0.8859861 0.42086723 0.20213938] [0.1140139 0.57913277 0.79786062] [0.61532675 0.72321586 0.42726039] [0.38467325 0.27678414 0.57273961] [0.74934435 0.42804327 0.68508197] [0.25065565 0.57195673 0.31491803]] cellpar = Cell([[14.494226890544386, -0.0001069474699709133, 0.0003779855263633304], [-0.9457305389184572, 13.114050009787542, -0.0017364546724538523], [-0.31664606564719006, -1.0217121793903947, 10.077580707410355]]) forces = [[ 2.66365244e-10 3.53858290e-09 -3.28127269e-09] [-2.66365244e-10 -3.53858290e-09 3.28127269e-09] [ 1.15372203e-09 8.32733469e-09 -1.77608797e-09] [-1.15372203e-09 -8.32733469e-09 1.77608797e-09] [ 1.58779323e-09 2.85226897e-09 -1.91617071e-09] [-1.58779323e-09 -2.85226897e-09 1.91617071e-09] [ 3.63134676e-10 -9.68601133e-09 2.23924731e-09] [-3.63134676e-10 9.68601133e-09 -2.23924731e-09] [-7.59460869e-10 1.00143644e-09 -4.73228658e-09] [ 7.59460869e-10 -1.00143644e-09 4.73228658e-09] [-7.34968551e-10 8.84274143e-10 -3.92447826e-09] [ 7.34968551e-10 -8.84274143e-10 3.92447826e-09] [ 1.98683300e-09 3.28852279e-09 -5.71626512e-09] [-1.98683300e-09 -3.28852279e-09 5.71626512e-09] [ 6.19333161e-10 2.56568117e-09 -4.73212683e-09] [-6.19333161e-10 -2.56568117e-09 4.73212683e-09] [ 3.25081633e-09 6.89599865e-10 -5.67199749e-09] [-3.25081633e-09 -6.89599865e-10 5.67199749e-09] [ 4.60307792e-10 -1.73618469e-10 -1.67610080e-09] [-4.60307792e-10 1.73618469e-10 1.67610080e-09] [ 1.54758174e-09 3.00900864e-09 -2.55258212e-09] [-1.54758174e-09 -3.00900864e-09 2.55258212e-09] [-4.94486768e-10 3.05415301e-09 -2.55155101e-09] [ 4.94486768e-10 -3.05415301e-09 2.55155101e-09] [-1.89797005e-09 3.82979733e-09 -2.39772079e-09] [ 1.89797005e-09 -3.82979733e-09 2.39772079e-09] [-4.05188760e-09 9.79361155e-10 1.28929556e-09] [ 4.05188760e-09 -9.79361155e-10 -1.28929556e-09] [ 2.18001471e-09 2.57912887e-09 -5.80758586e-09] [-2.18001471e-09 -2.57912887e-09 5.80758586e-09] [-1.99340706e-09 2.59275312e-09 -5.51610789e-09] [ 1.99340706e-09 -2.59275312e-09 5.51610789e-09] [-1.43472015e-09 2.82580470e-09 -5.39401800e-09] [ 1.43472015e-09 -2.82580470e-09 5.39401800e-09] [-1.88741706e-09 1.99851326e-10 -6.70965900e-10] [ 1.88741706e-09 -1.99851326e-10 6.70965900e-10] [ 2.39066200e-09 4.09263935e-09 -3.39417792e-09] [-2.39066200e-09 -4.09263935e-09 3.39417792e-09] [-2.27844993e-10 2.81684222e-09 -5.17451658e-09] [ 2.27844993e-10 -2.81684222e-09 5.17451658e-09] [ 8.25610136e-10 1.21373154e-09 -5.85925983e-09] [-8.25610136e-10 -1.21373154e-09 5.85925983e-09] [-3.07344580e-09 1.00633132e-09 -4.27941762e-09] [ 3.07344580e-09 -1.00633132e-09 4.27941762e-09] [-1.49690772e-09 3.21493446e-09 -2.05239371e-09] [ 1.49690772e-09 -3.21493446e-09 2.05239371e-09] [ 1.40853254e-09 3.17341599e-09 -3.35671115e-09] [-1.40853254e-09 -3.17341599e-09 3.35671115e-09]] stress = [-8.60390238e-13 1.30832420e-11 4.70301595e-12 -2.55025757e-12 -5.62963450e-11 -3.08395417e-11] energy per atom = -6.059354961670318 =============================================== ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.12459215 0.58806375 0.68974659] [0.57074937 0.39214051 0.10965987] [0.47432287 0.08657828 0.87989478] [0.38170847 0.29657047 0.01258354] [0.37103748 0.30885928 0.51659739] [0.31865919 0.33846826 0.67750503] [0.26840064 0.34944242 0.83960805] [0.41719356 0.3096901 0.19368011] [0.46315745 0.92912483 0.64640428] [0.48668258 0.59405763 0.33572171] [0.33085951 0.32421062 0.33549624] [0.82215924 0.44317548 0.58360276] [0.23132806 0.03254335 0.42048888] [0.13630899 0.88211141 0.5456306 ] [0.82560333 0.93674006 0.28756637] [0.97472742 0.01482167 0.62885935] [0.10201402 0.88791397 0.64333348] [0.44333928 0.32266171 0.3052051 ] [0.221456 0.33481939 0.7292072 ] [0.27756903 0.30654768 0.42286871] [0.41639431 0.24609723 0.62664956] [0.38840641 0.33295316 0.90575088] [0.47360698 0.23036269 0.10928035] [0.14238948 0.86589346 0.43862098]] spacegroup = 2 cell = [[12.9514, 0, 0], [0.95510506111564, 5.0356230480678, 0], [-3.4656562268258, 0.79722466092738, 14.546109789475]] ========================================= Step Time Energy fmax BFGS: 0 16:39:28 -319.690644 2.284185 BFGS: 1 16:39:28 -320.045687 0.968755 BFGS: 2 16:39:28 -320.213832 0.923508 BFGS: 3 16:39:28 -320.377452 0.757214 BFGS: 4 16:39:28 -320.466835 0.488465 BFGS: 5 16:39:29 -320.535970 0.481121 BFGS: 6 16:39:29 -320.604219 0.413416 BFGS: 7 16:39:29 -320.652914 0.345021 BFGS: 8 16:39:29 -320.687372 0.336266 BFGS: 9 16:39:29 -320.715266 0.262290 BFGS: 10 16:39:29 -320.740794 0.249971 BFGS: 11 16:39:29 -320.760244 0.220790 BFGS: 12 16:39:30 -320.773436 0.205867 BFGS: 13 16:39:30 -320.784772 0.190933 BFGS: 14 16:39:30 -320.798733 0.183530 BFGS: 15 16:39:30 -320.815151 0.176373 BFGS: 16 16:39:30 -320.829907 0.165976 BFGS: 17 16:39:30 -320.839964 0.166695 BFGS: 18 16:39:30 -320.847940 0.126876 BFGS: 19 16:39:30 -320.855755 0.137382 BFGS: 20 16:39:30 -320.863242 0.151807 BFGS: 21 16:39:31 -320.869554 0.159336 BFGS: 22 16:39:31 -320.874910 0.122267 BFGS: 23 16:39:31 -320.880307 0.109390 BFGS: 24 16:39:31 -320.886623 0.106538 BFGS: 25 16:39:31 -320.893490 0.131364 BFGS: 26 16:39:31 -320.900087 0.147226 BFGS: 27 16:39:31 -320.906493 0.139138 BFGS: 28 16:39:31 -320.912554 0.118843 BFGS: 29 16:39:31 -320.917718 0.105642 BFGS: 30 16:39:32 -320.922312 0.105827 BFGS: 31 16:39:32 -320.926328 0.087562 BFGS: 32 