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 12:23:43 -347.295946 2.340909 BFGS: 1 12:23:44 -348.941571 2.293753 BFGS: 2 12:23:45 -350.845552 2.237144 BFGS: 3 12:23:47 -352.379212 2.189688 BFGS: 4 12:23:48 -353.664110 2.148353 BFGS: 5 12:23:49 -354.758981 2.111571 BFGS: 6 12:23:50 -355.696986 2.078442 BFGS: 7 12:23:52 -356.501280 2.048380 BFGS: 8 12:23:53 -357.191331 2.020967 BFGS: 9 12:23:54 -357.784999 1.995882 BFGS: 10 12:23:55 -358.298799 1.972869 BFGS: 11 12:23:57 -358.747566 1.951702 BFGS: 12 12:23:58 -359.144159 1.932169 BFGS: 13 12:23:59 -359.499393 1.914051 BFGS: 14 12:24:00 -359.822175 1.897128 BFGS: 15 12:24:01 -360.119729 1.881185 BFGS: 16 12:24:02 -360.397847 1.866029 BFGS: 17 12:24:04 -360.661119 1.851494 BFGS: 18 12:24:05 -360.913139 1.837441 BFGS: 19 12:24:06 -361.156692 1.823762 BFGS: 20 12:24:07 -361.393906 1.810374 BFGS: 21 12:24:08 -361.626401 1.797213 BFGS: 22 12:24:09 -361.855397 1.784232 BFGS: 23 12:24:11 -362.081808 1.771395 BFGS: 24 12:24:12 -362.306318 1.758678 BFGS: 25 12:24:13 -362.529435 1.746059 BFGS: 26 12:24:14 -362.751533 1.733525 BFGS: 27 12:24:15 -362.972887 1.721064 BFGS: 28 12:24:16 -363.193698 1.708670 BFGS: 29 12:24:17 -363.414106 1.696334 BFGS: 30 12:24:18 -363.634211 1.684054 BFGS: 31 12:24:20 -363.854078 1.671825 BFGS: 32 12:24:21 -364.073747 1.659644 BFGS: 33 12:24:22 -364.293237 1.647510 BFGS: 34 12:24:23 -364.512556 1.635420 BFGS: 35 12:24:24 -364.731695 1.623375 BFGS: 36 12:24:26 -364.950641 1.611371 BFGS: 37 12:24:27 -365.169373 1.599410 BFGS: 38 12:24:28 -365.387862 1.587489 BFGS: 39 12:24:29 -365.606079 1.575608 BFGS: 40 12:24:30 -365.823990 1.563767 BFGS: 41 12:24:31 -366.041560 1.551964 BFGS: 42 12:24:32 -366.258751 1.540200 BFGS: 43 12:24:33 -366.475525 1.528474 BFGS: 44 12:24:34 -366.691844 1.516784 BFGS: 45 12:24:36 -366.907669 1.505131 BFGS: 46 12:24:37 -367.122962 1.493513 BFGS: 47 12:24:38 -367.337684 1.481930 BFGS: 48 12:24:39 -367.551797 1.470382 BFGS: 49 12:24:40 -367.765265 1.458866 BFGS: 50 12:24:41 -367.978051 1.447383 BFGS: 51 12:24:42 -368.190119 1.435932 BFGS: 52 12:24:43 -368.401435 1.424511 BFGS: 53 12:24:45 -368.611965 1.413120 BFGS: 54 12:24:46 -368.821677 1.401757 BFGS: 55 12:24:47 -369.030540 1.390422 BFGS: 56 12:24:48 -369.238522 1.379114 BFGS: 57 12:24:49 -369.445594 1.367832 BFGS: 58 12:24:50 -369.651729 1.356575 BFGS: 59 12:24:51 -369.856898 1.345341 BFGS: 60 12:24:52 -370.061075 1.334131 BFGS: 61 12:24:54 -370.264236 1.322942 BFGS: 62 12:24:55 -370.466355 1.311774 BFGS: 63 12:24:56 -370.667410 1.300626 BFGS: 64 12:24:58 -370.867377 1.289497 BFGS: 65 12:24:59 -371.066235 1.278387 BFGS: 66 12:25:00 -371.263963 1.267293 BFGS: 67 12:25:01 -371.460541 1.256217 BFGS: 68 12:25:03 -371.655948 1.245156 BFGS: 69 12:25:04 -371.850167 1.234111 BFGS: 70 12:25:05 -372.043179 1.223080 BFGS: 71 12:25:06 -372.234967 1.212063 BFGS: 72 12:25:07 -372.425512 1.201059 BFGS: 73 12:25:09 -372.614799 1.190068 BFGS: 74 12:25:10 -372.802812 1.179090 BFGS: 75 12:25:11 -372.989535 1.168124 BFGS: 76 12:25:12 -373.174953 1.157170 BFGS: 77 12:25:13 -373.359051 1.146227 BFGS: 78 12:25:14 -373.541814 1.135297 BFGS: 79 12:25:16 -373.723230 1.124377 BFGS: 80 12:25:17 -373.903284 1.113470 BFGS: 81 12:25:18 -374.081964 1.102574 BFGS: 82 12:25:19 -374.259256 1.091690 BFGS: 83 12:25:20 -374.435149 1.080818 BFGS: 84 12:25:21 -374.609630 1.069959 BFGS: 85 12:25:22 -374.782688 1.059113 BFGS: 86 12:25:23 -374.954312 1.048280 BFGS: 87 12:25:24 -375.124490 1.037461 BFGS: 88 12:25:25 -375.293213 1.026656 BFGS: 89 12:25:26 -375.460469 1.015867 BFGS: 90 12:25:27 -375.626250 1.005093 BFGS: 91 12:25:28 -375.790546 0.994336 BFGS: 92 12:25:29 -375.953347 0.983596 BFGS: 93 12:25:30 -376.114645 0.972874 BFGS: 94 12:25:31 -376.274432 0.962171 BFGS: 95 12:25:33 -376.432700 0.951488 BFGS: 96 12:25:34 -376.589441 0.940825 BFGS: 97 12:25:35 -376.744647 0.930184 BFGS: 98 12:25:36 -376.898312 0.919566 BFGS: 99 12:25:37 -377.050429 0.908970 BFGS: 100 12:25:38 -377.200992 0.898399 BFGS: 101 12:25:40 -377.349994 0.887853 BFGS: 102 12:25:41 -377.497431 0.877333 BFGS: 103 12:25:42 -377.643297 0.866839 BFGS: 104 12:25:43 -377.787586 0.856374 BFGS: 105 12:25:44 -377.930295 0.845937 BFGS: 106 12:25:46 -378.071419 0.835530 BFGS: 107 12:25:47 -378.210954 0.825153 BFGS: 108 12:25:48 -378.348896 0.814807 BFGS: 109 12:25:49 -378.485242 0.804494 BFGS: 110 12:25:51 -378.619989 0.794212 BFGS: 111 12:25:52 -378.753134 0.783965 BFGS: 112 12:25:53 -378.884675 0.773751 BFGS: 113 12:25:54 -379.014609 0.763572 BFGS: 114 12:25:55 -379.142935 0.753428 BFGS: 115 12:25:56 -379.269652 0.743320 BFGS: 116 12:25:58 -379.394757 0.733248 BFGS: 117 12:25:59 -379.518251 0.723213 BFGS: 118 12:26:00 -379.640131 0.713215 BFGS: 119 12:26:01 -379.760399 0.703255 BFGS: 120 12:26:02 -379.879053 0.693333 BFGS: 121 12:26:03 -379.996095 0.683449 BFGS: 122 12:26:05 -380.111523 0.673603 BFGS: 123 12:26:06 -380.225340 0.663795 BFGS: 124 12:26:07 -380.337546 0.654026 BFGS: 125 12:26:08 -380.448142 0.644295 BFGS: 126 12:26:10 -380.557130 0.634603 BFGS: 127 12:26:11 -380.664511 0.624949 BFGS: 128 12:26:12 -380.770287 0.615333 BFGS: 129 12:26:14 -380.874461 0.605755 BFGS: 130 12:26:15 -380.977034 0.596214 BFGS: 131 12:26:16 -381.078009 0.586710 BFGS: 132 12:26:17 -381.177390 0.577242 BFGS: 133 12:26:19 -381.275178 0.567811 BFGS: 134 12:26:20 -381.371378 0.558415 BFGS: 135 12:26:21 -381.465991 0.549053 BFGS: 136 12:26:22 -381.559022 0.539725 BFGS: 137 12:26:23 -381.650475 0.530430 BFGS: 138 12:26:24 -381.740315 0.521182 BFGS: 139 12:26:26 -381.828626 0.511948 BFGS: 140 12:26:27 -381.915369 0.502744 BFGS: 141 12:26:28 -382.000547 0.493569 BFGS: 142 12:26:29 -382.084166 