element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:52:18 -4501.282878 34.8430 BFGS: 1 16:52:19 -4546.308416 34.6751 BFGS: 2 16:52:20 -4570.372860 34.5587 BFGS: 3 16:52:21 -4586.038822 34.4630 BFGS: 4 16:52:23 -4597.258880 34.3784 BFGS: 5 16:52:24 -4605.761549 34.3005 BFGS: 6 16:52:26 -4612.443799 34.2271 BFGS: 7 16:52:27 -4617.824574 34.1571 BFGS: 8 16:52:28 -4622.239659 34.0895 BFGS: 9 16:52:30 -4625.909234 34.0239 BFGS: 10 16:52:32 -4628.992020 33.9598 BFGS: 11 16:52:32 -4631.603206 33.8970 BFGS: 12 16:52:34 -4633.828600 33.8352 BFGS: 13 16:52:35 -4635.742670 33.7742 BFGS: 14 16:52:36 -4637.397883 33.7140 BFGS: 15 16:52:38 -4638.846050 33.6545 BFGS: 16 16:52:39 -4640.129886 33.5954 BFGS: 17 16:52:41 -4641.291911 33.5367 BFGS: 18 16:52:42 -4642.364259 33.4783 BFGS: 19 16:52:44 -4643.384134 33.4202 BFGS: 20 16:52:46 -4644.382139 33.3623 BFGS: 21 16:52:48 -4645.381520 33.3044 BFGS: 22 16:52:49 -4646.395718 33.2466 BFGS: 23 16:52:51 -4647.421589 33.1889 BFGS: 24 16:52:52 -4648.450103 33.1313 BFGS: 25 16:52:53 -4649.466384 33.0738 BFGS: 26 16:52:56 -4650.452414 33.0165 BFGS: 27 16:52:58 -4651.391222 32.9594 BFGS: 28 16:52:59 -4652.266791 32.9026 BFGS: 29 16:53:01 -4653.060310 32.8460 BFGS: 30 16:53:03 -4653.755944 32.7898 BFGS: 31 16:53:05 -4654.345459 32.7339 BFGS: 32 16:53:06 -4654.822347 32.6785 BFGS: 33 16:53:08 -4655.187632 32.6234 BFGS: 34 16:53:10 -4655.442608 32.5686 BFGS: 35 16:53:11 -4655.592541 32.5141 BFGS: 36 16:53:13 -4655.642128 32.4601 BFGS: 37 16:53:16 -4655.599145 32.4063 BFGS: 38 16:53:18 -4655.469480 32.3529 BFGS: 39 16:53:20 -4655.259533 32.2997 BFGS: 40 16:53:22 -4654.974038 32.2469 BFGS: 41 16:53:23 -4654.622746 32.1942 BFGS: 42 16:53:25 -4654.205613 32.1419 BFGS: 43 16:53:26 -4653.729150 32.0898 BFGS: 44 16:53:28 -4653.199875 32.0379 BFGS: 45 16:53:30 -4652.620525 31.9862 BFGS: 46 16:53:32 -4651.993834 31.9347 BFGS: 47 16:53:34 -4651.323256 31.8835 BFGS: 48 16:53:35 -4650.612606 31.8324 BFGS: 49 16:53:36 -4649.865511 31.7815 BFGS: 50 16:53:37 -4649.083703 31.7307 BFGS: 51 16:53:39 -4648.268355 31.6801 BFGS: 52 16:53:41 -4647.422280 31.6297 BFGS: 53 16:53:42 -4646.546822 31.5795 BFGS: 54 16:53:44 -4645.644983 31.5295 BFGS: 55 16:53:46 -4644.718648 31.4795 BFGS: 56 16:53:47 -4643.766682 31.4298 BFGS: 57 16:53:49 -4642.794181 31.3802 BFGS: 58 16:53:51 -4641.800191 31.3307 BFGS: 59 16:53:53 -4640.786546 31.2813 BFGS: 60 16:53:55 -4639.753699 31.2321 BFGS: 61 16:53:57 -4638.705669 31.1831 BFGS: 62 16:53:58 -4637.637921 31.1341 BFGS: 63 16:54:00 -4636.556327 31.0853 BFGS: 64 16:54:02 -4635.459334 31.0366 BFGS: 65 16:54:06 -4634.349497 30.9880 BFGS: 66 16:54:09 -4633.224939 30.9396 BFGS: 67 16:54:11 -4632.088715 30.8913 BFGS: 68 16:54:14 -4630.939992 30.8431 BFGS: 69 16:54:16 -4629.781401 30.7950 BFGS: 70 16:54:19 -4628.610662 30.7470 BFGS: 71 16:54:20 -4627.431083 30.6991 BFGS: 72 16:54:22 -4626.241246 30.6513 BFGS: 73 16:54:24 -4625.042338 30.6037 BFGS: 74 16:54:27 -4623.836107 30.5562 BFGS: 75 16:54:29 -4622.620165 30.5087 BFGS: 76 16:54:32 -4621.399063 30.4613 BFGS: 77 16:54:34 -4620.169337 30.4141 BFGS: 78 16:54:36 -4618.931803 30.3669 BFGS: 79 16:54:39 -4617.688294 30.3199 BFGS: 80 16:54:42 -4616.437440 30.2730 BFGS: 81 16:54:44 -4615.180921 30.2262 BFGS: 82 16:54:46 -4613.919634 30.1794 BFGS: 83 16:54:48 -4612.652170 30.1328 BFGS: 84 16:54:50 -4611.380539 30.0863 BFGS: 85 16:54:52 -4610.103402 30.0399 BFGS: 86 16:54:55 -4608.822283 29.9935 BFGS: 87 16:54:58 -4607.535417 29.9473 BFGS: 88 16:55:00 -4606.245769 29.9012 BFGS: 89 16:55:03 -4604.951932 29.8551 BFGS: 90 16:55:04 -4603.653362 29.8092 BFGS: 91 16:55:05 -4602.352805 29.7633 BFGS: 92 16:55:07 -4601.048126 29.7175 BFGS: 93 16:55:09 -4599.739737 29.6718 BFGS: 94 16:55:11 -4598.428388 29.6262 BFGS: 95 16:55:12 -4597.114928 29.5807 BFGS: 96 16:55:13 -4595.798693 29.5353 BFGS: 97 16:55:15 -4594.478728 29.4900 BFGS: 98 16:55:17 -4593.158643 29.4448 BFGS: 99 16:55:18 -4591.833862 29.3996 BFGS: 100 16:55:20 -4590.507948 29.3546 BFGS: 101 16:55:22 -4589.180337 29.3096 BFGS: 102 16:55:24 -4587.849609 29.2647 BFGS: 103 16:55:26 -4586.517872 29.2199 BFGS: 104 16:55:27 -4585.184641 29.1752 BFGS: 105 16:55:29 -4583.848882 29.1306 BFGS: 106 16:55:32 -4582.511524 29.0861 BFGS: 107 16:55:34 -4581.174375 29.0416 BFGS: 108 16:55:36 -4579.833005 28.9972 BFGS: 109 16:55:38 -4578.492830 28.9529 BFGS: 110 16:55:41 -4577.150400 28.9087 BFGS: 111 16:55:43 -4575.806692 28.8646 BFGS: 112 16:55:45 -4574.463098 28.8206 BFGS: 113 16:55:47 -4573.116775 28.7766 BFGS: 114 16:55:51 -4571.769806 28.7328 BFGS: 115 16:55:53 -4570.423242 28.6890 BFGS: 116 16:55:55 -4569.074362 28.6453 BFGS: 117 16:55:56 -4567.725259 28.6016 BFGS: 118 16:55:59 -4566.376426 28.5581 BFGS: 119 16:56:02 -4565.025017 28.5146 BFGS: 120 16:56:04 -4563.674442 28.4712 BFGS: 121 16:56:06 -4562.322573 28.4279 BFGS: 122 16:56:08 -4560.970039 28.3847 BFGS: 123 16:56:09 -4559.618103 28.3415 BFGS: 124 16:56:11 -4558.264658 28.2985 BFGS: 125 16:56:13 -4556.910878 28.2555 BFGS: 126 16:56:14 -4555.557234 28.2126 BFGS: 127 16:56:16 -4554.202867 28.1698 BFGS: 128 16:56:18 -4552.848402 28.1270 BFGS: 129 16:56:20 -4551.493766 28.0843 BFGS: 130 16:56:21 -4550.139005 28.0417 BFGS: 131 16:56:22 -4548.783624 27.9992 BFGS: 132 16:56:23 -4547.428690 27.9568 BFGS: 133 16:56:24 -4546.072294 27.9144 BFGS: 134 16:56:24 -4544.717371 27.8721 BFGS: 135 16:56:25 -4543.361263 27.8299 BFGS: 136 16:56:27 -4542.005450 27.7878 BFGS: 137 16:56:28 -4540.650100 27.7457 BFGS: 138 16:56:29 -4539.293901 27.7037 BFGS: 139 16:56:31 -4537.938708 27.6618 BFGS: 140 16:56:32 -4536.582411 27.6200 BFGS: 141 16:56:34 -4535.227125 