element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: A2B11C4_hR34_167_c_cef_be Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2942308', '5.9502827', '0.82892417', '0.90685881', '0.49927805', '0.88638797', '0.063062159', '0.2744453', '0.75555146'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'O', 'O', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0.32892417] [0. 0. 0.40685881] [0.24927805 0. 0.25 ] [0.36537585 0.42324101 0.19768631] [0. 0. 0. ] [0.63638797 0. 0.25 ]] spacegroup = 167 cell = [[6.2942, 0, 0], [-3.1471, 5.4509370965, 0], [0, 0, 37.4525]] ========================================= Step Time Energy fmax BFGS: 0 13:22:15 -684.487999 5.4103 BFGS: 1 13:22:15 -692.115846 4.7394 BFGS: 2 13:22:15 -698.966954 4.3833 BFGS: 3 13:22:15 -703.798739 2.1949 BFGS: 4 13:22:15 -707.821168 1.7409 BFGS: 5 13:22:15 -710.664475 1.3197 BFGS: 6 13:22:15 -712.706199 1.3759 BFGS: 7 13:22:16 -714.097586 1.5485 BFGS: 8 13:22:16 -714.928206 1.6397 BFGS: 9 13:22:16 -715.415015 1.6535 BFGS: 10 13:22:16 -715.807874 1.6392 BFGS: 11 13:22:17 -716.109619 1.6107 BFGS: 12 13:22:18 -716.338259 1.5762 BFGS: 13 13:22:18 -716.536360 1.5446 BFGS: 14 13:22:19 -716.722055 1.5188 BFGS: 15 13:22:20 -716.902109 1.4984 BFGS: 16 13:22:21 -717.079989 1.4828 BFGS: 17 13:22:22 -717.257711 1.4716 BFGS: 18 13:22:23 -717.436562 1.4650 BFGS: 19 13:22:23 -717.617141 1.4625 BFGS: 20 13:22:24 -717.797342 1.4613 BFGS: 21 13:22:25 -717.977366 1.4611 BFGS: 22 13:22:27 -718.157283 1.4614 BFGS: 23 13:22:28 -718.336950 1.4618 BFGS: 24 13:22:29 -718.516158 1.4619 BFGS: 25 13:22:31 -718.694812 1.4614 BFGS: 26 13:22:33 -718.872850 1.4597 BFGS: 27 13:22:34 -719.050209 1.4567 BFGS: 28 13:22:36 -719.226784 1.4519 BFGS: 29 13:22:37 -719.402493 1.4452 BFGS: 30 13:22:38 -719.577294 1.4367 BFGS: 31 13:22:39 -719.751184 1.4264 BFGS: 32 13:22:40 -719.924205 1.4144 BFGS: 33 13:22:41 -720.096426 1.4011 BFGS: 34 13:22:42 -720.267941 1.3865 BFGS: 35 13:22:44 -720.438848 1.3780 BFGS: 36 13:22:45 -720.609239 1.4007 BFGS: 37 13:22:46 -720.779193 1.4200 BFGS: 38 13:22:47 -720.948776 1.4364 BFGS: 39 13:22:49 -721.118040 1.4504 BFGS: 40 13:22:50 -721.287017 1.4625 BFGS: 41 13:22:52 -721.455717 1.4730 BFGS: 42 13:22:53 -721.624134 1.4821 BFGS: 43 13:22:54 -721.792243 1.4902 BFGS: 44 13:22:54 -721.960006 1.4973 BFGS: 45 13:22:55 -722.127372 1.5035 BFGS: 46 13:22:56 -722.294284 1.5091 BFGS: 47 13:22:56 -722.460671 1.5139 BFGS: 48 13:22:57 -722.626462 1.5182 BFGS: 49 13:22:58 -722.791576 1.5219 BFGS: 50 13:22:58 -722.955932 1.5251 BFGS: 51 13:22:59 -723.119443 1.5278 BFGS: 52 13:23:01 -723.282022 1.5300 BFGS: 53 13:23:02 -723.443581 1.5317 BFGS: 54 13:23:03 -723.604031 1.5328 BFGS: 55 13:23:03 -723.763285 1.5335 BFGS: 56 13:23:04 -723.921254 1.5336 BFGS: 57 13:23:04 -724.077851 1.5332 BFGS: 58 13:23:05 -724.232987 1.5323 BFGS: 59 13:23:05 -724.386576 1.5309 BFGS: 60 13:23:06 -724.538533 1.5290 BFGS: 