16:39:32 -320.929789 0.080222 BFGS: 33 16:39:32 -320.932410 0.081388 BFGS: 34 16:39:32 -320.934955 0.080205 BFGS: 35 16:39:32 -320.937766 0.079908 BFGS: 36 16:39:32 -320.940734 0.081073 BFGS: 37 16:39:32 -320.943103 0.061376 BFGS: 38 16:39:33 -320.944692 0.053094 BFGS: 39 16:39:33 -320.946019 0.044368 BFGS: 40 16:39:33 -320.947552 0.059501 BFGS: 41 16:39:33 -320.949267 0.061093 BFGS: 42 16:39:33 -320.951006 0.055638 BFGS: 43 16:39:33 -320.952765 0.064543 BFGS: 44 16:39:33 -320.954716 0.072318 BFGS: 45 16:39:33 -320.956932 0.069159 BFGS: 46 16:39:33 -320.959093 0.062139 BFGS: 47 16:39:33 -320.960878 0.056223 BFGS: 48 16:39:34 -320.962429 0.066986 BFGS: 49 16:39:34 -320.964085 0.070401 BFGS: 50 16:39:34 -320.965909 0.065567 BFGS: 51 16:39:34 -320.967600 0.062028 BFGS: 52 16:39:34 -320.968827 0.047218 BFGS: 53 16:39:34 -320.969697 0.047418 BFGS: 54 16:39:34 -320.970507 0.047743 BFGS: 55 16:39:34 -320.971388 0.048138 BFGS: 56 16:39:34 -320.972278 0.048024 BFGS: 57 16:39:35 -320.973153 0.047332 BFGS: 58 16:39:35 -320.974115 0.049648 BFGS: 59 16:39:35 -320.975282 0.049561 BFGS: 60 16:39:35 -320.976512 0.045912 BFGS: 61 16:39:35 -320.977453 0.041568 BFGS: 62 16:39:35 -320.978053 0.042467 BFGS: 63 16:39:35 -320.978581 0.035604 BFGS: 64 16:39:35 -320.979242 0.042126 BFGS: 65 16:39:35 -320.980006 0.045696 BFGS: 66 16:39:35 -320.980681 0.050764 BFGS: 67 16:39:36 -320.981219 0.046315 BFGS: 68 16:39:36 -320.981774 0.043012 BFGS: 69 16:39:36 -320.982517 0.041171 BFGS: 70 16:39:36 -320.983350 0.048271 BFGS: 71 16:39:36 -320.984036 0.038038 BFGS: 72 16:39:36 -320.984555 0.034857 BFGS: 73 16:39:36 -320.985045 0.039666 BFGS: 74 16:39:36 -320.985550 0.036316 BFGS: 75 16:39:37 -320.985975 0.036819 BFGS: 76 16:39:37 -320.986310 0.034185 BFGS: 77 16:39:37 -320.986653 0.028425 BFGS: 78 16:39:37 -320.987128 0.034613 BFGS: 79 16:39:37 -320.987665 0.036781 BFGS: 80 16:39:37 -320.988036 0.026301 BFGS: 81 16:39:37 -320.988249 0.021919 BFGS: 82 16:39:37 -320.988421 0.021053 BFGS: 83 16:39:38 -320.988654 0.027392 BFGS: 84 16:39:38 -320.988924 0.027798 BFGS: 85 16:39:38 -320.989147 0.022488 BFGS: 86 16:39:38 -320.989309 0.018095 BFGS: 87 16:39:38 -320.989455 0.020641 BFGS: 88 16:39:38 -320.989601 0.022147 BFGS: 89 16:39:38 -320.989722 0.019373 BFGS: 90 16:39:38 -320.989814 0.012625 BFGS: 91 16:39:38 -320.989894 0.014280 BFGS: 92 16:39:38 -320.989965 0.012443 BFGS: 93 16:39:39 -320.990017 0.009470 BFGS: 94 16:39:39 -320.990051 0.009327 BFGS: 95 16:39:39 -320.990084 0.009241 BFGS: 96 16:39:39 -320.990127 0.009875 BFGS: 97 16:39:39 -320.990176 0.011334 BFGS: 98 16:39:39 -320.990221 0.009238 BFGS: 99 16:39:39 -320.990261 0.009348 BFGS: 100 