element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 18:24:29 -347.295946 2.3409 BFGS: 1 18:24:29 -348.941571 2.2938 BFGS: 2 18:24:29 -350.845552 2.2371 BFGS: 3 18:24:29 -352.379212 2.1897 BFGS: 4 18:24:29 -353.664110 2.1484 BFGS: 5 18:24:29 -354.758981 2.1116 BFGS: 6 18:24:29 -355.696986 2.0784 BFGS: 7 18:24:29 -356.501280 2.0484 BFGS: 8 18:24:29 -357.191331 2.0210 BFGS: 9 18:24:29 -357.784999 1.9959 BFGS: 10 18:24:29 -358.298799 1.9729 BFGS: 11 18:24:29 -358.747566 1.9517 BFGS: 12 18:24:29 -359.144159 1.9322 BFGS: 13 18:24:29 -359.499393 1.9141 BFGS: 14 18:24:29 -359.822175 1.8971 BFGS: 15 18:24:29 -360.119729 1.8812 BFGS: 16 18:24:30 -360.397847 1.8660 BFGS: 17 18:24:30 -360.661119 1.8515 BFGS: 18 18:24:30 -360.913139 1.8374 BFGS: 19 18:24:30 -361.156692 1.8238 BFGS: 20 18:24:30 -361.393906 1.8104 BFGS: 21 18:24:30 -361.626401 1.7972 BFGS: 22 18:24:30 -361.855397 1.7842 BFGS: 23 18:24:30 -362.081808 1.7714 BFGS: 24 18:24:30 -362.306318 1.7587 BFGS: 25 18:24:30 -362.529435 1.7461 BFGS: 26 18:24:30 -362.751533 1.7335 BFGS: 27 18:24:30 -362.972887 1.7211 BFGS: 28 18:24:30 -363.193698 1.7087 BFGS: 29 18:24:30 -363.414106 1.6963 BFGS: 30 18:24:30 -363.634211 1.6841 BFGS: 31 18:24:30 -363.854078 1.6718 BFGS: 32 18:24:30 -364.073747 1.6596 BFGS: 33 18:24:30 -364.293237 1.6475 BFGS: 34 18:24:30 -364.512556 1.6354 BFGS: 35 18:24:31 -364.731695 1.6234 BFGS: 36 18:24:31 -364.950641 1.6114 BFGS: 37 18:24:31 -365.169373 1.5994 BFGS: 38 18:24:31 -365.387862 1.5875 BFGS: 39 18:24:31 -365.606079 1.5756 BFGS: 40 18:24:31 -365.823990 1.5638 BFGS: 41 18:24:31 -366.041560 1.5520 BFGS: 42 18:24:31 -366.258751 1.5402 BFGS: 43 18:24:31 -366.475525 1.5285 BFGS: 44 18:24:31 -366.691844 1.5168 BFGS: 45 18:24:31 -366.907669 1.5051 BFGS: 46 18:24:31 -367.122962 1.4935 BFGS: 47 18:24:31 -367.337684 1.4819 BFGS: 48 18:24:31 -367.551797 1.4704 BFGS: 49 18:24:31 -367.765265 1.4589 BFGS: 50 18:24:31 -367.978051 1.4474 BFGS: 51 18:24:31 -368.190119 1.4359 BFGS: 52 18:24:31 -368.401435 1.4245 BFGS: 53 18:24:31 -368.611965 1.4131 BFGS: 54 18:24:32 -368.821677 1.4018 BFGS: 55 18:24:32 -369.030540 1.3904 BFGS: 56 18:24:32 -369.238522 1.3791 BFGS: 57 18:24:32 -369.445594 1.3678 BFGS: 58 18:24:32 -369.651729 1.3566 BFGS: 59 18:24:32 -369.856898 1.3453 BFGS: 60 18:24:32 -370.061075 1.3341 BFGS: 61 18:24:32 -370.264236 1.3229 BFGS: 62 18:24:32 -370.466355 1.3118 BFGS: 63 18:24:32 -370.667410 1.3006 BFGS: 64 18:24:32 -370.867377 1.2895 BFGS: 65 18:24:32 -371.066235 1.2784 BFGS: 66 18:24:32 -371.263963 1.2673 BFGS: 67 18:24:32 -371.460541 1.2562 BFGS: 68 18:24:32 -371.655948 1.2452 BFGS: 69 18:24:32 -371.850167 1.2341 BFGS: 70 18:24:32 -372.043179 1.2231 BFGS: 71 18:24:32 -372.234967 1.2121 BFGS: 72 