61 13:23:06 -724.688771 1.5265 BFGS: 62 13:23:06 -724.837209 1.5235 BFGS: 63 13:23:07 -724.983763 1.5200 BFGS: 64 13:23:07 -725.128355 1.5160 BFGS: 65 13:23:08 -725.270905 1.5114 BFGS: 66 13:23:08 -725.411338 1.5063 BFGS: 67 13:23:10 -725.549580 1.5007 BFGS: 68 13:23:10 -725.685557 1.4945 BFGS: 69 13:23:11 -725.819202 1.4878 BFGS: 70 13:23:11 -725.950446 1.4805 BFGS: 71 13:23:12 -726.079224 1.4727 BFGS: 72 13:23:12 -726.205474 1.4644 BFGS: 73 13:23:13 -726.329136 1.4554 BFGS: 74 13:23:13 -726.450151 1.4460 BFGS: 75 13:23:14 -726.568465 1.4359 BFGS: 76 13:23:14 -726.684025 1.4254 BFGS: 77 13:23:15 -726.796779 1.4142 BFGS: 78 13:23:17 -726.906680 1.4025 BFGS: 79 13:23:18 -727.013682 1.3902 BFGS: 80 13:23:18 -727.117740 1.3773 BFGS: 81 13:23:19 -727.218813 1.3638 BFGS: 82 13:23:19 -727.316863 1.3498 BFGS: 83 13:23:19 -727.411851 1.3352 BFGS: 84 13:23:20 -727.503743 1.3199 BFGS: 85 13:23:21 -727.592506 1.3041 BFGS: 86 13:23:21 -727.678110 1.2877 BFGS: 87 13:23:22 -727.760526 1.2707 BFGS: 88 13:23:22 -727.839729 1.2531 BFGS: 89 13:23:23 -727.915695 1.2349 BFGS: 90 13:23:23 -727.988402 1.2161 BFGS: 91 13:23:24 -728.057834 1.1967 BFGS: 92 13:23:25 -728.123974 1.1767 BFGS: 93 13:23:25 -728.186811 1.1561 BFGS: 94 13:23:25 -728.246337 1.1349 BFGS: 95 13:23:26 -728.302548 1.1131 BFGS: 96 13:23:26 -728.355444 1.0907 BFGS: 97 13:23:26 -728.405031 1.0678 BFGS: 98 13:23:27 -728.451321 1.0443 BFGS: 99 13:23:27 -728.494335 1.0202 BFGS: 100 13:23:27 -728.534100 0.9957 BFGS: 101 13:23:28 -728.570656 0.9706 BFGS: 102 13:23:28 -728.604053 0.9451 BFGS: 103 13:23:28 -728.634359 0.9191 BFGS: 104 13:23:28 -728.661659 0.8928 BFGS: 105 13:23:29 -728.686064 0.8661 BFGS: 106 13:23:29 -728.707712 0.8392 BFGS: 107 13:23:30 -728.726781 0.8122 BFGS: 108 13:23:30 -728.743496 0.7852 BFGS: 109 13:23:30 -728.758143 0.7584 BFGS: 110 13:23:31 -728.771084 0.7320 BFGS: 111 13:23:31 -728.782765 0.7061 BFGS: 112 13:23:31 -728.793713 0.6812 BFGS: 113 13:23:32 -728.804507 0.6574 BFGS: 114 13:23:33 -728.815713 0.6351 BFGS: 115 13:23:33 -728.827805 0.6143 BFGS: 116 13:23:33 -728.841124 0.5950 BFGS: 117 13:23:33 -728.855870 0.5896 BFGS: 118 13:23:34 -728.872131 0.5936 BFGS: 119 13:23:34 -728.889916 0.5962 BFGS: 120 13:23:35 -728.909185 0.5976 BFGS: 121 13:23:35 -728.929868 0.5980 BFGS: 122 13:23:35 -728.951882 0.5974 BFGS: 123 13:23:35 -728.975135 0.5959 BFGS: 124 13:23:36 -728.999535 0.5936 BFGS: 125 13:23:36 -729.024990 0.5905 BFGS: 126 13:23:36 -729.051408 0.5868 BFGS: 127 13:23:36 -729.078702 0.5824 BFGS: 128 13:23:36 -729.106783 0.5774 BFGS: 129 13:23:37 -729.135567 0.5719 BFGS: 130 13:23:37 -729.164970 0.5659 BFGS: 131 13:23:37 -729.194911 0.5594 BFGS: 132 13:23:38 -729.225308 0.5525 BFGS: 133 13:23:38 -729.256083 0.5452 BFGS: 134 13:23:38 -729.287157 0.5376 BFGS: 135 13:23:38 -729.318452 0.5296 BFGS: 136 13:23:39 -729.349895 0.5212 BFGS: 137 13:23:39 -729.381411 0.5126 BFGS: 138 13:23:39 -729.412928 0.5037 BFGS: 139 13:23:39 -729.444376 0.4946 BFGS: 140 13:23:39 -729.475687 0.4852 BFGS: 141 13:23:40 -729.506795 0.4756 BFGS: 142 13:23:40 -729.537638 0.4659 BFGS: 143 13:23:40 -729.568153 0.4559 BFGS: 144 13:23:40 -729.598282 0.4458 BFGS: 145 13:23:41 -729.627969 0.4356 BFGS: 146 13:23:41 -729.657161 0.4252 BFGS: 147 13:23:41 -729.685806 0.4147 BFGS: 148 13:23:41 -729.713856 0.4147 BFGS: 149 13:23:42 -729.741265 0.4153 BFGS: 150 13:23:42 -729.767989 0.4159 BFGS: 151 13:23:42 -729.793987 0.4167 BFGS: 152 13:23:43 -729.819220 0.4176 BFGS: 153 13:23:43 -729.843650 0.4185 BFGS: 154 13:23:43 -729.867242 0.4196 BFGS: 155 13:23:43 -729.889964 0.4206 BFGS: 156 13:23:44 -729.911784 0.4218 BFGS: 157 13:23:44 -729.932674 0.4230 BFGS: 158 13:23:44 -729.952604 0.4242 BFGS: 159 13:23:44 -729.971549 0.4255 BFGS: 160 13:23:45 -729.989483 0.4268 BFGS: 161 13:23:45 -730.006385 0.4281 BFGS: 162 13:23:46 -730.022230 0.4294 BFGS: 163 13:23:46 -730.036999 0.4307 BFGS: 164 13:23:46 -730.050671 0.4320 BFGS: 165 13:23:47 -730.063228 0.4333 BFGS: 166 13:23:47 -730.074651 0.4345 BFGS: 167 13:23:48 -730.084926 0.4357 BFGS: 168 13:23:48 -730.094036 0.4368 BFGS: 169 13:23:49 -730.101968 0.4379 BFGS: 170 13:23:49 -730.108711 0.4388 BFGS: 171 13:23:49 -730.114258 0.4397 BFGS: 172 13:23:49 -730.118607 0.4403 BFGS: 173 13:23:49 -730.121773 0.4408 BFGS: 174 13:23:50 -730.123807 0.4409 BFGS: 175 13:23:50 -730.124781 0.4405 BFGS: 176 13:23:50 -730.125336 0.4402 BFGS: 177 13:23:51 -730.126233 0.4397 BFGS: 178 13:23:51 -730.127288 0.4391 BFGS: 179 13:23:52 -730.128479 0.4380 BFGS: 180 13:23:52 -730.129044 0.4368 BFGS: 181 13:23:52 -730.129253 0.4359 BFGS: 182 13:23:53 -730.129355 0.4347 BFGS: 183 13:23:53 -730.129421 0.4330 BFGS: 184 13:23:53 -730.129482 0.4307 BFGS: 185 13:23:53 -730.129565 0.4266 BFGS: 186 13:23:53 -730.129626 0.4232 BFGS: 187 13:23:54 -730.129659 0.4215 BFGS: 188 13:23:54 -730.129673 0.4212 BFGS: 189 13:23:54 -730.129682 0.4211 BFGS: 190 13:23:54 -730.129687 0.4210 BFGS: 191 13:23:55 -730.129692 0.4205 BFGS: 192 13:23:55 -730.129695 0.4200 BFGS: 193 13:23:55 -730.129698 0.4194 BFGS: 194 13:23:56 -730.129699 0.4190 BFGS: 195 13:23:56 -730.129700 0.4189 BFGS: 196 13:23:56 -730.129701 0.4190 BFGS: 197 13:23:56 -730.129702 0.4192 BFGS: 198 13:23:57 -730.129702 0.4194 BFGS: 199 13:23:57 -730.129702 0.4195 BFGS: 200 13:23:57 -730.129702 0.4196 BFGS: 201 13:23:58 -730.129702 0.4196 BFGS: 202 13:23:58 -730.129702 0.4196 BFGS: 203 13:23:58 -730.129702 0.4196 BFGS: 204 13:23:58 -730.129702 0.4196 BFGS: 205 13:23:59 -730.129702 0.4196 BFGS: 206 13:23:59 -730.129702 0.4196 BFGS: 207 13:23:59 -730.129702 0.4196 BFGS: 208 13:23:59 -730.129702 0.4196 BFGS: 209 13:24:00 -730.129702 0.4196 BFGS: 210 13:24:00 -730.129703 0.4196 BFGS: 211 13:24:00 -730.129704 0.4196 BFGS: 212 13:24:00 -730.129706 0.4196 BFGS: 213 13:24:00 -730.129712 0.4196 BFGS: 214 13:24:01 -730.129728 