16:39:39 -320.990297 0.010644 BFGS: 101 16:39:39 -320.990333 0.010150 BFGS: 102 16:39:40 -320.990366 0.009286 BFGS: 103 16:39:40 -320.990400 0.010313 BFGS: 104 16:39:40 -320.990442 0.010252 BFGS: 105 16:39:40 -320.990490 0.012298 BFGS: 106 16:39:40 -320.990537 0.012157 BFGS: 107 16:39:40 -320.990580 0.010588 BFGS: 108 16:39:40 -320.990627 0.012325 BFGS: 109 16:39:40 -320.990686 0.012473 BFGS: 110 16:39:40 -320.990745 0.012276 BFGS: 111 16:39:41 -320.990787 0.009078 BFGS: 112 16:39:41 -320.990815 0.007788 BFGS: 113 16:39:41 -320.990845 0.008897 BFGS: 114 16:39:41 -320.990885 0.009379 BFGS: 115 16:39:41 -320.990926 0.009625 BFGS: 116 16:39:41 -320.990959 0.008324 BFGS: 117 16:39:41 -320.990985 0.008270 BFGS: 118 16:39:41 -320.991010 0.007457 BFGS: 119 16:39:41 -320.991036 0.007075 BFGS: 120 16:39:41 -320.991055 0.006343 BFGS: 121 16:39:42 -320.991069 0.006150 BFGS: 122 16:39:42 -320.991082 0.006208 BFGS: 123 16:39:42 -320.991097 0.006236 BFGS: 124 16:39:42 -320.991110 0.005516 BFGS: 125 16:39:42 -320.991121 0.005373 BFGS: 126 16:39:42 -320.991133 0.006648 BFGS: 127 16:39:42 -320.991154 0.007358 BFGS: 128 16:39:42 -320.991183 0.008690 BFGS: 129 16:39:42 -320.991211 0.007668 BFGS: 130 16:39:43 -320.991228 0.004708 BFGS: 131 16:39:43 -320.991239 0.005589 BFGS: 132 16:39:43 -320.991249 0.004804 BFGS: 133 16:39:43 -320.991259 0.004200 BFGS: 134 16:39:43 -320.991266 0.003597 BFGS: 135 16:39:43 -320.991271 0.003436 BFGS: 136 16:39:43 -320.991276 0.003112 BFGS: 137 16:39:43 -320.991282 0.003942 BFGS: 138 16:39:43 -320.991288 0.004129 BFGS: 139 16:39:44 -320.991293 0.003063 BFGS: 140 16:39:44 -320.991297 0.002563 BFGS: 141 16:39:44 -320.991301 0.002978 BFGS: 142 16:39:44 -320.991305 0.002846 BFGS: 143 16:39:44 -320.991308 0.002478 BFGS: 144 16:39:44 -320.991311 0.002223 BFGS: 145 16:39:44 -320.991313 0.002596 BFGS: 146 16:39:44 -320.991316 0.002743 BFGS: 147 16:39:44 -320.991319 0.002148 BFGS: 148 16:39:45 -320.991321 0.001986 BFGS: 149 16:39:45 -320.991323 0.002346 BFGS: 150 16:39:45 -320.991325 0.002476 BFGS: 151 16:39:45 -320.991328 0.002513 BFGS: 152 16:39:45 -320.991331 0.002250 BFGS: 153 16:39:45 -320.991333 0.001776 BFGS: 154 16:39:45 -320.991334 0.001622 BFGS: 155 16:39:45 -320.991336 0.001948 BFGS: 156 16:39:45 -320.991337 0.001640 BFGS: 157 16:39:46 -320.991338 0.001817 BFGS: 158 16:39:46 -320.991339 0.001498 BFGS: 159 16:39:46 -320.991340 0.001917 BFGS: 160 16:39:46 -320.991342 0.001992 BFGS: 161 16:39:46 -320.991343 0.001691 BFGS: 162 16:39:46 -320.991345 0.001395 BFGS: 163 16:39:46 -320.991346 0.001435 BFGS: 164 16:39:46 -320.991347 0.001799 BFGS: 165 16:39:46 -320.991348 0.001725 BFGS: 166 16:39:47 -320.991349 