27.5783 BFGS: 142 16:56:35 -4533.871545 27.5366 BFGS: 143 16:56:36 -4532.515328 27.4950 BFGS: 144 16:56:37 -4531.159995 27.4534 BFGS: 145 16:56:39 -4529.806867 27.4119 BFGS: 146 16:56:40 -4528.450802 27.3705 BFGS: 147 16:56:42 -4527.097491 27.3291 BFGS: 148 16:56:44 -4525.742393 27.2879 BFGS: 149 16:56:45 -4524.387463 27.2468 BFGS: 150 16:56:48 -4523.033802 27.2057 BFGS: 151 16:56:50 -4521.678317 27.1647 BFGS: 152 16:56:52 -4520.325405 27.1237 BFGS: 153 16:56:54 -4518.971259 27.0829 BFGS: 154 16:56:57 -4517.617308 27.0421 BFGS: 155 16:56:59 -4516.264247 27.0014 BFGS: 156 16:57:01 -4514.911319 26.9607 BFGS: 157 16:57:02 -4513.557561 26.9201 BFGS: 158 16:57:04 -4512.206649 26.8796 BFGS: 159 16:57:06 -4510.853412 26.8392 BFGS: 160 16:57:08 -4509.501736 26.7989 BFGS: 161 16:57:10 -4508.151347 26.7586 BFGS: 162 16:57:12 -4506.798717 26.7184 BFGS: 163 16:57:13 -4505.448339 26.6782 BFGS: 164 16:57:15 -4504.097727 26.6381 BFGS: 165 16:57:16 -4502.747128 26.5981 BFGS: 166 16:57:17 -4501.398050 26.5582 BFGS: 167 16:57:18 -4500.048475 26.5184 BFGS: 168 16:57:19 -4498.698607 26.4786 BFGS: 169 16:57:22 -4497.351338 26.4388 BFGS: 170 16:57:24 -4496.001810 26.3992 BFGS: 171 16:57:25 -4494.654477 26.3596 BFGS: 172 16:57:27 -4493.307113 26.3201 BFGS: 173 16:57:30 -4491.960081 26.2807 BFGS: 174 16:57:32 -4490.613398 26.2413 BFGS: 175 16:57:34 -4489.267036 26.2020 BFGS: 176 16:57:35 -4487.921207 26.1628 BFGS: 177 16:57:37 -4486.576186 26.1236 BFGS: 178 16:57:39 -4485.231118 26.0845 BFGS: 179 16:57:40 -4483.886458 26.0455 BFGS: 180 16:57:42 -4482.544824 26.0065 BFGS: 181 16:57:45 -4481.200425 25.9676 BFGS: 182 16:57:47 -4479.857770 25.9288 BFGS: 183 16:57:51 -4478.514509 25.8900 BFGS: 184 16:57:53 -4477.172310 25.8513 BFGS: 185 16:57:55 -4475.831374 25.8127 BFGS: 186 16:57:57 -4474.489017 25.7742 BFGS: 187 16:57:59 -4473.149588 25.7356 BFGS: 188 16:58:00 -4471.809046 25.6972 BFGS: 189 16:58:03 -4470.469206 25.6589 BFGS: 190 16:58:08 -4469.130057 25.6206 BFGS: 191 16:58:11 -4467.791544 25.5824 BFGS: 192 16:58:12 -4466.452279 25.5443 BFGS: 193 16:58:13 -4465.115762 25.5062 BFGS: 194 16:58:14 -4463.776770 25.4682 BFGS: 195 16:58:15 -4462.440423 25.4303 BFGS: 196 16:58:16 -4461.104394 25.3924 BFGS: 197 16:58:17 -4459.767320 25.3546 BFGS: 198 16:58:18 -4458.432614 25.3168 BFGS: 199 16:58:19 -4457.097972 25.2792 BFGS: 200 16:58:21 -4455.762959 25.2415 BFGS: 201 16:58:22 -4454.429438 25.2040 BFGS: 202 16:58:23 -4453.096164 25.1665 BFGS: 203 16:58:25 -4451.762540 25.1291 BFGS: 204 16:58:26 -4450.430958 25.0918 BFGS: 205 16:58:27 -4449.098572 25.0545 BFGS: 206 16:58:29 -4447.770718 25.0171 BFGS: 207 16:58:31 -4446.438357 24.9800 BFGS: 208 16:58:33 -4445.108620 24.9429 BFGS: 209 16:58:34 -4443.778734 24.9059 BFGS: 210 16:58:36 -4442.449556 24.8689 BFGS: 211 16:58:38 -4441.120929 24.8320 BFGS: 212 16:58:40 -4439.793033 24.7952 BFGS: 213 16:58:41 -4438.465496 24.7584 BFGS: 214 16:58:43 -4437.138626 24.7217 BFGS: 215 16:58:46 -4435.813406 24.6850 BFGS: 216 16:58:47 -4434.487844 24.6484 BFGS: 217 16:58:49 -4433.163074 24.6119 BFGS: 218 16:58:52 -4431.837027 24.5754 BFGS: 219 16:58:55 -4430.513508 24.5390 BFGS: 220 16:58:56 -4429.190114 24.5027 BFGS: 221 16:58:58 -4427.866138 24.4664 BFGS: 222 16:59:00 -4426.543842 24.4302 BFGS: 223 16:59:02 -4425.222253 24.3941 BFGS: 224 16:59:04 -4423.899688 24.3580 BFGS: 225 16:59:06 -4422.579450 24.3220 BFGS: 226 16:59:08 -4421.259212 24.2860 BFGS: 227 16:59:10 -4419.940316 24.2501 BFGS: 228 16:59:11 -4418.620121 24.2143 BFGS: 229 16:59:13 -4417.301737 24.1785 BFGS: 230 16:59:15 -4415.984490 24.1428 BFGS: 231 16:59:17 -4414.665623 24.1072 BFGS: 232 16:59:19 -4413.348861 24.0716 BFGS: 233 16:59:20 -4412.032876 24.0361 BFGS: 234 16:59:22 -4410.715901 24.0006 BFGS: 235 16:59:24 -4409.401640 23.9652 BFGS: 236 16:59:27 -4408.087867 23.9298 BFGS: 237 16:59:29 -4406.774052 23.8945 BFGS: 238 16:59:30 -4405.460716 23.8593 BFGS: 239 16:59:31 -4404.146842 23.8241 BFGS: 240 16:59:33 -4402.835044 23.7890 BFGS: 241 16:59:36 -4401.523042 23.7540 BFGS: 242 16:59:38 -4400.211033 23.7190 BFGS: 243 16:59:42 -4398.900983 23.6841 BFGS: 244 16:59:44 -4397.591717 23.6492 BFGS: 245 16:59:46 -4396.281781 23.6144 BFGS: 246 16:59:47 -4394.972534 23.5797 BFGS: 247 16:59:48 -4393.664166 23.5450 BFGS: 248 16:59:49 -4392.356671 23.5104 BFGS: 249 16:59:52 -4391.048304 23.4759 BFGS: 250 16:59:53 -4389.742396 23.4414 BFGS: 251 16:59:54 -4388.436279 23.4069 BFGS: 252 16:59:55 -4387.129990 23.3726 BFGS: 253 16:59:56 -4385.825238 23.3382 BFGS: 254 16:59:57 -4384.521054 23.3040 BFGS: 255 16:59:59 -4383.220747 23.2695 BFGS: 256 17:00:00 -4381.918048 23.2354 BFGS: 257 17:00:02 -4380.615055 23.2013 BFGS: 258 17:00:05 -4379.313481 23.1673 BFGS: 259 17:00:06 -4378.011785 23.1333 BFGS: 260 17:00:07 -4376.710911 23.0994 BFGS: 261 17:00:08 -4375.410931 23.0656 BFGS: 262 17:00:09 -4374.110841 23.0318 BFGS: 263 17:00:09 -4372.811425 22.9980 BFGS: 264 17:00:11 -4371.512982 22.9644 BFGS: 265 17:00:12 -4370.214630 22.9307 BFGS: 266 17:00:13 -4368.918101 22.8972 BFGS: 267 17:00:14 -4367.620477 22.8637 BFGS: 268 17:00:15 -4366.324622 22.8302 BFGS: 269 17:00:16 -4365.029408 22.7968 BFGS: 270 17:00:17 -4363.733640 22.7635 BFGS: 271 17:00:18 -4362.439874 22.7302 BFGS: 272 17:00:19 -4361.145761 22.6970 BFGS: 273 17:00:20 -4359.853101 22.6638 BFGS: 274 17:00:21 -4358.560003 22.6307 BFGS: 275 17:00:24 -4357.269528 22.5976 BFGS: 276 17:00:27 -4355.976638 22.5646 BFGS: 277 17:00:29 -4354.687055 22.5317 BFGS: 278 17:00:31 -4353.395845 22.4988 BFGS: 279 17:00:32 -4352.107444 22.4660 BFGS: 280 17:00:35 -4350.817565 22.4332 BFGS: 281 17:00:36 -4349.529718 22.4005 BFGS: 