18:24:32 -372.425512 1.2011 BFGS: 73 18:24:33 -372.614799 1.1901 BFGS: 74 18:24:33 -372.802812 1.1791 BFGS: 75 18:24:33 -372.989535 1.1681 BFGS: 76 18:24:33 -373.174953 1.1572 BFGS: 77 18:24:33 -373.359051 1.1462 BFGS: 78 18:24:33 -373.541814 1.1353 BFGS: 79 18:24:33 -373.723230 1.1244 BFGS: 80 18:24:33 -373.903284 1.1135 BFGS: 81 18:24:33 -374.081964 1.1026 BFGS: 82 18:24:33 -374.259256 1.0917 BFGS: 83 18:24:33 -374.435149 1.0808 BFGS: 84 18:24:33 -374.609630 1.0700 BFGS: 85 18:24:33 -374.782688 1.0591 BFGS: 86 18:24:33 -374.954312 1.0483 BFGS: 87 18:24:33 -375.124490 1.0375 BFGS: 88 18:24:33 -375.293213 1.0267 BFGS: 89 18:24:33 -375.460469 1.0159 BFGS: 90 18:24:33 -375.626250 1.0051 BFGS: 91 18:24:34 -375.790546 0.9943 BFGS: 92 18:24:34 -375.953347 0.9836 BFGS: 93 18:24:34 -376.114645 0.9729 BFGS: 94 18:24:34 -376.274432 0.9622 BFGS: 95 18:24:34 -376.432700 0.9515 BFGS: 96 18:24:34 -376.589441 0.9408 BFGS: 97 18:24:34 -376.744647 0.9302 BFGS: 98 18:24:34 -376.898312 0.9196 BFGS: 99 18:24:34 -377.050429 0.9090 BFGS: 100 18:24:34 -377.200992 0.8984 BFGS: 101 18:24:34 -377.349994 0.8879 BFGS: 102 18:24:34 -377.497431 0.8773 BFGS: 103 18:24:34 -377.643297 0.8668 BFGS: 104 18:24:34 -377.787586 0.8564 BFGS: 105 18:24:34 -377.930295 0.8459 BFGS: 106 18:24:34 -378.071419 0.8355 BFGS: 107 18:24:34 -378.210954 0.8252 BFGS: 108 18:24:34 -378.348896 0.8148 BFGS: 109 18:24:35 -378.485242 0.8045 BFGS: 110 18:24:35 -378.619989 0.7942 BFGS: 111 18:24:35 -378.753134 0.7840 BFGS: 112 18:24:35 -378.884675 0.7738 BFGS: 113 18:24:35 -379.014609 0.7636 BFGS: 114 18:24:35 -379.142935 0.7534 BFGS: 115 18:24:35 -379.269652 0.7433 BFGS: 116 18:24:35 -379.394757 0.7332 BFGS: 117 18:24:35 -379.518251 0.7232 BFGS: 118 18:24:35 -379.640131 0.7132 BFGS: 119 18:24:35 -379.760399 0.7033 BFGS: 120 18:24:35 -379.879053 0.6933 BFGS: 121 18:24:35 -379.996095 0.6834 BFGS: 122 18:24:35 -380.111523 0.6736 BFGS: 123 18:24:35 -380.225340 0.6638 BFGS: 124 18:24:35 -380.337546 0.6540 BFGS: 125 18:24:35 -380.448142 0.6443 BFGS: 126 18:24:35 -380.557130 0.6346 BFGS: 127 18:24:35 -380.664511 0.6249 BFGS: 128 18:24:36 -380.770287 0.6153 BFGS: 129 18:24:36 -380.874461 0.6058 BFGS: 130 18:24:36 -380.977034 0.5962 BFGS: 131 18:24:36 -381.078009 0.5867 BFGS: 132 18:24:36 -381.177390 0.5772 BFGS: 133 18:24:36 -381.275178 0.5678 BFGS: 134 18:24:36 -381.371378 0.5584 BFGS: 135 18:24:36 -381.465991 0.5491 BFGS: 136 18:24:36 -381.559022 0.5397 BFGS: 137 18:24:36 -381.650475 0.5304 BFGS: 138 18:24:36 -381.740315 0.5212 BFGS: 139 18:24:36 -381.828626 0.5119 BFGS: 140 18:24:36 -381.915369 0.5027 BFGS: 141 18:24:36 -382.000547 0.4936 BFGS: 142 18:24:36 -382.084166 0.4844 BFGS: 143 18:24:36 -382.166228 0.4753 BFGS: 144 18:24:36 -382.246739 0.4662 BFGS: 145 18:24:36 -382.325702 0.4571 BFGS: 146 18:24:36 -382.403122 0.4481 BFGS: 147 18:24:37 -382.479002 0.4390 BFGS: 148 18:24:37 -382.553346 0.4300 BFGS: 149 18:24:37 -382.626159 0.4210 BFGS: 150 18:24:37 -382.697444 0.4121 BFGS: 151 18:24:37 -382.767206 0.4031 BFGS: 152 18:24:37 -382.835447 0.3942 BFGS: 153 18:24:37 -382.902172 0.3852 BFGS: 154 18:24:37 -382.967383 0.3763 BFGS: 155 18:24:37 -383.031085 0.3674 BFGS: 156 18:24:37 -383.093280 0.3584 BFGS: 157 18:24:37 -383.153972 0.3495 BFGS: 158 18:24:37 -383.213162 0.3406 BFGS: 159 18:24:37 -383.270854 0.3317 BFGS: 160 18:24:37 -383.327049 0.3228 BFGS: 161 18:24:37 -383.381751 0.3139 BFGS: 162 18:24:37 -383.434960 0.3050 BFGS: 163 18:24:37 -383.486679 0.2961 BFGS: 164 18:24:37 -383.536910 0.2872 BFGS: 165 18:24:37 -383.585653 0.2783 BFGS: 166 18:24:38 -383.632909 0.2694 BFGS: 167 18:24:38 -383.678680 0.2605 BFGS: 168 18:24:38 -383.722966 0.2516 BFGS: 169 18:24:38 -383.765768 0.2426 BFGS: 170 18:24:38 -383.807087 0.2337 BFGS: 171 18:24:38 -383.846922 0.2248 BFGS: 172 18:24:38 -383.885274 0.2158 BFGS: 173 18:24:38 -383.922144 0.2069 BFGS: 174 18:24:38 -383.957530 0.1980 BFGS: 175 18:24:38 -383.991078 0.1892 BFGS: 176 18:24:38 -384.023498 0.1803 BFGS: 177 18:24:38 -384.054438 0.1713 BFGS: 178 18:24:38 -384.083897 0.1624 BFGS: 179 18:24:38 -384.111875 0.1535 BFGS: 180 18:24:38 -384.138373 0.1446 BFGS: 181 18:24:38 -384.163389 0.1357 BFGS: 182 18:24:38 -384.186925 0.1269 BFGS: 183 18:24:38 -384.208981 0.1181 BFGS: 184 18:24:39 -384.229558 0.1093 BFGS: 185 18:24:39 -384.248658 0.1005 BFGS: 186 18:24:39 -384.266280 0.0917 BFGS: 187 18:24:39 -384.282427 0.0830 BFGS: 188 18:24:39 -384.297101 0.0744 BFGS: 189 18:24:39 -384.310303 0.0658 BFGS: 190 18:24:39 -384.322036 0.0572 BFGS: 191 18:24:39 -384.332302 0.0487 BFGS: 192 18:24:39 -384.341102 0.0414 BFGS: 193 18:24:39 -384.348440 0.0367 BFGS: 194 18:24:39 -384.354316 0.0319 BFGS: 195 18:24:39 -384.358732 0.0269 BFGS: 196 18:24:39 -384.361688 0.0218 BFGS: 197 18:24:39 -384.363183 0.0163 BFGS: 198 18:24:39 -384.363412 0.0132 BFGS: 199 18:24:39 -384.363480 0.0122 BFGS: 200 18:24:39 -384.363840 0.0058 BFGS: 201 18:24:39 -384.364040 0.0030 BFGS: 202 18:24:39 -384.364122 0.0017 BFGS: 203 18:24:40 -384.364131 0.0013 BFGS: 204 18:24:40 -384.364133 0.0011 BFGS: 205 18:24:40 -384.364134 0.0006 BFGS: 206 18:24:40 -384.364135 0.0003 BFGS: 207 18:24:40 -384.364135 0.0001 BFGS: 208 18:24:40 -384.364135 0.0000 BFGS: 209 18:24:40 -384.364135 0.0000 BFGS: 210 18:24:40 -384.364135 0.0000 BFGS: 211 18:24:40 -384.364135 0.0000 Minimization converged after 211 steps. Maximum force component: 2.5686831137755023e-10 eV/Angstrom Maximum stress component: 