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 15:55:10 -684.487999 5.410310 BFGS: 1 15:55:10 -692.115846 4.739443 BFGS: 2 15:55:10 -698.966954 4.383314 BFGS: 3 15:55:10 -703.798739 2.194862 BFGS: 4 15:55:10 -707.821168 1.740925 BFGS: 5 15:55:10 -710.664475 1.319688 BFGS: 6 15:55:10 -712.706199 1.375899 BFGS: 7 15:55:10 -714.097586 1.548520 BFGS: 8 15:55:10 -714.928206 1.639700 BFGS: 9 15:55:10 -715.415015 1.653535 BFGS: 10 15:55:10 -715.807874 1.639177 BFGS: 11 15:55:10 -716.109619 1.610717 BFGS: 12 15:55:10 -716.338259 1.576200 BFGS: 13 15:55:10 -716.536360 1.544580 BFGS: 14 15:55:10 -716.722055 1.518777 BFGS: 15 15:55:10 -716.902109 1.498394 BFGS: 16 15:55:10 -717.079989 1.482764 BFGS: 17 15:55:11 -717.257711 1.471620 BFGS: 18 15:55:11 -717.436562 1.464961 BFGS: 19 15:55:11 -717.617141 1.462514 BFGS: 20 15:55:11 -717.797342 1.461328 BFGS: 21 15:55:11 -717.977366 1.461098 BFGS: 22 15:55:11 -718.157283 1.461385 BFGS: 23 15:55:11 -718.336950 1.461774 BFGS: 24 15:55:11 -718.516158 1.461878 BFGS: 25 15:55:11 -718.694812 1.461354 BFGS: 26 15:55:11 -718.872850 1.459744 BFGS: 27 15:55:11 -719.050209 1.456676 BFGS: 28 15:55:11 -719.226784 1.451892 BFGS: 29 15:55:11 -719.402493 1.445248 BFGS: 30 15:55:11 -719.577294 1.436720 BFGS: 31 15:55:11 -719.751184 1.426393 BFGS: 32 15:55:11 -719.924205 1.414434 BFGS: 33 15:55:11 -720.096426 1.401066 BFGS: 34 15:55:11 -720.267941 1.386536 BFGS: 35 15:55:12 -720.438848 1.377981 BFGS: 36 15:55:12 -720.609239 1.400727 BFGS: 37 15:55:12 -720.779193 1.419996 BFGS: 38 15:55:12 -720.948776 1.436391 BFGS: 39 15:55:12 -721.118040 1.450423 BFGS: 40 15:55:12 -721.287017 1.462511 BFGS: 41 15:55:12 -721.455717 1.472995 BFGS: 42 15:55:12 -721.624134 1.482147 BFGS: 43 15:55:12 -721.792243 1.490182 BFGS: 44 15:55:12 -721.960006 1.497264 BFGS: 45 15:55:13 -722.127372 1.503522 BFGS: 46 15:55:13 -722.294284 1.509054 BFGS: 47 15:55:13 -722.460671 1.513933 BFGS: 48 15:55:13 -722.626462 1.518215 BFGS: 49 15:55:13 -722.791576 1.521939 BFGS: 50 15:55:13 -722.955932 1.525133 BFGS: 51 15:55:13 -723.119443 1.527817 BFGS: 52 15:55:13 -723.282022 1.529993 BFGS: 53 15:55:13 -723.443581 1.531660 BFGS: 54 15:55:13 -723.604031 1.532818 BFGS: 55 15:55:14 -723.763285 1.533465 BFGS: 56 15:55:14 -723.921254 1.533599 BFGS: 57 15:55:14 -724.077851 1.533219 BFGS: 58 15:55:14 -724.232987 1.532322 BFGS: 59 15:55:14 -724.386576 1.530907 BFGS: 60 15:55:14 -724.538533 1.528972 BFGS: 61 15:55:15 -724.688771 1.526515 BFGS: 62 15:55:15 -724.837209 1.523534 BFGS: 63 15:55:16 -724.983763 1.520027 BFGS: 64 15:55:16 -725.128355 1.515990 BFGS: 65 15:55:16 -725.270905 1.511422 BFGS: 66 15:55:17 -725.411338 1.506321 BFGS: 67 15:55:17 -725.549580 1.500684 BFGS: 68 15:55:17 -725.685557 1.494507 BFGS: 69 15:55:18 -725.819202 1.487790 BFGS: 70 15:55:18 -725.950446 1.480527 BFGS: 71 15:55:19 -726.079224 1.472717 BFGS: 72 15:55:19 -726.205474 1.464358 BFGS: 73 15:55:20 -726.329136 1.455444 BFGS: 74 15:55:20 -726.450151 1.445973 BFGS: 75 15:55:21 -726.568465 1.435944 BFGS: 76 15:55:21 -726.684025 1.425351 BFGS: 77 15:55:21 -726.796779 1.414192 BFGS: 78 15:55:21 -726.906680 1.402464 BFGS: 79 15:55:21 -727.013682 1.390162 BFGS: 80 15:55:21 -727.117740 1.377283 BFGS: 81 15:55:21 -727.218813 1.363825 BFGS: 82 15:55:21 -727.316863 1.349782 BFGS: 83 15:55:21 -727.411851 1.335155 BFGS: 84 15:55:22 -727.503743 1.319937 BFGS: 85 15:55:22 -727.592506 1.304127 BFGS: 86 15:55:22 -727.678110 1.287722 BFGS: 87 15:55:23 -727.760526 1.270719 BFGS: 88 15:55:23 -727.839729 1.253116 BFGS: 89 15:55:24 -727.915695 1.234914 BFGS: 90 15:55:24 -727.988402 1.216109 BFGS: 91 15:55:25 -728.057834 1.196703 BFGS: 92 15:55:25 -728.123974 1.176698 BFGS: 93 15:55:26 -728.186811 1.156094 BFGS: 94 15:55:26 -728.246337 1.134895 BFGS: 95 15:55:27 -728.302548 1.113108 BFGS: 96 15:55:28 -728.355444 1.090737 BFGS: 97 15:55:28 -728.405031 1.067793 BFGS: 98 15:55:28 -728.451321 1.044291 BFGS: 99 15:55:29 -728.494335 1.020242 BFGS: 100 15:55:29 -728.534100 0.995670 BFGS: 101 15:55:30 -728.570656 0.970600 BFGS: 102 15:55:31 -728.604053 0.945063 BFGS: 103 15:55:32 -728.634359 0.919101 BFGS: 104 15:55:33 -728.661659 0.892764 BFGS: 105 15:55:33 -728.686064 0.866117 BFGS: 106 15:55:34 -728.707712 0.839239 BFGS: 107 15:55:34 -728.726781 0.812236 BFGS: 108 15:55:35 -728.743496 0.785237 BFGS: 109 15:55:35 -728.758143 0.758407 BFGS: 110 15:55:35 -728.771084 0.731955 BFGS: 111 15:55:36 -728.782765 0.706127 BFGS: 112 15:55:36 -728.793713 0.681201 BFGS: 113 15:55:37 -728.804507 0.657448 BFGS: 114 15:55:37 -728.815713 0.635092 BFGS: 115 15:55:38 -728.827805 0.614266 BFGS: 116 15:55:38 -728.841124 0.595008 BFGS: 117 15:55:38 -728.855870 0.589650 BFGS: 118 15:55:39 -728.872131 0.593557 BFGS: 119 15:55:39 -728.889916 0.596177 BFGS: 120 15:55:40 -728.909185 0.597619 BFGS: 121 15:55:40 -728.929868 0.597988 BFGS: 122 15:55:40 -728.951882 0.597380 BFGS: 123 15:55:41 -728.975135 0.595882 BFGS: 124 15:55:42 -728.999535 0.593570 BFGS: 125 15:55:43 -729.024990 0.590510 BFGS: 126 15:55:43 -729.051408 0.586765 BFGS: 127 15:55:43 -729.078702 0.582386 BFGS: 128 15:55:44 -729.106783 0.577423 BFGS: 129 15:55:44 -729.135567 0.571920 BFGS: 130 15:55:45 -729.164970 0.565915 