282 17:00:38 -4348.242188 22.3678 BFGS: 283 17:00:41 -4346.954415 22.3352 BFGS: 284 17:00:43 -4345.668618 22.3027 BFGS: 285 17:00:45 -4344.386784 22.2699 BFGS: 286 17:00:47 -4343.101178 22.2375 BFGS: 287 17:00:48 -4341.817038 22.2051 BFGS: 288 17:00:50 -4340.533045 22.1727 BFGS: 289 17:00:51 -4339.251664 22.1403 BFGS: 290 17:00:53 -4337.968503 22.1081 BFGS: 291 17:00:54 -4336.687068 22.0759 BFGS: 292 17:00:55 -4335.405282 22.0438 BFGS: 293 17:00:56 -4334.124746 22.0118 BFGS: 294 17:00:57 -4332.843744 21.9798 BFGS: 295 17:00:58 -4331.564810 21.9478 BFGS: 296 17:00:59 -4330.284493 21.9159 BFGS: 297 17:01:00 -4329.007073 21.8841 BFGS: 298 17:01:03 -4327.728737 21.8523 BFGS: 299 17:01:04 -4326.451266 21.8205 BFGS: 300 17:01:05 -4325.175113 21.7888 BFGS: 301 17:01:06 -4323.898629 21.7572 BFGS: 302 17:01:10 -4322.624294 21.7256 BFGS: 303 17:01:11 -4321.348429 21.6941 BFGS: 304 17:01:12 -4320.074763 21.6626 BFGS: 305 17:01:14 -4318.801086 21.6312 BFGS: 306 17:01:16 -4317.528225 21.5998 BFGS: 307 17:01:16 -4316.256280 21.5685 BFGS: 308 17:01:18 -4314.983708 21.5373 BFGS: 309 17:01:19 -4313.713530 21.5060 BFGS: 310 17:01:20 -4312.442372 21.4749 BFGS: 311 17:01:23 -4311.173096 21.4438 BFGS: 312 17:01:25 -4309.903736 21.4127 BFGS: 313 17:01:27 -4308.636068 21.3817 BFGS: 314 17:01:30 -4307.366854 21.3508 BFGS: 315 17:01:31 -4306.100606 21.3199 BFGS: 316 17:01:34 -4304.833313 21.2890 BFGS: 317 17:01:37 -4303.569966 21.2581 BFGS: 318 17:01:38 -4302.304146 21.2274 BFGS: 319 17:01:39 -4301.039412 21.1967 BFGS: 320 17:01:40 -4299.776077 21.1660 BFGS: 321 17:01:41 -4298.511485 21.1354 BFGS: 322 17:01:42 -4297.249406 21.1049 BFGS: 323 17:01:43 -4295.987278 21.0744 BFGS: 324 17:01:44 -4294.725324 21.0440 BFGS: 325 17:01:45 -4293.464237 21.0136 BFGS: 326 17:01:46 -4292.204310 20.9832 BFGS: 327 17:01:47 -4290.944509 20.9530 BFGS: 328 17:01:48 -4289.685079 20.9227 BFGS: 329 17:01:49 -4288.426796 20.8925 BFGS: 330 17:01:50 -4287.169498 20.8624 BFGS: 331 17:01:52 -4285.911926 20.8323 BFGS: 332 17:01:54 -4284.655267 20.8023 BFGS: 333 17:01:57 -4283.400427 20.7723 BFGS: 334 17:01:59 -4282.144186 20.7424 BFGS: 335 17:02:00 -4280.890278 20.7125 BFGS: 336 17:02:02 -4279.635662 20.6826 BFGS: 337 17:02:04 -4278.383121 20.6528 BFGS: 338 17:02:05 -4277.129853 20.6231 BFGS: 339 17:02:06 -4275.877518 20.5934 BFGS: 340 17:02:08 -4274.627142 20.5638 BFGS: 341 17:02:09 -4273.375328 20.5342 BFGS: 342 17:02:10 -4272.125691 20.5046 BFGS: 343 17:02:10 -4270.876509 20.4752 BFGS: 344 17:02:13 -4269.627749 20.4457 BFGS: 345 17:02:15 -4268.379560 20.4163 BFGS: 346 17:02:18 -4267.132367 20.3870 BFGS: 347 17:02:20 -4265.885059 20.3577 BFGS: 348 17:02:21 -4264.641820 20.3283 BFGS: 349 17:02:22 -4263.397558 20.2990 BFGS: 350 17:02:24 -4262.153688 20.2698 BFGS: 351 17:02:25 -4260.908960 20.2407 BFGS: 352 17:02:27 -4259.665068 20.2117 BFGS: 353 17:02:29 -4258.422800 20.1826 BFGS: 354 17:02:30 -4257.179929 20.1537 BFGS: 355 17:02:33 -4255.938769 20.1248 BFGS: 356 17:02:35 -4254.697243 20.0959 BFGS: 357 17:02:37 -4253.457815 20.0671 BFGS: 358 17:02:39 -4252.218935 20.2561 BFGS: 359 17:02:40 -4251.021161 20.2262 BFGS: 360 17:02:42 -4249.820290 20.1965 BFGS: 361 17:02:44 -4248.619994 20.1668 BFGS: 362 17:02:46 -4247.416302 20.1371 BFGS: 363 17:02:47 -4246.213476 20.1075 BFGS: 364 17:02:49 -4245.007940 20.0780 BFGS: 365 17:02:51 -4243.803920 20.0485 BFGS: 366 17:02:53 -4242.596530 20.0190 BFGS: 367 17:02:55 -4241.391080 19.9896 BFGS: 368 17:02:57 -4240.182873 19.9603 BFGS: 369 17:02:58 -4238.975779 19.9310 BFGS: 370 17:02:59 -4237.767374 19.9018 BFGS: 371 17:03:00 -4236.559052 19.8726 BFGS: 372 17:03:01 -4235.349947 19.8435 BFGS: 373 17:03:02 -4234.141264 19.8144 BFGS: 374 17:03:02 -4232.931770 19.7854 BFGS: 375 17:03:03 -4231.722964 19.7564 BFGS: 376 17:03:04 -4230.513061 19.7275 BFGS: 377 17:03:07 -4229.303940 19.6986 BFGS: 378 17:03:08 -4228.094258 19.6698 BFGS: 379 17:03:09 -4226.885453 19.6410 BFGS: 380 17:03:11 -4225.675739 19.6123 BFGS: 381 17:03:13 -4224.466891 19.5836 BFGS: 382 17:03:15 -4223.257978 19.5550 BFGS: 383 17:03:17 -4222.048531 19.5264 BFGS: 384 17:03:18 -4220.840579 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BFGS: 1390 17:28:10 -3349.942075 4.0092 BFGS: 1391 17:28:11 -3349.127480 4.0035 BFGS: 1392 17:28:12 -3348.312804 3.9978 BFGS: 1393 17:28:14 -3347.499037 3.9922 BFGS: 1394 17:28:16 -3346.685469 3.9866 BFGS: 1395 17:28:17 -3345.872065 3.9809 BFGS: 1396 17:28:19 -3345.063742 4.3857 BFGS: 1397 17:28:20 -3344.247005 3.9697 BFGS: 1398 17:28:21 -3343.435058 3.9641 BFGS: 1399 17:28:22 -3342.633297 4.3676 BFGS: 1400 17:28:24 -3341.816192 3.9527 BFGS: 1401 17:28:26 -3341.005280 3.9471 BFGS: 1402 17:28:28 -3340.194935 3.9416 BFGS: 1403 17:28:28 -3339.385389 3.9360 BFGS: 1404 17:28:31 -3338.575862 3.9304 BFGS: 1405 17:28:32 -3337.766649 3.9249 BFGS: 1406 17:28:34 -3336.958071 3.9193 BFGS: 1407 17:28:35 -3336.156478 4.3201 BFGS: 1408 17:28:36 -3335.341875 3.9082 BFGS: 1409 17:28:36 -3334.534585 3.9027 BFGS: 1410 17:28:37 -3333.727838 3.8972 BFGS: 1411 17:28:39 -3332.920999 3.8917 BFGS: 1412 17:28:40 -3332.114804 3.8862 BFGS: 1413 17:28:41 -3331.309088 3.8807 BFGS: 1414 17:28:43 -3330.503605 3.8752 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BFGS: 1515 17:30:43 -3251.096200 3.3561 BFGS: 1516 17:30:44 -3250.328521 3.3513 BFGS: 1517 17:30:45 -3249.561852 3.3465 BFGS: 1518 17:30:46 -3248.794943 3.3418 BFGS: 1519 17:30:47 -3248.028425 3.3370 BFGS: 1520 17:30:48 -3247.262627 3.3322 BFGS: 1521 17:30:49 -3246.497047 3.3274 BFGS: 1522 17:30:50 -3245.731537 3.3227 BFGS: 1523 17:30:52 -3244.966722 3.3179 BFGS: 1524 17:30:54 -3244.202306 3.3132 BFGS: 