0.484421 BFGS: 143 12:26:30 -382.166228 0.475300 BFGS: 144 12:26:32 -382.246739 0.466204 BFGS: 145 12:26:33 -382.325702 0.457131 BFGS: 146 12:26:34 -382.403122 0.448080 BFGS: 147 12:26:35 -382.479002 0.439049 BFGS: 148 12:26:37 -382.553346 0.430038 BFGS: 149 12:26:38 -382.626159 0.421044 BFGS: 150 12:26:39 -382.697444 0.412066 BFGS: 151 12:26:41 -382.767206 0.403103 BFGS: 152 12:26:42 -382.835447 0.394152 BFGS: 153 12:26:43 -382.902172 0.385212 BFGS: 154 12:26:44 -382.967383 0.376283 BFGS: 155 12:26:46 -383.031085 0.367361 BFGS: 156 12:26:47 -383.093280 0.358446 BFGS: 157 12:26:48 -383.153972 0.349536 BFGS: 158 12:26:49 -383.213162 0.340630 BFGS: 159 12:26:51 -383.270854 0.331727 BFGS: 160 12:26:52 -383.327049 0.322824 BFGS: 161 12:26:53 -383.381751 0.313923 BFGS: 162 12:26:55 -383.434960 0.305020 BFGS: 163 12:26:56 -383.486679 0.296116 BFGS: 164 12:26:57 -383.536910 0.287209 BFGS: 165 12:26:58 -383.585653 0.278300 BFGS: 166 12:27:00 -383.632909 0.269387 BFGS: 167 12:27:01 -383.678680 0.260470 BFGS: 168 12:27:02 -383.722966 0.251550 BFGS: 169 12:27:04 -383.765768 0.242627 BFGS: 170 12:27:05 -383.807087 0.233700 BFGS: 171 12:27:06 -383.846922 0.224771 BFGS: 172 12:27:07 -383.885274 0.215841 BFGS: 173 12:27:08 -383.922144 0.206909 BFGS: 174 12:27:09 -383.957530 0.197978 BFGS: 175 12:27:11 -383.991078 0.189191 BFGS: 176 12:27:12 -384.023498 0.180260 BFGS: 177 12:27:13 -384.054438 0.171336 BFGS: 178 12:27:15 -384.083897 0.162419 BFGS: 179 12:27:16 -384.111875 0.153514 BFGS: 180 12:27:17 -384.138373 0.144622 BFGS: 181 12:27:18 -384.163389 0.135747 BFGS: 182 12:27:20 -384.186925 0.126892 BFGS: 183 12:27:21 -384.208981 0.118060 BFGS: 184 12:27:22 -384.229558 0.109254 BFGS: 185 12:27:24 -384.248658 0.100480 BFGS: 186 12:27:25 -384.266280 0.091740 BFGS: 187 12:27:26 -384.282427 0.083038 BFGS: 188 12:27:28 -384.297101 0.074380 BFGS: 189 12:27:29 -384.310303 0.065770 BFGS: 190 12:27:30 -384.322036 0.057211 BFGS: 191 12:27:31 -384.332302 0.048709 BFGS: 192 12:27:33 -384.341102 0.041371 BFGS: 193 12:27:34 -384.348440 0.036673 BFGS: 194 12:27:35 -384.354316 0.031873 BFGS: 195 12:27:36 -384.358732 0.026933 BFGS: 196 12:27:37 -384.361688 0.021786 BFGS: 197 12:27:39 -384.363183 0.016269 BFGS: 198 12:27:40 -384.363412 0.013230 BFGS: 199 12:27:41 -384.363480 0.012157 BFGS: 200 12:27:42 -384.363840 0.005806 BFGS: 201 12:27:43 -384.364040 0.003029 BFGS: 202 12:27:45 -384.364122 0.001660 BFGS: 203 12:27:46 -384.364131 0.001310 BFGS: 204 12:27:47 -384.364133 0.001052 BFGS: 205 12:27:48 -384.364134 0.000612 BFGS: 206 12:27:49 -384.364135 0.000259 BFGS: 207 12:27:51 -384.364135 0.000050 BFGS: 208 12:27:52 -384.364135 0.000009 BFGS: 209 12:27:53 -384.364135 0.000001 BFGS: 210 12:27:54 -384.364135 0.000000 BFGS: 211 12:27:56 -384.364135 0.000000 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