0.001319 BFGS: 167 16:39:47 -320.991350 0.001266 BFGS: 168 16:39:47 -320.991351 0.001469 BFGS: 169 16:39:47 -320.991353 0.001866 BFGS: 170 16:39:47 -320.991354 0.001569 BFGS: 171 16:39:47 -320.991355 0.000909 BFGS: 172 16:39:47 -320.991355 0.000789 BFGS: 173 16:39:47 -320.991356 0.000840 BFGS: 174 16:39:47 -320.991356 0.001225 BFGS: 175 16:39:48 -320.991357 0.001492 BFGS: 176 16:39:48 -320.991358 0.001219 BFGS: 177 16:39:48 -320.991358 0.000983 BFGS: 178 16:39:48 -320.991359 0.000908 BFGS: 179 16:39:48 -320.991359 0.001174 BFGS: 180 16:39:48 -320.991360 0.001660 BFGS: 181 16:39:48 -320.991361 0.001779 BFGS: 182 16:39:48 -320.991362 0.001219 BFGS: 183 16:39:48 -320.991363 0.000988 BFGS: 184 16:39:49 -320.991364 0.001079 BFGS: 185 16:39:49 -320.991364 0.001568 BFGS: 186 16:39:49 -320.991365 0.001856 BFGS: 187 16:39:49 -320.991366 0.001627 BFGS: 188 16:39:49 -320.991367 0.001202 BFGS: 189 16:39:49 -320.991368 0.001159 BFGS: 190 16:39:49 -320.991369 0.000993 BFGS: 191 16:39:49 -320.991369 0.000703 BFGS: 192 16:39:49 -320.991369 0.000731 BFGS: 193 16:39:50 -320.991369 0.000800 BFGS: 194 16:39:50 -320.991370 0.000751 BFGS: 195 16:39:50 -320.991370 0.000651 BFGS: 196 16:39:50 -320.991370 0.000546 BFGS: 197 16:39:50 -320.991370 0.000534 BFGS: 198 16:39:50 -320.991370 0.000531 BFGS: 199 16:39:50 -320.991370 0.000528 BFGS: 200 16:39:50 -320.991371 0.000559 BFGS: 201 16:39:50 -320.991371 0.000634 BFGS: 202 16:39:51 -320.991371 0.000886 BFGS: 203 16:39:51 -320.991371 0.001008 BFGS: 204 16:39:51 -320.991371 0.001049 BFGS: 205 16:39:51 -320.991372 0.001035 BFGS: 206 16:39:51 -320.991372 0.001145 BFGS: 207 16:39:51 -320.991373 0.000714 BFGS: 208 16:39:51 -320.991373 0.000378 BFGS: 209 16:39:51 -320.991373 0.000329 BFGS: 210 16:39:51 -320.991373 0.000404 BFGS: 211 16:39:52 -320.991373 0.000540 BFGS: 212 16:39:52 -320.991373 0.000628 BFGS: 213 16:39:52 -320.991374 0.000491 BFGS: 214 16:39:52 -320.991374 0.000234 BFGS: 215 16:39:52 -320.991374 0.000168 BFGS: 216 16:39:52 -320.991374 0.000140 BFGS: 217 16:39:52 -320.991374 0.000160 BFGS: 218 16:39:52 -320.991374 0.000175 BFGS: 219 16:39:52 -320.991374 0.000126 BFGS: 220 16:39:53 -320.991374 0.000108 BFGS: 221 16:39:53 -320.991374 0.000109 BFGS: 222 16:39:53 -320.991374 0.000109 BFGS: 223 16:39:53 -320.991374 0.000126 BFGS: 224 16:39:53 -320.991374 0.000168 BFGS: 225 16:39:53 -320.991374 0.000179 BFGS: 226 16:39:53 -320.991374 0.000120 BFGS: 227 16:39:53 -320.991374 0.000047 BFGS: 228 16:39:53 -320.991374 0.000029 BFGS: 229 16:39:54 -320.991374 0.000029 BFGS: 230 16:39:54 -320.991374 0.000030 BFGS: 231 16:39:54 -320.991374 0.000035 BFGS: 232 16:39:54 -320.991374 0.000043 BFGS: 