1.1241686945010944e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.63062069e-32 1.50222536e-32 1.24543470e-32] [5.00000000e-01 2.25367227e-32 5.00000000e-01] [2.09284387e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.56071487e-32] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.50222536e-32 5.00000000e-01 1.19238616e-32] [5.00000000e-01 2.61926472e-32 1.60494162e-32] [2.04148574e-32 2.32858658e-32 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.28506122e-01 0.00000000e+00 2.50000000e-01] [7.71493878e-01 0.00000000e+00 7.50000000e-01] [2.71493878e-01 5.00000000e-01 2.50000000e-01] [2.28506122e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.28506122e-01 0.00000000e+00] [7.50000000e-01 7.71493878e-01 5.30643055e-33] [2.50000000e-01 2.71493878e-01 5.00000000e-01] [7.50000000e-01 2.28506122e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.28506122e-01] [0.00000000e+00 7.50000000e-01 7.71493878e-01] [5.00000000e-01 2.50000000e-01 2.71493878e-01] [5.00000000e-01 7.50000000e-01 2.28506122e-01] [7.50000000e-01 9.78506122e-01 1.26105761e-32] [7.50000000e-01 2.14938784e-02 5.00000000e-01] [2.50000000e-01 5.21493878e-01 0.00000000e+00] [2.50000000e-01 4.78506122e-01 5.00000000e-01] [4.78506122e-01 5.00000000e-01 2.50000000e-01] [5.21493878e-01 0.00000000e+00 2.50000000e-01] [2.14938784e-02 5.00000000e-01 7.50000000e-01] [9.78506122e-01 1.43585768e-33 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.21493878e-01] [5.00000000e-01 2.50000000e-01 4.78506122e-01] [2.02864304e-32 7.50000000e-01 9.78506122e-01] [5.00000000e-01 7.50000000e-01 2.14938784e-02] [2.71493878e-01 0.00000000e+00 7.50000000e-01] [2.28506122e-01 0.00000000e+00 2.50000000e-01] [7.28506122e-01 5.00000000e-01 7.50000000e-01] [7.71493878e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.71493878e-01 0.00000000e+00] [2.50000000e-01 2.28506122e-01 0.00000000e+00] [7.50000000e-01 7.28506122e-01 5.00000000e-01] [2.50000000e-01 7.71493878e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.71493878e-01] [0.00000000e+00 2.50000000e-01 2.28506122e-01] [5.00000000e-01 7.50000000e-01 7.28506122e-01] [5.00000000e-01 2.50000000e-01 7.71493878e-01] [7.50000000e-01 5.21493878e-01 5.00000000e-01] [7.50000000e-01 4.78506122e-01 1.31100049e-33] [2.50000000e-01 9.78506122e-01 5.00000000e-01] [2.50000000e-01 2.14938784e-02 1.86622480e-32] [2.14938784e-02 0.00000000e+00 2.50000000e-01] [9.78506122e-01 5.00000000e-01 2.50000000e-01] [4.78506122e-01 0.00000000e+00 7.50000000e-01] [5.21493878e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.78506122e-01] [0.00000000e+00 2.50000000e-01 2.14938784e-02] [5.00000000e-01 7.50000000e-01 5.21493878e-01] [0.00000000e+00 7.50000000e-01 4.78506122e-01] [1.25000000e-01 3.61212899e-01 