0.4196 BFGS: 215 13:24:01 -730.129771 0.4196 BFGS: 216 13:24:01 -730.129881 0.4197 BFGS: 217 13:24:01 -730.130168 0.4198 BFGS: 218 13:24:02 -730.130914 0.4197 BFGS: 219 13:24:02 -730.132846 0.4187 BFGS: 220 13:24:02 -730.137783 0.4145 BFGS: 221 13:24:02 -730.145854 0.4063 BFGS: 222 13:24:02 -730.156973 0.3943 BFGS: 223 13:24:03 -730.170943 0.3788 BFGS: 224 13:24:03 -730.187365 0.3601 BFGS: 225 13:24:03 -730.205794 0.3385 BFGS: 226 13:24:03 -730.225750 0.3140 BFGS: 227 13:24:03 -730.246701 0.2867 BFGS: 228 13:24:04 -730.268049 0.2567 BFGS: 229 13:24:04 -730.289132 0.2241 BFGS: 230 13:24:04 -730.309220 0.1888 BFGS: 231 13:24:04 -730.327521 0.1508 BFGS: 232 13:24:04 -730.343157 0.1098 BFGS: 233 13:24:05 -730.355097 0.0653 BFGS: 234 13:24:05 -730.361592 0.0203 BFGS: 235 13:24:05 -730.362656 0.0095 BFGS: 236 13:24:05 -730.362728 0.0064 BFGS: 237 13:24:05 -730.362793 0.0003 BFGS: 238 13:24:05 -730.362794 0.0002 BFGS: 239 13:24:06 -730.362794 0.0001 BFGS: 240 13:24:06 -730.362794 0.0000 BFGS: 241 13:24:06 -730.362794 0.0000 BFGS: 242 13:24:06 -730.362794 0.0000 BFGS: 243 13:24:06 -730.362794 0.0000 BFGS: 244 13:24:06 -730.362794 0.0000 BFGS: 245 13:24:07 -730.362794 0.0000 Minimization converged after 245 steps. Maximum force component: 4.445522309249489e-09 eV/Angstrom Maximum stress component: 1.4351430646084336e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', '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', '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', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 7.43163906e-32 3.31600470e-01] [0.00000000e+00 1.28599438e-17 1.68399530e-01] [6.66666667e-01 3.33333333e-01 6.64933804e-01] [6.66666667e-01 3.33333333e-01 5.01732863e-01] [3.33333333e-01 6.66666667e-01 9.98267137e-01] [3.33333333e-01 6.66666667e-01 8.35066196e-01] [4.03791655e-17 0.00000000e+00 6.68399530e-01] [4.50862316e-17 0.00000000e+00 8.31600470e-01] [6.66666667e-01 3.33333333e-01 1.73286304e-03] [6.66666667e-01 3.33333333e-01 1.64933804e-01] [3.33333333e-01 6.66666667e-01 3.35066196e-01] [3.33333333e-01 6.66666667e-01 4.98267137e-01] [0.00000000e+00 0.00000000e+00 3.98441875e-01] [0.00000000e+00 1.92092984e-17 1.01558125e-01] [6.66666667e-01 3.33333333e-01 7.31775209e-01] [6.66666667e-01 3.33333333e-01 4.34891458e-01] [3.33333333e-01 6.66666667e-01 6.51085421e-02] [3.33333333e-01 6.66666667e-01 7.68224791e-01] [0.00000000e+00 3.31468891e-17 6.01558125e-01] [1.88520870e-16 0.00000000e+00 8.98441875e-01] [6.66666667e-01 3.33333333e-01 9.34891458e-01] [6.66666667e-01 3.33333333e-01 2.31775209e-01] [3.33333333e-01 6.66666667e-01 2.68224791e-01] [3.33333333e-01 6.66666667e-01 5.65108542e-01] [2.81952943e-01 6.42997189e-18 2.50000000e-01] [1.00000000e+00 2.81952943e-01 2.50000000e-01] [7.18047057e-01 7.18047057e-01 2.50000000e-01] [9.48619609e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.15286276e-01 