1525 17:30:56 -3243.437833 3.3084 BFGS: 1526 17:30:57 -3242.674191 3.3037 BFGS: 1527 17:30:58 -3241.910585 3.2989 BFGS: 1528 17:30:59 -3241.147529 3.2942 BFGS: 1529 17:31:00 -3240.384779 3.2895 BFGS: 1530 17:31:01 -3239.622235 3.2848 BFGS: 1531 17:31:02 -3238.860215 3.2801 BFGS: 1532 17:31:04 -3238.098615 3.2754 BFGS: 1533 17:31:06 -3237.337226 3.2707 BFGS: 1534 17:31:07 -3236.576142 3.2660 BFGS: 1535 17:31:07 -3235.815889 3.2613 BFGS: 1536 17:31:09 -3235.055301 3.2566 BFGS: 1537 17:31:10 -3234.295361 3.2520 BFGS: 1538 17:31:11 -3233.535935 3.2473 BFGS: 1539 17:31:12 -3232.777660 3.2426 BFGS: 1540 17:31:14 -3232.018810 3.2380 BFGS: 1541 17:31:15 -3231.260248 3.2333 BFGS: 1542 17:31:17 -3230.502295 3.2287 BFGS: 1543 17:31:19 -3229.744733 3.2240 BFGS: 1544 17:31:20 -3228.987276 3.2194 BFGS: 1545 17:31:22 -3228.230277 3.2148 BFGS: 1546 17:31:23 -3227.473599 3.2102 BFGS: 1547 17:31:25 -3226.717025 3.2055 BFGS: 1548 17:31:26 -3225.961151 3.2009 BFGS: 1549 17:31:27 -3225.207518 3.1963 BFGS: 1550 17:31:28 -3224.452037 3.1917 BFGS: 1551 17:31:29 -3223.697281 3.1871 BFGS: 1552 17:31:30 -3222.942475 3.1825 BFGS: 1553 17:31:31 -3222.188295 3.1779 BFGS: 1554 17:31:33 -3221.434463 3.1734 BFGS: 1555 17:31:34 -3220.680851 3.1688 BFGS: 1556 17:31:35 -3219.927570 3.1642 BFGS: 1557 17:31:37 -3219.174930 3.1597 BFGS: 1558 17:31:38 -3218.422351 3.1552 BFGS: 1559 17:31:40 -3217.670072 3.1506 BFGS: 1560 17:31:41 -3216.918535 3.1461 BFGS: 1561 17:31:42 -3216.166891 3.1416 BFGS: 1562 17:31:44 -3215.415848 3.1370 BFGS: 1563 17:31:44 -3214.665076 3.1325 BFGS: 1564 17:31:46 -3213.914729 3.1280 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BFGS: 1815 17:36:52 -3036.033856 2.1868 BFGS: 1816 17:36:54 -3035.364291 2.1834 BFGS: 1817 17:36:55 -3034.695240 2.1800 BFGS: 1818 17:36:56 -3034.026942 2.1766 BFGS: 1819 17:36:58 -3033.360946 2.1731 BFGS: 1820 17:36:59 -3032.692478 2.1698 BFGS: 1821 17:37:00 -3032.024749 2.1664 BFGS: 1822 17:37:01 -3031.357181 2.1631 BFGS: 1823 17:37:03 -3030.689872 2.1597 BFGS: 1824 17:37:04 -3030.022799 2.1563 BFGS: 1825 17:37:04 -3029.355928 2.1530 BFGS: 1826 17:37:05 -3028.689719 2.1497 BFGS: 1827 17:37:05 -3028.023854 2.1463 BFGS: 1828 17:37:05 -3027.357532 2.1430 BFGS: 1829 17:37:06 -3026.692038 2.1396 BFGS: 1830 17:37:07 -3026.026855 2.1363 BFGS: 1831 17:37:08 -3025.361994 2.1330 BFGS: 1832 17:37:09 -3024.697294 2.1297 BFGS: 1833 17:37:09 -3024.032600 2.1264 BFGS: 1834 17:37:10 -3023.368504 2.1231 BFGS: 1835 17:37:11 -3022.705155 2.1198 BFGS: 1836 17:37:12 -3022.041352 2.1165 BFGS: 1837 17:37:12 -3021.383554 2.1130 BFGS: 1838 17:37:13 -3020.720723 2.1097 BFGS: 1839 17:37:14 -3020.058171 2.1064 BFGS: 1840 17:37:14 -3019.395886 2.1031 BFGS: 1841 17:37:15 -3018.733592 2.0998 BFGS: 1842 17:37:16 -3018.071754 2.0966 BFGS: 1843 17:37:16 -3017.410516 2.0933 BFGS: 1844 17:37:17 -3016.749382 2.0900 BFGS: 1845 17:37:18 -3016.088196 2.0868 BFGS: 1846 17:37:19 -3015.427563 2.0835 BFGS: 1847 17:37:19 -3014.767264 2.0803 BFGS: 1848 17:37:20 -3014.107462 2.0770 BFGS: 1849 17:37:21 -3013.447558 2.0738 BFGS: 1850 17:37:22 -3012.787850 2.0705 BFGS: 1851 17:37:23 -3012.128730 2.0673 BFGS: 1852 17:37:24 -3011.470162 2.0640 BFGS: 1853 17:37:24 -3010.811309 2.0608 BFGS: 1854 17:37:25 -3010.155699 2.0575 BFGS: 1855 17:37:26 -3009.497801 2.0543 BFGS: 1856 17:37:26 -3008.840152 2.0511 BFGS: 1857 17:37:27 -3008.182669 2.0479 BFGS: 1858 17:37:28 -3007.525407 2.0446 BFGS: 1859 17:37:29 -3006.868405 2.0414 BFGS: 1860 17:37:29 -3006.212000 2.0382 BFGS: 1861 17:37:30 -3005.555823 2.0351 BFGS: 1862 17:37:30 -3004.899427 2.0319 BFGS: 1863 17:37:31 -3004.243770 2.0287 BFGS: 1864 17:37:32 -3003.588376 2.0255 BFGS: 1865 17:37:33 -3002.933385 2.0223 BFGS: 1866 17:37:34 -3002.278342 2.0191 BFGS: 1867 17:37:35 -3001.623541 2.0160 BFGS: 1868 17:37:35 -3000.969374 2.0128 BFGS: 1869 17:37:36 -3000.315605 2.0096 BFGS: 1870 17:37:37 -2999.661552 2.0065 BFGS: 1871 17:37:37 -2999.008024 2.0033 BFGS: 1872 17:37:38 -2998.354982 2.0002 BFGS: 1873 17:37:39 -2997.702243 1.9970 BFGS: 1874 17:37:40 -2997.049640 1.9939 BFGS: 1875 17:37:41 -2996.397103 1.9908 BFGS: 1876 17:37:41 -2995.745102 1.9876 BFGS: 1877 17:37:42 -2995.093528 1.9845 BFGS: 1878 17:37:42 -2994.441972 1.9814 BFGS: 1879 17:37:43 -2993.790669 1.9783 BFGS: 1880 17:37:44 -2993.139818 1.9751 BFGS: 1881 17:37:44 -2992.489231 1.9720 BFGS: 1882 17:37:45 -2991.839094 1.9689 BFGS: 1883 17:37:46 -2991.191767 1.9657 BFGS: 1884 17:37:47 -2990.541874 1.9626 BFGS: 1885 17:37:48 -2989.892484 1.9595 BFGS: 1886 17:37:49 -2989.243570 1.9564 BFGS: 1887 17:37:50 -2988.594326 1.9533 BFGS: 1888 17:37:50 -2987.945548 1.9503 BFGS: 1889 17:37:51 -2987.297272 1.9472 BFGS: 1890 17:37:51 -2986.649399 1.9441 BFGS: 1891 17:37:52 -2986.001362 1.9410 BFGS: 1892 17:37:53 -2985.353759 1.9380 BFGS: 1893 17:37:54 -2984.706607 1.9349 BFGS: 1894 17:37:55 -2984.059808 1.9318 BFGS: 1895 17:37:56 -2983.413057 1.9288 BFGS: 1896 17:37:56 -2982.766504 1.9257 BFGS: 1897 17:37:58 -2982.120433 1.9227 BFGS: 1898 17:37:59 -2981.474685 1.9196 BFGS: 1899 17:38:00 -2980.830302 1.7400 BFGS: 1900 17:38:01 -2980.184973 1.7371 BFGS: 1901 17:38:02 -2979.539923 1.7343 BFGS: 1902 17:38:03 -2978.895322 1.7314 BFGS: 1903 17:38:04 -2978.251069 1.7286 BFGS: 1904 17:38:04 -2977.606627 1.7258 BFGS: 1905 17:38:05 -2976.962801 1.7229 BFGS: 1906 17:38:06 -2976.319321 1.7201 BFGS: 1907 17:38:07 -2975.676138 1.7173 BFGS: 1908 17:38:08 -2975.031509 1.8894 BFGS: 1909 17:38:09 -2974.390105 1.7116 BFGS: 1910 17:38:10 -2973.746266 1.8834 BFGS: 1911 17:38:11 -2973.105797 1.7060 BFGS: 1912 17:38:12 -2972.463652 1.7032 BFGS: 1913 17:38:13 -2971.820426 1.8744 BFGS: 