233 16:39:54 -320.991374 0.000040 BFGS: 234 16:39:54 -320.991374 0.000024 BFGS: 235 16:39:54 -320.991374 0.000017 BFGS: 236 16:39:54 -320.991374 0.000015 BFGS: 237 16:39:54 -320.991374 0.000015 BFGS: 238 16:39:55 -320.991374 0.000015 BFGS: 239 16:39:55 -320.991374 0.000014 BFGS: 240 16:39:55 -320.991374 0.000013 BFGS: 241 16:39:55 -320.991374 0.000012 BFGS: 242 16:39:55 -320.991374 0.000011 BFGS: 243 16:39:55 -320.991374 0.000012 BFGS: 244 16:39:55 -320.991374 0.000007 BFGS: 245 16:39:55 -320.991374 0.000002 BFGS: 246 16:39:56 -320.991374 0.000000 BFGS: 247 16:39:56 -320.991374 0.000000 BFGS: 248 16:39:56 -320.991374 0.000000 Minimization converged after 248 steps. Maximum force component: 2.8140485358596466e-09 eV/Angstrom Maximum stress component: 2.7562003356802024e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.12342587 0.6182017 0.68941713] [0.87657413 0.3817983 0.31058287] [0.57175631 0.37357841 0.11037589] [0.42824369 0.62642159 0.88962411] [0.48086025 0.09717202 0.87915552] [0.51913975 0.90282798 0.12084448] [0.390505 0.29779842 0.00868728] [0.609495 0.70220158 0.99131272] [0.38735536 0.25690421 0.52094647] [0.61264464 0.74309579 0.47905353] [0.30777796 0.34752017 0.66451738] [0.69222204 0.65247983 0.33548262] [0.27532241 0.35891249 0.83195588] [0.72467759 0.64108751 0.16804412] [0.41714607 0.32635041 0.19267498] [0.58285393 0.67364959 0.80732502] [0.45618728 0.89555348 0.65662291] [0.54381272 0.10444652 0.34337709] [0.48343756 0.63509904 0.3257219 ] [0.51656244 0.36490096 0.6742781 ] [0.33757723 0.34381687 0.34220259] [0.66242277 0.65618313 0.65779741] [0.80711251 0.45821781 0.5593114 ] [0.19288749 0.54178219 0.4406886 ] [0.24017408 0.02148102 0.42077054] [0.75982592 0.97851898 0.57922946] [0.14531749 0.92845554 0.55140031] [0.85468251 0.07154446 0.44859969] [0.83998221 0.90348582 0.28726684] [0.16001779 0.09651418 0.71273316] [0.96490671 0.03744823 0.62212417] [0.03509329 0.96255177 0.37787583] [0.09615482 0.91688095 0.64179298] [0.90384518 0.08311905 0.35820702] [0.44448544 0.35630529 0.30132572] [0.55551456 0.64369471 0.69867428] [0.2171561 0.3518701 0.72607767] [0.7828439 0.6481299 0.27392233] [0.28979643 0.29067939 0.43052333] [0.71020357 0.70932061 0.56947667] [0.41855986 0.21442788 0.6306219 ] [0.58144014 0.78557212 0.3693781 ] [0.39135846 0.34609048 0.90260233] [0.60864154 0.65390952 0.09739767] [0.4708742 0.22319747 0.10816541] [0.5291258 0.77680253 0.89183459] [0.15261093 0.86107218 0.44801245] [0.84738907 0.13892782 0.55198755]] cellpar = Cell([[12.850478176658084, 0.134526061476061, 0.08838884119327665], [0.9997412630352718, 5.070036546259866, 0.02379771228499423], [-3.3331560496696335, 