5.83333333e-01] [3.84713724e-01 5.13803907e-02 5.83333333e-01] [6.15286276e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.48619609e-01 9.16666667e-01] [5.13803907e-02 3.84713724e-01 9.16666667e-01] [7.18047057e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 7.18047057e-01 7.50000000e-01] [2.81952943e-01 2.81952943e-01 7.50000000e-01] [3.84713724e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.13803907e-02 8.33333333e-02] [9.48619609e-01 6.15286276e-01 8.33333333e-02] [5.13803907e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.84713724e-01 4.16666667e-01] [6.15286276e-01 9.48619609e-01 4.16666667e-01] [3.39273938e-01 3.65467406e-01 1.90900634e-01] [6.34532594e-01 9.73806531e-01 1.90900634e-01] [2.61934687e-02 6.60726062e-01 1.90900634e-01] [3.65467406e-01 3.39273938e-01 3.09099366e-01] [9.73806531e-01 6.34532594e-01 3.09099366e-01] [6.60726062e-01 2.61934687e-02 3.09099366e-01] [5.94060447e-03 6.98800740e-01 5.24233967e-01] [3.01199260e-01 3.07139865e-01 5.24233967e-01] [6.92860135e-01 9.94059396e-01 5.24233967e-01] [3.21340732e-02 6.72607271e-01 6.42432700e-01] [6.40473198e-01 9.67865927e-01 6.42432700e-01] [3.27392729e-01 3.59526802e-01 6.42432700e-01] [6.72607271e-01 3.21340732e-02 8.57567300e-01] [9.67865927e-01 6.40473198e-01 8.57567300e-01] [3.59526802e-01 3.27392729e-01 8.57567300e-01] [6.98800740e-01 5.94060447e-03 9.75766033e-01] [3.07139865e-01 3.01199260e-01 9.75766033e-01] [9.94059396e-01 6.92860135e-01 9.75766033e-01] [6.60726062e-01 6.34532594e-01 8.09099366e-01] [3.65467406e-01 2.61934687e-02 8.09099366e-01] [9.73806531e-01 3.39273938e-01 8.09099366e-01] [6.34532594e-01 6.60726062e-01 6.90900634e-01] [2.61934687e-02 3.65467406e-01 6.90900634e-01] [3.39273938e-01 9.73806531e-01 6.90900634e-01] [3.27392729e-01 9.67865927e-01 1.42432700e-01] [3.21340732e-02 3.59526802e-01 1.42432700e-01] [6.40473198e-01 6.72607271e-01 1.42432700e-01] [3.01199260e-01 9.94059396e-01 2.42339670e-02] [6.92860135e-01 6.98800740e-01 2.42339670e-02] [5.94060447e-03 3.07139865e-01 2.42339670e-02] [9.94059396e-01 3.01199260e-01 4.75766033e-01] [6.98800740e-01 6.92860135e-01 4.75766033e-01] [3.07139865e-01 5.94060447e-03 4.75766033e-01] [9.67865927e-01 3.27392729e-01 3.57567300e-01] [3.59526802e-01 3.21340732e-02 3.57567300e-01] [6.72607271e-01 6.40473198e-01 3.57567300e-01] [0.00000000e+00 2.67975345e-17 1.74024234e-32] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [6.43186074e-01 6.42997189e-18 2.50000000e-01] [1.00000000e+00 6.43186074e-01 2.50000000e-01] [3.56813926e-01 3.56813926e-01 2.50000000e-01] [3.09852741e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.76519408e-01 5.83333333e-01] [2.34805923e-02 6.90147259e-01 5.83333333e-01] [9.76519408e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.09852741e-01 9.16666667e-01] [6.90147259e-01 2.34805923e-02 9.16666667e-01] [3.56813926e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 