BFGS: 131 15:55:45 -729.194911 0.559446 BFGS: 132 15:55:45 -729.225308 0.552546 BFGS: 133 15:55:46 -729.256083 0.545247 BFGS: 134 15:55:46 -729.287157 0.537578 BFGS: 135 15:55:46 -729.318452 0.529566 BFGS: 136 15:55:47 -729.349895 0.521238 BFGS: 137 15:55:47 -729.381411 0.512616 BFGS: 138 15:55:48 -729.412928 0.503725 BFGS: 139 15:55:48 -729.444376 0.494585 BFGS: 140 15:55:48 -729.475687 0.485217 BFGS: 141 15:55:49 -729.506795 0.475638 BFGS: 142 15:55:50 -729.537638 0.465867 BFGS: 143 15:55:50 -729.568153 0.455920 BFGS: 144 15:55:51 -729.598282 0.445813 BFGS: 145 15:55:52 -729.627969 0.435559 BFGS: 146 15:55:52 -729.657161 0.425171 BFGS: 147 15:55:53 -729.685806 0.414663 BFGS: 148 15:55:54 -729.713856 0.414742 BFGS: 149 15:55:54 -729.741265 0.415276 BFGS: 150 15:55:55 -729.767989 0.415933 BFGS: 151 15:55:56 -729.793987 0.416701 BFGS: 152 15:55:56 -729.819220 0.417568 BFGS: 153 15:55:57 -729.843650 0.418522 BFGS: 154 15:55:57 -729.867242 0.419552 BFGS: 155 15:55:57 -729.889964 0.420650 BFGS: 156 15:55:58 -729.911784 0.421803 BFGS: 157 15:55:59 -729.932674 0.423005 BFGS: 158 15:56:00 -729.952604 0.424244 BFGS: 159 15:56:00 -729.971549 0.425514 BFGS: 160 15:56:01 -729.989483 0.426804 BFGS: 161 15:56:01 -730.006385 0.428106 BFGS: 162 15:56:02 -730.022230 0.429413 BFGS: 163 15:56:02 -730.036999 0.430715 BFGS: 164 15:56:03 -730.050671 0.432003 BFGS: 165 15:56:03 -730.063228 0.433268 BFGS: 166 15:56:03 -730.074651 0.434500 BFGS: 167 15:56:04 -730.084926 0.435686 BFGS: 168 15:56:04 -730.094036 0.436813 BFGS: 169 15:56:05 -730.101968 0.437865 BFGS: 170 15:56:05 -730.108711 0.438822 BFGS: 171 15:56:06 -730.114258 0.439657 BFGS: 172 15:56:06 -730.118607 0.440329 BFGS: 173 15:56:07 -730.121773 0.440777 BFGS: 174 15:56:07 -730.123807 0.440884 BFGS: 175 15:56:07 -730.124781 0.440512 BFGS: 176 15:56:08 -730.125336 0.440180 BFGS: 177 15:56:08 -730.126233 0.439708 BFGS: 178 15:56:09 -730.127288 0.439086 BFGS: 179 15:56:09 -730.128479 0.437956 BFGS: 180 15:56:10 -730.129044 0.436845 BFGS: 181 15:56:10 -730.129253 0.435871 BFGS: 182 15:56:11 -730.129355 0.434719 BFGS: 183 15:56:11 -730.129421 0.433012 BFGS: 184 15:56:12 -730.129482 0.430666 BFGS: 185 15:56:13 -730.129565 0.426634 BFGS: 186 15:56:13 -730.129626 0.423160 BFGS: 187 15:56:14 -730.129659 0.421520 BFGS: 188 15:56:15 -730.129673 0.421197 BFGS: 189 15:56:16 -730.129682 0.421120 BFGS: 190 15:56:16 -730.129687 0.420964 BFGS: 191 15:56:17 -730.129692 0.420545 BFGS: 192 15:56:17 -730.129695 0.419986 BFGS: 193 15:56:18 -730.129698 0.419384 BFGS: 194 15:56:19 -730.129699 0.419049 BFGS: 195 15:56:19 -730.129700 