1914 17:38:14 -2971.180673 1.6976 BFGS: 1915 17:38:15 -2970.539714 1.6948 BFGS: 1916 17:38:15 -2969.897130 1.8655 BFGS: 1917 17:38:16 -2969.256556 1.8625 BFGS: 1918 17:38:17 -2968.617933 1.6864 BFGS: 1919 17:38:17 -2967.978130 1.6836 BFGS: 1920 17:38:18 -2967.338452 1.6809 BFGS: 1921 17:38:19 -2966.698871 1.6781 BFGS: 1922 17:38:20 -2966.059682 1.6753 BFGS: 1923 17:38:21 -2965.421042 1.6725 BFGS: 1924 17:38:22 -2964.780575 1.8418 BFGS: 1925 17:38:23 -2964.143928 1.6670 BFGS: 1926 17:38:23 -2963.505905 1.6642 BFGS: 1927 17:38:24 -2962.868241 1.6615 BFGS: 1928 17:38:26 -2962.230832 1.6587 BFGS: 1929 17:38:26 -2961.591371 1.8272 BFGS: 1930 17:38:27 -2960.956420 1.6532 BFGS: 1931 17:38:28 -2960.319936 1.6505 BFGS: 1932 17:38:29 -2959.683595 1.6477 BFGS: 1933 17:38:29 -2959.047329 1.6450 BFGS: 1934 17:38:30 -2958.411433 1.6423 BFGS: 1935 17:38:30 -2957.775833 1.6396 BFGS: 1936 17:38:30 -2957.138676 1.8068 BFGS: 1937 17:38:30 -2956.503349 1.8039 BFGS: 1938 17:38:30 -2955.870704 1.6314 BFGS: 1939 17:38:30 -2955.236332 1.6287 BFGS: 1940 17:38:30 -2954.599991 1.7952 BFGS: 1941 17:38:31 -2953.968171 1.6232 BFGS: 1942 17:38:31 -2953.334458 1.6205 BFGS: 1943 17:38:31 -2952.698625 1.7866 BFGS: 1944 17:38:31 -2952.068093 1.6151 BFGS: 1945 17:38:31 -2951.435144 1.6124 BFGS: 1946 17:38:31 -2950.802421 1.6097 BFGS: 1947 17:38:31 -2950.170148 1.6071 BFGS: 1948 17:38:31 -2949.538246 1.6044 BFGS: 1949 17:38:32 -2948.906472 1.6017 BFGS: 1950 17:38:32 -2948.272364 1.7666 BFGS: 1951 17:38:32 -2947.643590 1.5963 BFGS: 1952 17:38:32 -2947.012778 1.5937 BFGS: 1953 17:38:32 -2946.382186 1.5910 BFGS: 1954 17:38:32 -2945.751573 1.5883 BFGS: 1955 17:38:32 -2945.121320 1.5857 BFGS: 1956 17:38:33 -2944.491596 1.5830 BFGS: 1957 17:38:33 -2943.862085 1.5804 BFGS: 1958 17:38:33 -2943.232575 1.5777 BFGS: 1959 17:38:33 -2942.603449 1.5751 BFGS: 1960 17:38:33 -2941.974724 1.5724 BFGS: 1961 17:38:33 -2941.346431 1.5698 BFGS: 1962 17:38:33 -2940.717890 1.5671 BFGS: 1963 17:38:34 -2940.089839 1.5645 BFGS: 1964 17:38:34 -2939.462323 1.5619 BFGS: 1965 17:38:34 -2938.834896 1.5592 BFGS: 1966 17:38:34 -2938.207523 1.5566 BFGS: 1967 17:38:34 -2937.580622 1.5540 BFGS: 1968 17:38:34 -2936.953915 1.5514 BFGS: 1969 17:38:35 -2936.324854 1.7131 BFGS: 1970 17:38:35 -2935.701499 1.5461 BFGS: 1971 17:38:35 -2935.075533 1.5435 BFGS: 1972 17:38:35 -2934.450045 1.5409 BFGS: 1973 17:38:35 -2933.824854 1.5383 BFGS: 1974 17:38:36 -2933.199714 1.5357 BFGS: 1975 17:38:36 -2932.574832 1.5331 BFGS: 1976 17:38:36 -2931.950249 1.5305 BFGS: 1977 17:38:36 -2931.326291 1.5279 BFGS: 1978 17:38:36 -2930.699009 1.6883 BFGS: 1979 17:38:36 -2930.078305 1.5227 BFGS: 1980 17:38:36 -2929.454921 1.5202 BFGS: 1981 17:38:37 -2928.831851 1.5176 BFGS: 1982 17:38:37 -2928.208928 1.5150 BFGS: 1983 17:38:37 -2927.586172 1.5124 BFGS: 1984 17:38:38 -2926.963697 1.5099 BFGS: 1985 17:38:38 -2926.341710 1.5073 BFGS: 1986 17:38:39 -2925.719881 1.5047 BFGS: 1987 17:38:39 -2925.098121 1.5022 BFGS: 1988 17:38:40 -2924.476745 1.4996 BFGS: 1989 17:38:41 -2923.855828 1.4971 BFGS: 1990 17:38:41 -2923.235083 1.4945 BFGS: 1991 17:38:43 -2922.614367 1.4920 BFGS: 1992 17:38:44 -2921.994007 1.4894 BFGS: 1993 17:38:44 -2921.374097 1.4869 BFGS: 1994 17:38:45 -2920.754445 1.4844 BFGS: 1995 17:38:46 -2920.134781 1.4818 BFGS: 1996 17:38:47 -2919.515505 1.4793 BFGS: 1997 17:38:47 -2918.896704 1.4768 BFGS: 1998 17:38:48 -2918.278081 1.4742 BFGS: 1999 17:38:49 -2917.661795 1.4716 BFGS: 2000 17:38:50 -2917.043570 1.4691 BFGS: 2001 17:38:51 -2916.425649 1.4666 BFGS: 2002 17:38:51 -2915.805316 1.6232 BFGS: 2003 17:38:52 -2915.190564 1.4616 BFGS: 2004 17:38:53 -2914.573375 1.4591 BFGS: 2005 17:38:53 -2913.956565 1.4566 BFGS: 2006 17:38:54 -2913.340123 1.4541 BFGS: 2007 17:38:55 -2912.723653 1.4516 BFGS: 2008 17:38:55 -2912.107412 1.4491 BFGS: 2009 17:38:56 -2911.491617 1.4466 BFGS: 2010 17:38:56 -2910.876314 1.4441 BFGS: 2011 17:38:57 -2910.260740 1.4416 BFGS: 2012 17:38:58 -2909.645581 1.4392 BFGS: 2013 17:38:58 -2909.030867 1.4367 BFGS: 2014 17:38:59 -2908.416511 1.4342 BFGS: 2015 17:39:00 -2907.799017 1.5889 BFGS: 2016 17:39:00 -2907.187976 1.4293 BFGS: 2017 17:39:01 -2906.571083 1.5837 BFGS: 2018 17:39:02 -2905.960920 1.4243 BFGS: 2019 17:39:03 -2905.344411 1.5784 BFGS: 2020 17:39:04 -2904.734530 1.4194 BFGS: 2021 17:39:05 -2904.121735 1.4170 BFGS: 2022 17:39:06 -2903.509495 1.4145 BFGS: 2023 17:39:06 -2902.893978 1.5680 BFGS: 2024 17:39:07 -2902.285100 1.4096 BFGS: 2025 17:39:08 -2901.673492 1.4072 BFGS: 2026 17:39:09 -2901.062167 1.4047 BFGS: 2027 17:39:10 -2900.450983 1.4023 BFGS: 2028 17:39:11 -2899.839972 1.3999 BFGS: 2029 17:39:11 -2899.229257 1.3975 BFGS: 2030 17:39:12 -2898.619101 1.3950 BFGS: 2031 17:39:13 -2898.008909 1.3926 BFGS: 2032 17:39:14 -2897.398791 1.3902 BFGS: 2033 17:39:15 -2896.789257 1.3878 BFGS: 2034 17:39:15 -2896.179954 1.3853 BFGS: 2035 17:39:16 -2895.571570 1.4253 BFGS: 2036 17:39:17 -2894.962556 1.4228 BFGS: 2037 17:39:17 -2894.353862 1.4202 BFGS: 2038 17:39:18 -2893.745724 1.4177 BFGS: 2039 17:39:19 -2893.137624 1.4152 BFGS: 2040 17:39:20 -2892.529607 1.4126 BFGS: 2041 17:39:20 -2891.922013 1.4101 BFGS: 2042 17:39:21 -2891.314784 1.4076 BFGS: 2043 17:39:22 -2890.707841 1.4051 BFGS: 2044 17:39:23 -2890.100836 1.4026 BFGS: 2045 17:39:23 -2889.494166 1.4001 BFGS: 2046 17:39:24 -2888.888034 1.3976 BFGS: 2047 17:39:26 -2888.282120 1.3951 BFGS: 2048 17:39:27 -2887.676059 1.3926 BFGS: 2049 17:39:28 -2887.070528 1.3901 BFGS: 2050 17:39:28 -2886.465359 1.3876 BFGS: 2051 17:39:29 -2885.860354 1.3851 BFGS: 2052 17:39:29 -2885.255452 1.3826 BFGS: 2053 17:39:31 -2884.650833 1.3801 BFGS: 2054 17:39:31 -2884.046631 1.3776 BFGS: 2055 17:39:32 -2883.442842 1.3752 BFGS: 2056 17:39:33 -2882.838795 1.3727 BFGS: 2057 17:39:33 -2882.235264 1.3702 BFGS: 2058 17:39:34 -2881.632053 1.3678 BFGS: 2059 17:39:35 -2881.024521 1.4768 BFGS: 2060 17:39:36 -2880.426264 1.3628 BFGS: 2061 17:39:37 -2879.823595 1.3604 BFGS: 2062 17:39:38 -2879.216810 1.4694 BFGS: 2063 17:39:38 -2878.619755 1.3555 BFGS: 2064 17:39:39 -2878.017619 1.3530 BFGS: 2065 17:39:40 -2877.416195 1.3506 BFGS: 2066 17:39:41 -2876.814976 1.3481 BFGS: 2067 17:39:42 -2876.214132 1.3457 BFGS: 2068 17:39:43 -2875.613311 1.3433 BFGS: 2069 17:39:44 -2875.012612 1.3408 BFGS: 2070 17:39:44 -2874.412458 1.3384 BFGS: 2071 17:39:45 -2873.812719 1.3360 BFGS: 2072 17:39:46 -2873.207808 1.4448 BFGS: 2073 17:39:46 -2872.613201 1.3311 BFGS: 2074 17:39:47 -2872.013959 1.3287 BFGS: 2075 17:39:48 -2871.415170 1.3263 BFGS: 2076 17:39:49 -2870.816315 1.3239 BFGS: 2077 17:39:50 -2870.212718 1.4327 BFGS: 2078 17:39:51 -2869.619487 1.3191 BFGS: 2079 17:39:51 -2869.021772 1.3167 BFGS: 2080 17:39:51 -2868.423703 1.3143 BFGS: 2081 17:39:51 -2867.826181 1.3119 BFGS: 2082 17:39:51 -2867.228975 1.3095 BFGS: 2083 17:39:52 -2866.632173 1.3071 BFGS: 2084 17:39:52 -2866.035338 1.3047 BFGS: 2085 17:39:52 -2865.438674 1.3024 BFGS: 2086 17:39:52 -2864.842490 1.3000 BFGS: 2087 17:39:53 -2864.246725 1.2976 BFGS: 2088 17:39:54 -2863.650709 1.2952 BFGS: 2089 17:39:54 -2863.055184 1.2929 BFGS: 2090 17:39:55 -2862.459936 1.2905 BFGS: 2091 17:39:56 -2861.865061 1.2881 BFGS: 2092 17:39:57 -2861.270287 1.2858 BFGS: 2093 17:39:58 -2860.675543 1.2834 BFGS: 2094 17:39:59 -2860.081313 1.2810 BFGS: 2095 17:40:00 -2859.493132 1.2785 BFGS: 2096 17:40:01 -2858.899047 1.2762 BFGS: 2097 17:40:01 -2858.305486 1.2738 BFGS: 2098 17:40:02 -2857.712245 1.2715 BFGS: 2099 17:40:03 -2857.119275 1.2691 BFGS: 2100 17:40:03 -2856.526475 1.2668 BFGS: 2101 17:40:04 -2855.933691 1.2645 BFGS: 2102 17:40:05 -2855.341441 1.2621 BFGS: 2103 17:40:05 -2854.749574 1.2598 BFGS: 2104 17:40:06 -2854.157485 1.2575 BFGS: 2105 17:40:07 -2853.565983 1.2552 BFGS: 2106 17:40:08 -2852.970594 1.3635 BFGS: 2107 17:40:08 -2852.383607 1.2505 BFGS: 2108 17:40:09 -2851.792786 1.2482 BFGS: 2109 17:40:09 -2851.201940 1.2459 BFGS: 2110 17:40:10 -2850.611700 1.2436 BFGS: 2111 17:40:11 -2850.017745 1.3519 BFGS: 2112 17:40:12 -2849.431673 1.2390 BFGS: 2113 17:40:12 -2848.842072 1.2367 BFGS: 2114 17:40:13 -2848.252634 1.2344 BFGS: 2115 17:40:14 -2847.663663 1.2321 BFGS: 2116 17:40:14 -2847.074738 1.2298 BFGS: 2117 17:40:15 -2846.485875 1.2275 BFGS: 2118 17:40:16 -2845.897618 1.2252 BFGS: 2119 17:40:17 -2845.309583 1.2230 BFGS: 2120 17:40:18 -2844.721493 1.2207 BFGS: 2121 17:40:19 -2844.133849 1.2184 BFGS: 2122 17:40:19 -2843.542105 1.3265 BFGS: 2123 17:40:20 -2842.955044 1.3242 BFGS: 2124 17:40:21 -2842.372350 1.2116 BFGS: 2125 17:40:22 -2841.781139 1.3197 BFGS: 2126 17:40:23 -2841.199053 1.2071 BFGS: 2127 17:40:23 -2840.612991 1.2048 BFGS: 2128 17:40:24 -2840.026870 1.2026 BFGS: 2129 17:40:25 -2839.441107 1.2003 BFGS: 2130 17:40:25 -2838.851222 1.3083 BFGS: 2131 17:40:26 -2838.270547 1.1958 BFGS: 2132 17:40:27 -2837.684656 1.3037 BFGS: 2133 17:40:28 -2837.103349 1.1912 BFGS: 2134 17:40:28 -2836.518948 1.1890 BFGS: 2135 17:40:29 -2835.930989 1.2969 BFGS: 2136 17:40:30 -2835.346754 1.2947 BFGS: 2137 17:40:31 -2834.766727 1.1823 BFGS: 2138 17:40:31 -2834.179274 1.2902 BFGS: 2139 17:40:32 -2833.599909 1.1778 BFGS: 2140 17:40:33 -2833.016776 1.1756 BFGS: 2141 17:40:33 -2832.433712 1.1734 BFGS: 2142 17:40:34 -2831.847357 1.2812 BFGS: 2143 17:40:35 -2831.268950 1.1690 BFGS: 2144 17:40:35 -2830.686673 1.1668 BFGS: 2145 17:40:36 -2830.104824 1.1646 BFGS: 2146 17:40:36 -2829.523083 1.1624 BFGS: 2147 17:40:37 -2828.937927 1.2701 BFGS: 2148 17:40:37 -2828.360559 1.1580 BFGS: 2149 17:40:38 -2827.779469 1.1558 BFGS: 2150 17:40:38 -2827.198950 1.1536 BFGS: 2151 17:40:39 -2826.618554 1.1514 BFGS: 2152 17:40:39 -2826.038201 1.1492 BFGS: 2153 17:40:40 -2825.458233 1.1470 BFGS: 2154 17:40:41 -2824.878410 1.1448 BFGS: 2155 17:40:41 -2824.299150 1.1426 BFGS: 2156 17:40:42 -2823.719683 1.1405 BFGS: 2157 17:40:43 -2823.140591 1.1383 BFGS: 2158 17:40:43 -2822.561886 1.1361 BFGS: 2159 17:40:44 -2821.983411 1.1340 BFGS: 2160 17:40:45 -2821.405029 1.1318 BFGS: 2161 17:40:45 -2820.826870 1.1296 BFGS: 2162 17:40:46 -2820.249001 1.1275 BFGS: 2163 17:40:47 -2819.671635 1.1253 BFGS: 2164 17:40:48 -2819.094023 1.1232 BFGS: 2165 17:40:49 -2818.516857 1.1210 BFGS: 2166 17:40:49 -2817.940068 1.1189 BFGS: 2167 17:40:50 -2817.363500 1.1167 BFGS: 2168 17:40:51 -2816.786900 1.1146 BFGS: 2169 17:40:52 -2816.210721 1.1124 BFGS: 2170 17:40:52 -2815.634749 1.1103 BFGS: 2171 17:40:53 -2815.059196 1.1082 BFGS: 2172 17:40:54 -2814.483526 1.1060 BFGS: 2173 17:40:54 -2813.908227 1.1039 BFGS: 2174 17:40:55 -2813.333287 1.1018 BFGS: 2175 17:40:56 -2812.758602 1.0996 BFGS: 2176 17:40:56 -2812.183912 1.0975 BFGS: 2177 17:40:57 -2811.609585 1.0954 BFGS: 2178 17:40:58 -2811.035553 1.0933 BFGS: 2179 17:40:58 -2810.461919 1.0912 BFGS: 2180 17:40:59 -2809.888054 1.0891 BFGS: 2181 17:41:00 -2809.314633 1.0869 BFGS: 2182 17:41:01 -2808.741637 1.0848 BFGS: 2183 17:41:01 -2808.168734 1.0827 BFGS: 2184 17:41:02 -2807.595988 1.0806 BFGS: 2185 17:41:03 -2807.023496 1.0785 BFGS: 2186 17:41:03 -2806.451371 1.0764 BFGS: 2187 17:41:04 -2805.879593 1.0743 BFGS: 2188 17:41:04 -2805.307615 1.0723 BFGS: 2189 17:41:05 -2804.736116 1.0702 BFGS: 2190 17:41:06 -2804.164922 1.0681 BFGS: 2191 17:41:06 -2803.593927 1.0660 BFGS: 2192 17:41:07 -2803.023070 1.0639 BFGS: 2193 17:41:08 -2802.452385 1.0618 BFGS: 2194 17:41:08 -2801.882142 