8.88787101e-01] [3.75000000e-01 6.38787101e-01 3.88787101e-01] [8.75000000e-01 8.61212899e-01 6.11212899e-01] [6.25000000e-01 1.38787101e-01 1.11212899e-01] [8.88787101e-01 1.25000000e-01 3.61212899e-01] [3.88787101e-01 3.75000000e-01 6.38787101e-01] [6.11212899e-01 8.75000000e-01 8.61212899e-01] [1.11212899e-01 6.25000000e-01 1.38787101e-01] [3.61212899e-01 8.88787101e-01 1.25000000e-01] [6.38787101e-01 3.88787101e-01 3.75000000e-01] [8.61212899e-01 6.11212899e-01 8.75000000e-01] [1.38787101e-01 1.11212899e-01 6.25000000e-01] [1.11212899e-01 3.75000000e-01 3.61212899e-01] [3.88787101e-01 6.25000000e-01 8.61212899e-01] [6.11212899e-01 1.25000000e-01 6.38787101e-01] [8.88787101e-01 8.75000000e-01 1.38787101e-01] [8.75000000e-01 1.38787101e-01 8.88787101e-01] [1.25000000e-01 6.38787101e-01 6.11212899e-01] [6.25000000e-01 8.61212899e-01 3.88787101e-01] [3.75000000e-01 3.61212899e-01 1.11212899e-01] [6.38787101e-01 6.11212899e-01 1.25000000e-01] [1.38787101e-01 8.88787101e-01 8.75000000e-01] [3.61212899e-01 1.11212899e-01 3.75000000e-01] [8.61212899e-01 3.88787101e-01 6.25000000e-01] [8.75000000e-01 6.38787101e-01 1.11212899e-01] [6.25000000e-01 3.61212899e-01 6.11212899e-01] [1.25000000e-01 1.38787101e-01 3.88787101e-01] [3.75000000e-01 8.61212899e-01 8.88787101e-01] [1.11212899e-01 8.75000000e-01 6.38787101e-01] [6.11212899e-01 6.25000000e-01 3.61212899e-01] [3.88787101e-01 1.25000000e-01 1.38787101e-01] [8.88787101e-01 3.75000000e-01 8.61212899e-01] [6.38787101e-01 1.11212899e-01 8.75000000e-01] [3.61212899e-01 6.11212899e-01 6.25000000e-01] [1.38787101e-01 3.88787101e-01 1.25000000e-01] [8.61212899e-01 8.88787101e-01 3.75000000e-01] [3.75000000e-01 1.38787101e-01 6.11212899e-01] [1.25000000e-01 8.61212899e-01 1.11212899e-01] [6.25000000e-01 6.38787101e-01 8.88787101e-01] [8.75000000e-01 3.61212899e-01 3.88787101e-01] [6.11212899e-01 3.75000000e-01 1.38787101e-01] [1.11212899e-01 1.25000000e-01 8.61212899e-01] [8.88787101e-01 6.25000000e-01 6.38787101e-01] [3.88787101e-01 8.75000000e-01 3.61212899e-01] [1.38787101e-01 6.11212899e-01 3.75000000e-01] [8.61212899e-01 1.11212899e-01 1.25000000e-01] [6.38787101e-01 8.88787101e-01 6.25000000e-01] [3.61212899e-01 3.88787101e-01 8.75000000e-01]] cellpar = Cell([[12.340049951461083, 4.814310153670655e-32, 3.2023887157797225e-32], [4.425963799013452e-32, 12.340049951461083, -7.916336736302215e-18], [-3.2800598171149025e-32, -7.916336736302088e-18, 12.340049951461083]]) forces = [[ 8.87266677e-32 -2.28154288e-31 -6.14749055e-31] [ 2.02803812e-31 -2.53504765e-32 3.80257147e-31] [-3.42231433e-31 4.05607624e-31 8.99025932e-32] [-1.67946907e-31 3.80257147e-32 4.81659053e-31] [ 2.02803812e-31 -1.01401906e-31 1.26752382e-32] [-1.26752382e-31 