0.418924 BFGS: 196 15:56:20 -730.129701 0.418987 BFGS: 197 15:56:20 -730.129702 0.419173 BFGS: 198 15:56:21 -730.129702 0.419367 BFGS: 199 15:56:21 -730.129702 0.419509 BFGS: 200 15:56:22 -730.129702 0.419584 BFGS: 201 15:56:22 -730.129702 0.419622 BFGS: 202 15:56:22 -730.129702 0.419635 BFGS: 203 15:56:23 -730.129702 0.419642 BFGS: 204 15:56:23 -730.129702 0.419642 BFGS: 205 15:56:23 -730.129702 0.419640 BFGS: 206 15:56:24 -730.129702 0.419638 BFGS: 207 15:56:24 -730.129702 0.419633 BFGS: 208 15:56:25 -730.129702 0.419627 BFGS: 209 15:56:26 -730.129702 0.419618 BFGS: 210 15:56:27 -730.129703 0.419606 BFGS: 211 15:56:27 -730.129704 0.419591 BFGS: 212 15:56:28 -730.129706 0.419577 BFGS: 213 15:56:28 -730.129712 0.419567 BFGS: 214 15:56:29 -730.129728 0.419572 BFGS: 215 15:56:30 -730.129771 0.419605 BFGS: 216 15:56:30 -730.129881 0.419678 BFGS: 217 15:56:31 -730.130168 0.419765 BFGS: 218 15:56:31 -730.130914 0.419679 BFGS: 219 15:56:32 -730.132846 0.418699 BFGS: 220 15:56:33 -730.137783 0.414535 BFGS: 221 15:56:34 -730.145854 0.406287 BFGS: 222 15:56:35 -730.156973 0.394288 BFGS: 223 15:56:35 -730.170942 0.378813 BFGS: 224 15:56:36 -730.187364 0.360139 BFGS: 225 15:56:36 -730.205793 0.338475 BFGS: 226 15:56:37 -730.225749 0.313960 BFGS: 227 15:56:38 -730.246700 0.286690 BFGS: 228 15:56:38 -730.268048 0.256729 BFGS: 229 15:56:38 -730.289131 0.224112 BFGS: 230 15:56:39 -730.309219 0.188831 BFGS: 231 15:56:39 -730.327520 0.150812 BFGS: 232 15:56:39 -730.343156 0.109833 BFGS: 233 15:56:40 -730.355096 0.065351 BFGS: 234 15:56:41 -730.361591 0.020269 BFGS: 235 15:56:41 -730.362656 0.009525 BFGS: 236 15:56:42 -730.362728 0.006439 BFGS: 237 15:56:43 -730.362793 0.000304 BFGS: 238 15:56:43 -730.362794 0.000165 BFGS: 239 15:56:44 -730.362794 0.000097 BFGS: 240 15:56:45 -730.362794 0.000032 BFGS: 241 15:56:45 -730.362794 0.000005 BFGS: 242 15:56:47 -730.362794 0.000001 BFGS: 243 15:56:47 -730.362794 0.000000 BFGS: 244 15:56:48 -730.362794 0.000000 BFGS: 245 15:56:49 -730.362794 0.000000 Minimization converged after 245 steps. Maximum force component: 4.444988445488572e-09 eV/Angstrom Maximum stress component: 1.4349695004642989e-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 0.00000000e+00 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 0.00000000e+00] [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([[6.128514214433256, 4.513831066556843e-17, -1.440817145535832e-16], [-3.0642571072166276, 5.307448997153232, -1.0682726378080307e-15], [-1.3092705095145072e-15, -7.63964583209084e-15, 34.650881922866475]]) forces = [[-4.50262621e-26 -2.62750709e-25 1.19174102e-09] [ 4.50273365e-26 2.62748848e-25 -1.19174102e-09] [-4.50259935e-26 -2.62751174e-25 1.19174102e-09] [ 4.50267993e-26 2.62749779e-25 -1.19174102e-09] [-4.50262621e-26 -2.62750709e-25 1.19174102e-09] [ 4.50294852e-26 2.62748848e-25 -1.19174102e-09] [ 4.50284108e-26 2.62746988e-25 -1.19174102e-09] [-4.50294852e-26 -2.62752570e-25 1.19174102e-09] [ 4.50337490e-26 2.62748558e-25 -1.19174102e-09] [-4.50300223e-26 -2.62751640e-25 1.19174102e-09] [ 4.50337825e-26 2.62748848e-25 -1.19174102e-09] [-4.50278736e-26 -2.62753500e-25 1.19174102e-09] [ 7.90283752e-27 4.62410988e-26 -2.09666660e-10] [-7.90283752e-27 -4.62410988e-26 2.09666660e-10] [ 7.90820923e-27 4.62373772e-26 -2.09666660e-10] [-7.90713489e-27 -4.62373772e-26 2.09666660e-10] [ 7.90498620e-27 4.62410988e-26 -2.09666660e-10] [-7.91358095e-27 -4.62336556e-26 2.09666660e-10] [-7.90498620e-27 -4.62336556e-26 2.09666660e-10] [ 7.90283752e-27 4.62448205e-26 -2.09666660e-10] [-7.90444903e-27 -4.62327252e-26 2.09666660e-10] [ 7.90928358e-27 4.62410988e-26 -2.09666660e-10] [-7.90713489e-27 -4.62336556e-26 2.09666660e-10] [ 7.90928358e-27 4.62410988e-26 -2.09666660e-10] [ 4.44498845e-09 3.27386480e-26 -1.04501929e-25] [-2.22249422e-09 3.84947291e-09 -7.74814909e-25] [-2.22249422e-09 -3.84947291e-09 8.79322818e-25] [ 4.44498845e-09 3.27386480e-26 -1.04501929e-25] [-2.22249422e-09 3.84947291e-09 -7.74807696e-25] [-2.22249422e-09 -3.84947291e-09 8.79315889e-25] [ 4.44498845e-09 3.27386480e-26 -1.04504254e-25] [-2.22249422e-09 3.84947291e-09 -7.74815669e-25] [-2.22249422e-09 -3.84947291e-09 8.79318452e-25] [-4.44498845e-09 -3.27460912e-26 1.04504966e-25] [ 2.22249422e-09 -3.84947291e-09 7.74806557e-25] [ 2.22249422e-09 3.84947291e-09 -8.79313991e-25] [-4.44498845e-09 -3.27237614e-26 1.04497373e-25] [ 2.22249422e-09 -3.84947291e-09 7.74817187e-25] [ 2.22249422e-09 3.84947291e-09 -8.79309245e-25] [-4.44498845e-09 -3.27535345e-26 1.04503447e-25] [ 2.22249422e-09 -3.84947291e-09 7.74808076e-25] [ 2.22249422e-09 3.84947291e-09 -8.79316079e-25] [-7.14399359e-11 -1.23661231e-09 2.23265332e-09] [ 1.10665764e-09 5.56437355e-10 2.23265332e-09] [-1.03521771e-09 6.80174954e-10 2.23265332e-09] [-1.03521771e-09 -6.80174954e-10 -2.23265332e-09] [-7.14399359e-11 1.23661231e-09 -2.23265332e-09] [ 1.10665764e-09 -5.56437355e-10 -2.23265332e-09] [-7.14399359e-11 -1.23661231e-09 2.23265332e-09] [ 1.10665764e-09 5.56437355e-10 2.23265332e-09] [-1.03521771e-09 6.80174954e-10 2.23265332e-09] [-1.03521771e-09 -6.80174954e-10 -2.23265332e-09] [-7.14399359e-11 1.23661231e-09 -2.23265332e-09] [ 