0.815420126707359, 14.877521237547606]]) forces = [[ 5.85456406e-11 1.24206711e-09 -4.77887181e-10] [-5.85456406e-11 -1.24206711e-09 4.77887181e-10] [-1.23996525e-09 5.67605685e-10 1.12282014e-09] [ 1.23996525e-09 -5.67605685e-10 -1.12282014e-09] [ 7.89554214e-10 -9.89872323e-10 -3.65891067e-10] [-7.89554214e-10 9.89872323e-10 3.65891067e-10] [ 6.54993282e-11 2.65568414e-10 -5.82359466e-10] [-6.54993282e-11 -2.65568414e-10 5.82359466e-10] [-1.03946223e-10 -6.52098583e-10 -2.13467573e-09] [ 1.03946223e-10 6.52098583e-10 2.13467573e-09] [-6.21603484e-10 4.53212232e-10 3.09878546e-10] [ 6.21603484e-10 -4.53212232e-10 -3.09878546e-10] [ 1.07737740e-09 3.10667780e-10 6.15526782e-10] [-1.07737740e-09 -3.10667780e-10 -6.15526782e-10] [-6.70213191e-11 -1.54823598e-10 -3.44687001e-10] [ 6.70213191e-11 1.54823598e-10 3.44687001e-10] [-8.88091198e-11 -1.32616759e-09 6.23051472e-10] [ 8.88091198e-11 1.32616759e-09 -6.23051472e-10] [-1.33603548e-09 -1.36300211e-09 -6.77158746e-10] [ 1.33603548e-09 1.36300211e-09 6.77158746e-10] [-1.16753644e-09 3.90984265e-10 1.36427759e-09] [ 1.16753644e-09 -3.90984265e-10 -1.36427759e-09] [ 6.08661885e-10 1.48127120e-10 -8.33859155e-10] [-6.08661885e-10 -1.48127120e-10 8.33859155e-10] [ 4.13748147e-10 -2.77860839e-10 9.43106829e-10] [-4.13748147e-10 2.77860839e-10 -9.43106829e-10] [-3.90290697e-10 -1.03433488e-09 -3.77912451e-10] [ 3.90290697e-10 1.03433488e-09 3.77912451e-10] [ 7.50994884e-10 9.98266136e-10 4.74795703e-10] [-7.50994884e-10 -9.98266136e-10 -4.74795703e-10] [-2.14432751e-09 -3.54525714e-10 -9.25165625e-10] [ 2.14432751e-09 3.54525714e-10 9.25165625e-10] [ 3.07526386e-10 -1.48643418e-09 2.81404854e-09] [-3.07526386e-10 1.48643418e-09 -2.81404854e-09] [ 1.73852877e-11 1.94636092e-10 7.38211159e-10] [-1.73852877e-11 -1.94636092e-10 -7.38211159e-10] [ 1.93980859e-10 -5.11885112e-10 -2.87732296e-10] [-1.93980859e-10 5.11885112e-10 2.87732296e-10] [ 1.49265716e-09 -2.05549414e-10 6.91731856e-10] [-1.49265716e-09 2.05549414e-10 -6.91731856e-10] [ 4.83345330e-11 -1.07853498e-09 1.26842349e-09] [-4.83345330e-11 1.07853498e-09 -1.26842349e-09] [-1.83643786e-09 -9.56188916e-10 -8.30003608e-10] [ 1.83643786e-09 9.56188916e-10 8.30003608e-10] [-1.53894057e-10 5.11517079e-10 1.23201036e-09] [ 1.53894057e-10 -5.11517079e-10 -1.23201036e-09] [-4.61984229e-10 -6.24293922e-10 4.69921560e-10] [ 4.61984229e-10 6.24293922e-10 -4.69921560e-10]] stress = [-1.64469592e-11 -1.03198481e-11 6.99327514e-12 2.75620034e-11 2.61584218e-11 1.04853440e-11] energy per atom = -6.687320290100014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 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