3.56813926e-01 7.50000000e-01] [6.43186074e-01 6.43186074e-01 7.50000000e-01] [2.34805923e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.90147259e-01 8.33333333e-02] [3.09852741e-01 9.76519408e-01 8.33333333e-02] [6.90147259e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 2.34805923e-02 4.16666667e-01] [9.76519408e-01 3.09852741e-01 4.16666667e-01]] cellpar = Cell([[6.128514214433282, 4.4727845822142233e-17, -1.4408171461557687e-16], [-3.064257107216641, 5.3074489971532515, -1.0682726377697587e-15], [-1.3092705101667971e-15, -7.639645831588746e-15, 34.650881922866525]]) forces = [[-4.50210276e-26 -2.62703563e-25 1.19153140e-09] [ 4.50210276e-26 2.62701702e-25 -1.19153140e-09] [-4.50211619e-26 -2.62702633e-25 1.19153140e-09] [ 4.50204905e-26 2.62702633e-25 -1.19153140e-09] [-4.50207590e-26 -2.62703098e-25 1.19153140e-09] [ 4.50215648e-26 2.62702633e-25 -1.19153140e-09] [ 4.50210276e-26 2.62702633e-25 -1.19153140e-09] [-4.50247878e-26 -2.62702633e-25 1.19153140e-09] [ 4.50219845e-26 2.62701906e-25 -1.19153140e-09] [-4.50235120e-26 -2.62703214e-25 1.19153140e-09] [ 4.50215648e-26 2.62702633e-25 -1.19153140e-09] [-4.50216991e-26 -2.62703796e-25 1.19153140e-09] [ 7.90452439e-27 4.61520132e-26 -2.09313237e-10] [-7.91097045e-27 -4.61482916e-26 2.09313237e-10] [ 7.90667308e-27 4.61445699e-26 -2.09313237e-10] [-7.91150763e-27 -4.61501524e-26 2.09313237e-10] [ 7.90882177e-27 4.61482916e-26 -2.09313237e-10] [-7.91849086e-27 -4.61464308e-26 2.09313237e-10] [-7.90882177e-27 -4.61482916e-26 2.09313237e-10] [ 7.91204480e-27 4.61427091e-26 -2.09313237e-10] [-7.91097045e-27 -4.61482916e-26 2.09313237e-10] [ 7.90935894e-27 4.61436395e-26 -2.09313237e-10] [-7.90962752e-27 -4.61501524e-26 2.09313237e-10] [ 7.91271626e-27 4.61445699e-26 -2.09313237e-10] [ 4.44552231e-09 3.24485573e-26 -1.04513341e-25] [-2.22276115e-09 3.84993525e-09 -7.74905310e-25] [-2.22276115e-09 -3.84993525e-09 8.79424726e-25] [ 4.44552231e-09 3.24522789e-26 -1.04509924e-25] [-2.22276115e-09 3.84993525e-09 -7.74902273e-25] [-2.22276115e-09 -3.84993525e-09 8.79413337e-25] [ 4.44552231e-09 3.24485573e-26 -1.04514100e-25] [-2.22276115e-09 3.84993525e-09 -7.74906449e-25] [-2.22276115e-09 -3.84993525e-09 8.79424631e-25] [-4.44552231e-09 -3.24448356e-26 1.04514812e-25] [ 2.22276115e-09 -3.84993525e-09 7.74907968e-25] [ 2.22276115e-09 3.84993525e-09 -8.79421404e-25] [-4.44552231e-09 -3.24522789e-26 1.04515999e-25] [ 2.22276115e-09 -3.84993525e-09 7.74907209e-25] [ 2.22276115e-09 3.84993525e-09 -8.79422828e-25] [-4.44552231e-09 -3.24448356e-26 1.04515239e-25] [ 2.22276115e-09 -3.84993525e-09 7.74908377e-25] [ 2.22276115e-09 3.84993525e-09 -8.79419791e-25] [-7.14015728e-11 -1.23665445e-09 2.23257330e-09] [ 1.10667496e-09 5.56491649e-10 2.23257330e-09] [-1.03527338e-09 6.80162801e-10 2.23257330e-09] [-1.03527338e-09 -6.80162801e-10 -2.23257330e-09] [-7.14015728e-11 1.23665445e-09 -2.23257330e-09] [ 1.10667496e-09 -5.56491649e-10 -2.23257330e-09] [-7.14015728e-11 -1.23665445e-09 2.23257330e-09] [ 1.10667496e-09 5.56491649e-10 2.23257330e-09] [-1.03527338e-09 6.80162801e-10 2.23257330e-09] [-1.03527338e-09 -6.80162801e-10 -2.23257330e-09] [-7.14015728e-11 1.23665445e-09 -2.23257330e-09] [ 1.10667496e-09 -5.56491649e-10 -2.23257330e-09] [-7.14015728e-11 -1.23665445e-09 2.23257330e-09] [ 1.10667496e-09 5.56491649e-10 2.23257330e-09] [-1.03527338e-09 6.80162801e-10 2.23257330e-09] [-1.03527338e-09 -6.80162801e-10 -2.23257330e-09] [-7.14015728e-11 1.23665445e-09 -2.23257330e-09] [ 1.10667496e-09 -5.56491649e-10 -2.23257330e-09] [ 7.14015728e-11 1.23665445e-09 -2.23257330e-09] [-1.10667496e-09 -5.56491649e-10 -2.23257330e-09] [ 1.03527338e-09 -6.80162801e-10 -2.23257330e-09] [ 1.03527338e-09 6.80162801e-10 2.23257330e-09] [ 7.14015728e-11 -1.23665445e-09 2.23257330e-09] [-1.10667496e-09 5.56491649e-10 2.23257330e-09] [ 7.14015728e-11 1.23665445e-09 -2.23257330e-09] [-1.10667496e-09 -5.56491649e-10 -2.23257330e-09] [ 1.03527338e-09 -6.80162801e-10 -2.23257330e-09] [ 1.03527338e-09 6.80162801e-10 2.23257330e-09] [ 7.14015728e-11 -1.23665445e-09 2.23257330e-09] [-1.10667496e-09 5.56491649e-10 2.23257330e-09] [ 7.14015728e-11 1.23665445e-09 -2.23257330e-09] [-1.10667496e-09 -5.56491649e-10 -2.23257330e-09] [ 1.03527338e-09 -6.80162801e-10 -2.23257330e-09] [ 1.03527338e-09 6.80162801e-10 2.23257330e-09] [ 7.14015728e-11 -1.23665445e-09 2.23257330e-09] [-1.10667496e-09 5.56491649e-10 2.23257330e-09] [ 5.37171697e-31 9.30408671e-31 -3.03719179e-30] [-5.37171697e-31 2.79122601e-30 7.59297947e-31] [-1.07434339e-30 9.30408671e-31 7.59297947e-31] [ 2.41727264e-30 -2.32602168e-30 4.42919082e-46] [ 1.14759147e-46 6.69624214e-46 -3.03719179e-30] [-1.07434339e-30 1.86081734e-30 -3.74541564e-46] [-1.02973733e-09 -7.52279379e-27 2.42292091e-26] [ 5.14868664e-10 -8.91778686e-10 1.79503010e-25] [ 5.14868664e-10 8.91778686e-10 -2.03643855e-25] [-1.02973733e-09 -7.50790725e-27 2.42000711e-26] [ 5.14868664e-10 -8.91778686e-10 1.79471119e-25] [ 5.14868664e-10 8.91778686e-10 -2.03671190e-25] [-1.02973733e-09 -7.52465460e-27 2.42152570e-26] [ 5.14868664e-10 -8.91778686e-10 1.79568309e-25] [ 5.14868664e-10 8.91778686e-10 -2.03674227e-25] [ 1.02973733e-09 7.51535052e-27 -2.42046268e-26] [-5.14868664e-10 8.91778686e-10 -1.79548567e-25] [-5.14868664e-10 -8.91778686e-10 2.03721494e-25] [ 1.02973733e-09 7.50790725e-27 -2.40998437e-26] [-5.14868664e-10 8.91778686e-10 -1.79495417e-25] [-5.14868664e-10 -8.91778686e-10 2.03741046e-25] [ 1.02973733e-09 7.51721133e-27 -2.41894409e-26] [-5.14868664e-10 8.91778686e-10 -1.79530344e-25] [-5.14868664e-10 -8.91778686e-10 2.03699284e-25]] stress = [ 1.43514306e-10 1.43514306e-10 1.31215049e-10 1.12161336e-25 -8.21277483e-26 -1.08527239e-26] energy per atom = -7.160419545172183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0