1.10665764e-09 -5.56437355e-10 -2.23265332e-09] [-7.14399359e-11 -1.23661231e-09 2.23265332e-09] [ 1.10665764e-09 5.56437355e-10 2.23265332e-09] [-1.03521771e-09 6.80174954e-10 2.23265332e-09] [-1.03521771e-09 -6.80174954e-10 -2.23265332e-09] [-7.14399359e-11 1.23661231e-09 -2.23265332e-09] [ 1.10665764e-09 -5.56437355e-10 -2.23265332e-09] [ 7.14399359e-11 1.23661231e-09 -2.23265332e-09] [-1.10665764e-09 -5.56437355e-10 -2.23265332e-09] [ 1.03521771e-09 -6.80174954e-10 -2.23265332e-09] [ 1.03521771e-09 6.80174954e-10 2.23265332e-09] [ 7.14399359e-11 -1.23661231e-09 2.23265332e-09] [-1.10665764e-09 5.56437355e-10 2.23265332e-09] [ 7.14399359e-11 1.23661231e-09 -2.23265332e-09] [-1.10665764e-09 -5.56437355e-10 -2.23265332e-09] [ 1.03521771e-09 -6.80174954e-10 -2.23265332e-09] [ 1.03521771e-09 6.80174954e-10 2.23265332e-09] [ 7.14399359e-11 -1.23661231e-09 2.23265332e-09] [-1.10665764e-09 5.56437355e-10 2.23265332e-09] [ 7.14399359e-11 1.23661231e-09 -2.23265332e-09] [-1.10665764e-09 -5.56437355e-10 -2.23265332e-09] [ 1.03521771e-09 -6.80174954e-10 -2.23265332e-09] [ 1.03521771e-09 6.80174954e-10 2.23265332e-09] [ 7.14399359e-11 -1.23661231e-09 2.23265332e-09] [-1.10665764e-09 5.56437355e-10 2.23265332e-09] [ 3.22303018e-30 -1.86081734e-30 7.59297947e-31] [ 4.83454527e-30 -2.79122601e-30 -7.59297947e-31] [-8.05757545e-31 -4.65204336e-31 -7.59297947e-31] [ 2.68585848e-30 -2.79122601e-30 5.31508563e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.44606036e-30 -3.72163468e-30 6.48051634e-46] [-1.02937684e-09 -7.58166333e-27 2.42055955e-26] [ 5.14688419e-10 -8.91466492e-10 1.79418912e-25] [ 5.14688419e-10 8.91466492e-10 -2.03621138e-25] [-1.02937684e-09 -7.55189026e-27 2.42705629e-26] [ 5.14688419e-10 -8.91466492e-10 1.79444728e-25] [ 5.14688419e-10 8.91466492e-10 -2.03697067e-25] [-1.02937684e-09 -7.58166333e-27 2.42067819e-26] [ 5.14688419e-10 -8.91466492e-10 1.79414356e-25] [ 5.14688419e-10 8.91466492e-10 -2.03608989e-25] [ 1.02937684e-09 7.55189026e-27 -2.42007075e-26] [-5.14688419e-10 8.91466492e-10 -1.79432579e-25] [-5.14688419e-10 -8.91466492e-10 2.03566468e-25] [ 1.02937684e-09 7.59654987e-27 -2.41642612e-26] [-5.14688419e-10 8.91466492e-10 -1.79432579e-25] [-5.14688419e-10 -8.91466492e-10 2.03645435e-25] [ 1.02937684e-09 7.55375107e-27 -2.41847622e-26] [-5.14688419e-10 8.91466492e-10 -1.79420430e-25] [-5.14688419e-10 -8.91466492e-10 2.03564950e-25]] stress = [ 1.43496950e-10 1.43496950e-10 1.31210748e-10 1.12154864e-25 -8.21255243e-26 -6.47472728e-26] energy per atom = -7.1604195451721875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0