1.0598 BFGS: 2195 17:41:09 -2801.312119 1.0577 BFGS: 2196 17:41:10 -2800.742085 1.0556 BFGS: 2197 17:41:11 -2800.172439 1.0536 BFGS: 2198 17:41:11 -2799.603126 1.0515 BFGS: 2199 17:41:12 -2799.033996 1.0494 BFGS: 2200 17:41:13 -2798.464957 1.0474 BFGS: 2201 17:41:13 -2797.896195 1.0453 BFGS: 2202 17:41:14 -2797.327837 1.0433 BFGS: 2203 17:41:15 -2796.759598 1.0412 BFGS: 2204 17:41:15 -2796.191449 1.0392 BFGS: 2205 17:41:16 -2795.623617 1.0371 BFGS: 2206 17:41:16 -2795.056127 1.0351 BFGS: 2207 17:41:17 -2794.488806 1.0330 BFGS: 2208 17:41:18 -2793.921662 1.0310 BFGS: 2209 17:41:18 -2793.354779 1.0290 BFGS: 2210 17:41:19 -2792.788224 1.0269 BFGS: 2211 17:41:20 -2792.221830 1.0249 BFGS: 2212 17:41:20 -2791.655508 1.0229 BFGS: 2213 17:41:21 -2791.089593 1.0209 BFGS: 2214 17:41:22 -2790.524018 1.0188 BFGS: 2215 17:41:22 -2789.958402 1.0168 BFGS: 2216 17:41:23 -2789.393114 1.0148 BFGS: 2217 17:41:24 -2788.828049 1.0128 BFGS: 2218 17:41:24 -2788.263396 1.0108 BFGS: 2219 17:41:25 -2787.698765 1.0088 BFGS: 2220 17:41:26 -2787.134283 1.0067 BFGS: 2221 17:41:26 -2786.570253 1.0047 BFGS: 2222 17:41:27 -2786.006451 1.0027 BFGS: 2223 17:41:28 -2785.442696 1.0007 BFGS: 2224 17:41:28 -2784.879210 0.9987 BFGS: 2225 17:41:29 -2784.315969 0.9967 BFGS: 2226 17:41:30 -2783.753207 0.9948 BFGS: 2227 17:41:31 -2783.190296 0.9928 BFGS: 2228 17:41:31 -2782.627723 0.9908 BFGS: 2229 17:41:32 -2782.065533 0.9888 BFGS: 2230 17:41:33 -2781.503577 0.9868 BFGS: 2231 17:41:34 -2780.941619 0.9848 BFGS: 2232 17:41:34 -2780.379917 0.9829 BFGS: 2233 17:41:35 -2779.818594 0.9809 BFGS: 2234 17:41:36 -2779.257612 0.9789 BFGS: 2235 17:41:37 -2778.696448 0.9769 BFGS: 2236 17:41:38 -2778.135717 0.9750 BFGS: 2237 17:41:38 -2777.575317 0.9730 BFGS: 2238 17:41:39 -2777.015137 0.9710 BFGS: 2239 17:41:40 -2776.455002 0.9691 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BFGS: 9965 18:23:47 -2482.094252 0.0000 BFGS: 9966 18:23:47 -2482.094249 0.0000 BFGS: 9967 18:23:47 -2482.094253 0.0000 BFGS: 9968 18:23:47 -2482.094252 0.0000 BFGS: 9969 18:23:47 -2482.094249 0.0000 BFGS: 9970 18:23:47 -2482.094253 0.0000 BFGS: 9971 18:23:47 -2482.094252 0.0000 BFGS: 9972 18:23:47 -2482.094252 0.0000 BFGS: 9973 18:23:48 -2482.094250 0.0000 BFGS: 9974 18:23:48 -2482.094252 0.0000 BFGS: 9975 18:23:48 -2482.094253 0.0000 BFGS: 9976 18:23:48 -2482.094249 0.0000 BFGS: 9977 18:23:48 -2482.094251 0.0000 BFGS: 9978 18:23:48 -2482.094253 0.0000 BFGS: 9979 18:23:48 -2482.094249 0.0000 BFGS: 9980 18:23:48 -2482.094253 0.0000 BFGS: 9981 18:23:48 -2482.094249 0.0000 BFGS: 9982 18:23:49 -2482.094251 0.0000 BFGS: 9983 18:23:49 -2482.094253 0.0000 BFGS: 9984 18:23:49 -2482.094252 0.0000 BFGS: 9985 18:23:49 -2482.094249 0.0000 BFGS: 9986 18:23:49 -2482.094253 0.0000 BFGS: 9987 18:23:49 -2482.094252 0.0000 BFGS: 9988 18:23:49 -2482.094254 0.0000 BFGS: 9989 18:23:49 -2482.094250 0.0000 BFGS: 9990 18:23:50 -2482.094252 0.0000 BFGS: 9991 18:23:50 -2482.094253 0.0000 BFGS: 9992 18:23:50 -2482.094249 0.0000 BFGS: 9993 18:23:50 -2482.094254 0.0000 BFGS: 9994 18:23:50 -2482.094249 0.0000 BFGS: 9995 18:23:50 -2482.094251 0.0000 BFGS: 9996 18:23:50 -2482.094253 0.0000 BFGS: 9997 18:23:50 -2482.094249 0.0000 BFGS: 9998 18:23:50 -2482.094253 0.0000 BFGS: 9999 18:23:51 -2482.094252 0.0000 BFGS: 10000 18:23:51 -2482.094252 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.047376277904044e-08 eV/Angstrom Maximum stress component: 7.325071983593208e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.94482122e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.16306289e-01 9.16306289e-01 9.16306289e-01] [8.36937105e-02 5.83693711e-01 4.16306289e-01] [5.83693711e-01 4.16306289e-01 8.36937105e-02] [4.16306289e-01 8.36937105e-02 5.83693711e-01] [6.66306289e-01 1.66306289e-01 8.33693711e-01] [3.33693711e-01 3.33693711e-01 3.33693711e-01] [1.66306289e-01 8.33693711e-01 6.66306289e-01] [8.33693711e-01 6.66306289e-01 1.66306289e-01] [1.66306289e-01 6.66306289e-01 8.33693711e-01] [6.66306289e-01 8.33693711e-01 1.66306289e-01] [8.33693711e-01 1.66306289e-01 6.66306289e-01] [5.83693711e-01 8.36937105e-02 4.16306289e-01] [8.36937105e-02 4.16306289e-01 5.83693711e-01] [4.16306289e-01 5.83693711e-01 8.36937105e-02] [9.16306289e-01 4.16306289e-01 4.16306289e-01] [8.36937105e-02 8.36937105e-02 9.16306289e-01] [5.83693711e-01 9.16306289e-01 5.83693711e-01] [6.66306289e-01 6.66306289e-01 3.33693711e-01] [3.33693711e-01 8.33693711e-01 8.33693711e-01] [1.66306289e-01 3.33693711e-01 1.66306289e-01] [1.66306289e-01 1.66306289e-01 3.33693711e-01] [6.66306289e-01 3.33693711e-01 6.66306289e-01] [5.83693711e-01 5.83693711e-01 9.16306289e-01] [8.36937105e-02 9.16306289e-01 8.36937105e-02] [4.16306289e-01 9.16306289e-01 4.16306289e-01] [9.16306289e-01 8.36937105e-02 8.36937105e-02] [8.33693711e-01 3.33693711e-01 8.33693711e-01] [3.33693711e-01 6.66306289e-01 6.66306289e-01] [3.33693711e-01 1.66306289e-01 1.66306289e-01] [9.16306289e-01 5.83693711e-01 5.83693711e-01] [4.16306289e-01 4.16306289e-01 9.16306289e-01] [8.33693711e-01 8.33693711e-01 3.33693711e-01] [4.49167282e-01 4.49167282e-01 3.04763134e-01] [5.50832718e-01 5.08327185e-02 8.04763134e-01] [5.08327185e-02 9.49167282e-01 6.95236866e-01] [9.49167282e-01 5.50832718e-01 1.95236866e-01] [3.04763134e-01 4.49167282e-01 4.49167282e-01] [8.04763134e-01 5.50832718e-01 5.08327185e-02] [6.95236866e-01 5.08327185e-02 9.49167282e-01] [1.95236866e-01 9.49167282e-01 5.50832718e-01] [4.49167282e-01 3.04763134e-01 4.49167282e-01] [5.08327185e-02 8.04763134e-01 5.50832718e-01] [9.49167282e-01 6.95236866e-01 5.08327185e-02] [5.50832718e-01 1.95236866e-01 9.49167282e-01] [1.99167282e-01 