4.56308577e-31 -2.92729151e-49] [ 1.77453335e-31 -7.60514295e-32 1.01401906e-31] [ 2.02803812e-31 4.05607624e-31 -1.52102859e-31] [ 1.77453335e-31 7.35163818e-31 6.08411436e-31] [-4.05607624e-31 7.60514295e-32 4.05607624e-31] [ 2.02803812e-31 1.01401906e-31 -1.01401906e-31] [ 7.22488580e-31 -1.52102859e-31 3.67581909e-31] [ 2.02803812e-31 -7.60514295e-32 -2.02803812e-31] [ 5.52889315e-64 -2.02803812e-31 -4.81659053e-31] [-2.02803812e-31 -1.26752382e-31 8.13136532e-50] [-1.01401906e-31 4.05607624e-31 -2.02803812e-31] [-3.56441848e-11 -4.43633339e-32 -1.74284526e-31] [ 3.56441848e-11 1.39061026e-43 2.02803812e-31] [ 3.56441848e-11 1.01401906e-31 1.77453335e-31] [-3.56441848e-11 5.07009530e-32 -9.25009021e-44] [-1.01401906e-31 -3.56441848e-11 2.28663069e-29] [-3.13712147e-31 3.56441848e-11 -2.28536317e-29] [ 2.02803812e-31 3.56441848e-11 -2.28156060e-29] [-2.53504765e-32 -3.56441848e-11 2.27015288e-29] [-1.01401906e-31 2.27649050e-29 -3.56441848e-11] [ 1.26752382e-32 -2.30437602e-29 3.56441848e-11] [ 1.01401906e-31 -2.26635031e-29 3.56441848e-11] [ 4.11945243e-32 2.28663069e-29 -3.56441848e-11] [-2.53504765e-32 -3.56441848e-11 2.35349257e-29] [ 5.07009530e-32 3.56441848e-11 -2.27585674e-29] [-1.52102859e-31 3.56441848e-11 -2.24606993e-29] [-1.27843787e-43 -3.56441848e-11 2.29677088e-29] [-3.56441848e-11 4.43633339e-32 -1.26752382e-32] [ 3.56441848e-11 4.18282862e-31 -1.52102859e-31] [ 3.56441848e-11 1.01401906e-31 1.01401906e-31] [-3.56441848e-11 -1.01401906e-31 -2.02803812e-31] [-9.47443962e-44 -2.27649050e-29 3.56441848e-11] [ 1.01401906e-31 2.28156060e-29 -3.56441848e-11] [-9.50642869e-32 2.28916574e-29 -3.56441848e-11] [ 1.26752382e-31 -2.26635031e-29 3.56441848e-11] [ 3.56441848e-11 -3.54906671e-31 1.52102859e-31] [-3.56441848e-11 1.26752382e-31 -3.04205718e-31] [-3.56441848e-11 4.56308577e-31 -4.05607624e-31] [ 3.56441848e-11 -2.28154288e-31 5.07009530e-32] [ 1.27843787e-43 3.56441848e-11 -2.28663069e-29] [-3.04205718e-31 -3.56441848e-11 2.30184098e-29] [ 1.26752382e-32 -3.56441848e-11 2.29043326e-29] [ 1.27843787e-43 3.56441848e-11 -2.26635031e-29] [-1.39427621e-31 -2.31705126e-29 3.56441848e-11] [ 2.02803812e-31 2.26635031e-29 -3.56441848e-11] [ 3.80257147e-32 2.24353488e-29 -3.56441848e-11] [-5.07009530e-32 -2.30184098e-29 3.56441848e-11] [ 3.29556194e-31 3.56441848e-11 -2.29296831e-29] [-4.43633339e-31 -3.56441848e-11 2.28663069e-29] [-1.01401906e-31 -3.56441848e-11 2.27649050e-29] [-1.01401906e-31 3.56441848e-11 -2.28663069e-29] [ 3.56441848e-11 -1.52102859e-31 3.64413100e-31] [-3.56441848e-11 -1.01401906e-31 -5.57710483e-31] [-3.56441848e-11 -1.39061416e-43 4.05607624e-31] [ 3.56441848e-11 -1.52102859e-31 3.54906671e-31] [ 9.47443962e-44 2.27649050e-29 -3.56441848e-11] [-2.02803812e-31 -2.24606993e-29 3.56441848e-11] [-2.28154288e-31 -2.31451621e-29 3.56441848e-11] [-5.07009530e-32 2.30944612e-29 -3.56441848e-11] [-3.92932386e-31 -2.56868311e-10 2.56868311e-10] [-1.01401906e-31 2.56868311e-10 2.56868311e-10] [ 4.56308577e-31 -2.56868311e-10 -2.56868311e-10] [ 1.52102859e-31 2.56868311e-10 -2.56868311e-10] [ 2.56868311e-10 1.64683673e-28 -2.56868311e-10] [ 2.56868311e-10 -1.64949853e-28 2.56868311e-10] [-2.56868311e-10 1.64785074e-28 -2.56868311e-10] [-2.56868311e-10 -1.64823100e-28 2.56868311e-10] [-2.56868311e-10 2.56868311e-10 -1.65139981e-28] [ 2.56868311e-10 2.56868311e-10 -1.64645647e-28] [-2.56868311e-10 -2.56868311e-10 1.64785074e-28] [ 2.56868311e-10 -2.56868311e-10 1.64734373e-28] [-2.56868311e-10 1.64632972e-28 -2.56868311e-10] [ 2.56868311e-10 1.64582271e-28 -2.56868311e-10] [-2.56868311e-10 -1.64785074e-28 2.56868311e-10] [ 2.56868311e-10 -1.64594946e-28 2.56868311e-10] [ 4.05607624e-31 2.56868311e-10 2.56868311e-10] [ 1.60407233e-42 2.56868311e-10 -2.56868311e-10] [-9.50642869e-32 -2.56868311e-10 2.56868311e-10] [-2.38529359e-43 -2.56868311e-10 -2.56868311e-10] [ 2.56868311e-10 -2.56868311e-10 1.64810425e-28] [ 2.56868311e-10 2.56868311e-10 -1.64582271e-28] [-2.56868311e-10 -2.56868311e-10 1.64683673e-28] [-2.56868311e-10 2.56868311e-10 -1.64987878e-28] [-1.01401906e-30 2.56868311e-10 -2.56868311e-10] [-3.04205718e-31 -2.56868311e-10 -2.56868311e-10] [ 4.30958100e-31 2.56868311e-10 2.56868311e-10] [-1.01401906e-31 -2.56868311e-10 2.56868311e-10] [-2.56868311e-10 -1.63897808e-28 2.56868311e-10] [-2.56868311e-10 1.64480869e-28 -2.56868311e-10] [ 2.56868311e-10 -1.64582271e-28 2.56868311e-10] [ 2.56868311e-10 1.64556920e-28 -2.56868311e-10] [ 2.56868311e-10 -2.56868311e-10 1.63973859e-28] [-2.56868311e-10 -2.56868311e-10 1.65279409e-28] [ 2.56868311e-10 2.56868311e-10 -1.64987878e-28] [-2.56868311e-10 2.56868311e-10 -1.64683673e-28] [-4.05607624e-31 2.56868311e-10 -2.56868311e-10] [-2.02803812e-31 -2.56868311e-10 -2.56868311e-10] [-5.07009530e-31 2.56868311e-10 2.56868311e-10] [ 1.52102859e-31 -2.56868311e-10 2.56868311e-10] [-2.56868311e-10 -1.64455518e-28 2.56868311e-10] [-2.56868311e-10 1.64785074e-28 -2.56868311e-10] [ 2.56868311e-10 -1.64202013e-28 2.56868311e-10] [ 2.56868311e-10 1.65139981e-28 -2.56868311e-10] [ 2.56868311e-10 -2.56868311e-10 1.64759724e-28] [-2.56868311e-10 -2.56868311e-10 1.65190682e-28] [ 2.56868311e-10 2.56868311e-10 -1.64430168e-28] [-2.56868311e-10 2.56868311e-10 -1.64075261e-28]] stress = [ 1.12416869e-11 1.12416869e-11 1.12416869e-11 2.30092379e-29 -1.07925821e-34 -3.07135958e-52] energy per atom = -3.4318226357569115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0