6.99167282e-01 4.45236866e-01] [8.00832718e-01 8.00832718e-01 9.45236866e-01] [6.99167282e-01 3.00832718e-01 5.47631340e-02] [3.00832718e-01 1.99167282e-01 5.54763134e-01] [1.99167282e-01 5.54763134e-01 3.00832718e-01] [3.00832718e-01 5.47631340e-02 6.99167282e-01] [8.00832718e-01 9.45236866e-01 8.00832718e-01] [6.99167282e-01 4.45236866e-01 1.99167282e-01] [5.47631340e-02 6.99167282e-01 3.00832718e-01] [5.54763134e-01 3.00832718e-01 1.99167282e-01] [4.45236866e-01 1.99167282e-01 6.99167282e-01] [9.45236866e-01 8.00832718e-01 8.00832718e-01] [6.99167282e-01 1.99167282e-01 4.45236866e-01] [1.99167282e-01 3.00832718e-01 5.54763134e-01] [3.00832718e-01 6.99167282e-01 5.47631340e-02] [4.45236866e-01 6.99167282e-01 1.99167282e-01] [5.54763134e-01 1.99167282e-01 3.00832718e-01] [5.47631340e-02 3.00832718e-01 6.99167282e-01] [1.99167282e-01 4.45236866e-01 6.99167282e-01] [3.00832718e-01 5.54763134e-01 1.99167282e-01] [6.99167282e-01 5.47631340e-02 3.00832718e-01] [5.08327185e-02 5.50832718e-01 8.04763134e-01] [5.50832718e-01 9.49167282e-01 1.95236866e-01] [9.49167282e-01 5.08327185e-02 6.95236866e-01] [5.08327185e-02 6.95236866e-01 9.49167282e-01] [9.49167282e-01 1.95236866e-01 5.50832718e-01] [5.50832718e-01 8.04763134e-01 5.08327185e-02] [1.95236866e-01 5.50832718e-01 9.49167282e-01] [6.95236866e-01 9.49167282e-01 5.08327185e-02] [8.04763134e-01 5.08327185e-02 5.50832718e-01] [4.49167282e-01 9.49167282e-01 8.04763134e-01] [5.50832718e-01 5.50832718e-01 3.04763134e-01] [5.08327185e-02 4.49167282e-01 1.95236866e-01] [3.04763134e-01 9.49167282e-01 9.49167282e-01] [6.95236866e-01 5.50832718e-01 4.49167282e-01] [1.95236866e-01 4.49167282e-01 5.08327185e-02] [4.49167282e-01 8.04763134e-01 9.49167282e-01] [5.08327185e-02 3.04763134e-01 5.08327185e-02] [5.50832718e-01 6.95236866e-01 4.49167282e-01] [1.99167282e-01 1.99167282e-01 9.45236866e-01] [8.00832718e-01 3.00832718e-01 4.45236866e-01] [6.99167282e-01 8.00832718e-01 5.54763134e-01] [1.99167282e-01 5.47631340e-02 8.00832718e-01] [8.00832718e-01 4.45236866e-01 3.00832718e-01] [6.99167282e-01 9.45236866e-01 6.99167282e-01] [5.47631340e-02 1.99167282e-01 8.00832718e-01] [5.54763134e-01 8.00832718e-01 6.99167282e-01] [9.45236866e-01 3.00832718e-01 3.00832718e-01] [6.99167282e-01 6.99167282e-01 9.45236866e-01] [1.99167282e-01 8.00832718e-01 5.47631340e-02] [5.54763134e-01 6.99167282e-01 8.00832718e-01] [5.47631340e-02 8.00832718e-01 1.99167282e-01] [1.99167282e-01 9.45236866e-01 1.99167282e-01] [6.99167282e-01 5.54763134e-01 8.00832718e-01] [5.08327185e-02 5.08327185e-02 3.04763134e-01] [5.50832718e-01 4.49167282e-01 6.95236866e-01] [5.08327185e-02 1.95236866e-01 4.49167282e-01] [5.50832718e-01 3.04763134e-01 5.50832718e-01] [1.95236866e-01 5.08327185e-02 4.49167282e-01] [6.95236866e-01 4.49167282e-01 5.50832718e-01] [9.49167282e-01 4.49167282e-01 8.04763134e-01] [4.49167282e-01 5.50832718e-01 6.95236866e-01] [8.04763134e-01 4.49167282e-01 9.49167282e-01] [3.04763134e-01 5.50832718e-01 5.50832718e-01] [9.49167282e-01 3.04763134e-01 9.49167282e-01] [4.49167282e-01 6.95236866e-01 5.50832718e-01] [3.00832718e-01 8.00832718e-01 4.45236866e-01] [8.00832718e-01 1.99167282e-01 5.47631340e-02] [8.00832718e-01 5.47631340e-02 1.99167282e-01] [3.00832718e-01 9.45236866e-01 3.00832718e-01] [9.45236866e-01 1.99167282e-01 1.99167282e-01] [4.45236866e-01 8.00832718e-01 3.00832718e-01] [8.00832718e-01 6.99167282e-01 5.54763134e-01] [9.45236866e-01 6.99167282e-01 6.99167282e-01] [8.00832718e-01 5.54763134e-01 6.99167282e-01] [4.49167282e-01 5.08327185e-02 1.95236866e-01] [4.49167282e-01 1.95236866e-01 5.08327185e-02] [3.04763134e-01 5.08327185e-02 5.08327185e-02] [9.49167282e-01 9.49167282e-01 3.04763134e-01] [8.04763134e-01 9.49167282e-01 4.49167282e-01] [9.49167282e-01 8.04763134e-01 4.49167282e-01] [3.00832718e-01 3.00832718e-01 9.45236866e-01] [3.00832718e-01 4.45236866e-01 8.00832718e-01] [4.45236866e-01 3.00832718e-01 8.00832718e-01]] cellpar = Cell([[30.052038843356442, -4.133696709055764e-32, 7.029894741677816e-32], [2.442432264236312e-31, 30.052038843356442, 2.060929279991807e-17], [-6.951032140573418e-32, 2.0609292799917846e-17, 30.052038843356442]]) forces = [[-1.97557321e-30 -1.86288041e-48 -2.71641317e-30] [-1.23473326e-31 -1.28412259e-29 -6.05019297e-30] [-1.03717594e-29 -6.54408627e-30 -7.40839955e-31] [ 9.87786607e-31 1.35820658e-30 -5.43282634e-30] [ 5.92671964e-30 -3.95114643e-30 8.89007946e-30] [ 3.39566428e-63 -9.87786607e-31 -4.93893303e-30] [ 2.71641317e-30 2.22251987e-30 4.93893303e-30] [-3.95114643e-30 7.90229286e-30 -6.91450625e-30] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [-3.21873439e-10 3.21873439e-10 3.21873439e-10] [-3.21873439e-10 -3.21873439e-10 -3.21873439e-10] [ 3.21873439e-10 3.21873439e-10 3.21873439e-10] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09] [ 6.88542314e-09 -6.88542314e-09 3.04737628e-08] [-3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [ 6.88542314e-09 3.04737628e-08 -6.88542314e-09] [-6.88542314e-09 6.88542314e-09 -3.04737628e-08] [-6.88542314e-09 -3.04737628e-08 6.88542314e-09] [ 3.04737628e-08 6.88542314e-09 6.88542314e-09] [-6.88542314e-09 -6.88542314e-09 3.04737628e-08] [ 3.04737628e-08 -6.88542314e-09 -6.88542314e-09] [-6.88542314e-09 3.04737628e-08 -6.88542314e-09] [ 6.88542314e-09 6.88542314e-09 -3.04737628e-08] [ 6.88542314e-09 -3.04737628e-08 6.88542314e-09] [-3.04737628e-08 6.88542314e-09 6.88542314e-09]] stress = [ 7.32507198e-12 7.32507198e-12 7.32507198e-12 4.79637037e-30 2.51485437e-59 -3.31790109e-60] energy per atom = -18.250693028516405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0