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 15:40:42 -347.295946 2.340909 BFGS: 1 15:40:42 -348.941571 2.293753 BFGS: 2 15:40:43 -350.845552 2.237144 BFGS: 3 15:40:43 -352.379212 2.189688 BFGS: 4 15:40:43 -353.664110 2.148353 BFGS: 5 15:40:43 -354.758981 2.111571 BFGS: 6 15:40:44 -355.696986 2.078442 BFGS: 7 15:40:44 -356.501280 2.048380 BFGS: 8 15:40:44 -357.191331 2.020967 BFGS: 9 15:40:45 -357.784999 1.995882 BFGS: 10 15:40:46 -358.298799 1.972869 BFGS: 11 15:40:46 -358.747566 1.951702 BFGS: 12 15:40:47 -359.144159 1.932169 BFGS: 13 15:40:47 -359.499393 1.914051 BFGS: 14 15:40:48 -359.822175 1.897128 BFGS: 15 15:40:48 -360.119729 1.881185 BFGS: 16 15:40:49 -360.397847 1.866029 BFGS: 17 15:40:50 -360.661119 1.851494 BFGS: 18 15:40:51 -360.913139 1.837441 BFGS: 19 15:40:52 -361.156692 1.823762 BFGS: 20 15:40:52 -361.393906 1.810374 BFGS: 21 15:40:53 -361.626401 1.797213 BFGS: 22 15:40:54 -361.855397 1.784232 BFGS: 23 15:40:54 -362.081808 1.771395 BFGS: 24 15:40:55 -362.306318 1.758678 BFGS: 25 15:40:55 -362.529435 1.746059 BFGS: 26 15:40:56 -362.751533 1.733525 BFGS: 27 15:40:56 -362.972887 1.721064 BFGS: 28 15:40:57 -363.193698 1.708670 BFGS: 29 15:40:57 -363.414106 1.696334 BFGS: 30 15:40:58 -363.634211 1.684054 BFGS: 31 15:40:58 -363.854078 1.671825 BFGS: 32 15:40:59 -364.073747 1.659644 BFGS: 33 15:41:00 -364.293237 1.647510 BFGS: 34 15:41:01 -364.512556 1.635420 BFGS: 35 15:41:01 -364.731695 1.623375 BFGS: 36 15:41:02 -364.950641 1.611371 BFGS: 37 15:41:02 -365.169373 1.599410 BFGS: 38 15:41:03 -365.387862 1.587489 BFGS: 39 15:41:03 -365.606079 1.575608 BFGS: 40 15:41:04 -365.823990 1.563767 BFGS: 41 15:41:04 -366.041560 1.551964 BFGS: 42 15:41:05 -366.258751 1.540200 BFGS: 43 15:41:05 -366.475525 1.528474 BFGS: 44 15:41:06 -366.691844 1.516784 BFGS: 45 15:41:06 -366.907669 1.505131 BFGS: 46 15:41:07 -367.122962 1.493513 BFGS: 47 15:41:07 -367.337684 1.481930 BFGS: 48 15:41:08 -367.551797 1.470382 BFGS: 49 15:41:08 -367.765265 1.458866 BFGS: 50 15:41:09 -367.978051 1.447383 BFGS: 51 15:41:09 -368.190119 1.435932 BFGS: 52 15:41:09 -368.401435 1.424511 BFGS: 53 15:41:10 -368.611965 1.413120 BFGS: 54 15:41:11 -368.821677 1.401757 BFGS: 55 15:41:11 -369.030540 1.390422 BFGS: 56 15:41:12 -369.238522 1.379114 BFGS: 57 15:41:13 -369.445594 1.367832 BFGS: 58 15:41:13 -369.651729 1.356575 BFGS: 59 15:41:13 -369.856898 1.345341 BFGS: 60 15:41:14 -370.061075 1.334131 BFGS: 61 15:41:14 -370.264236 1.322942 BFGS: 62 15:41:15 -370.466355 1.311774 BFGS: 63 15:41:15 -370.667410 1.300626 BFGS: 64 15:41:15 -370.867377 1.289497 BFGS: 65 15:41:16 -371.066235 1.278387 BFGS: 66 15:41:16 -371.263963 1.267293 BFGS: 67 15:41:17 -371.460541 1.256217 BFGS: 68 15:41:18 -371.655948 1.245156 BFGS: 69 15:41:18 -371.850167 1.234111 BFGS: 70 15:41:19 -372.043179 1.223080 BFGS: 71 15:41:20 -372.234967 1.212063 BFGS: 72 15:41:20 -372.425512 1.201059 BFGS: 73 15:41:21 -372.614799 1.190068 BFGS: 74 15:41:21 -372.802812 1.179090 BFGS: 75 15:41:21 -372.989535 1.168124 BFGS: 76 15:41:22 -373.174953 1.157170 BFGS: 77 15:41:22 -373.359051 1.146227 BFGS: 78 15:41:23 -373.541814 1.135297 BFGS: 79 15:41:23 -373.723230 1.124377 BFGS: 80 15:41:23 -373.903284 1.113470 BFGS: 81 15:41:24 -374.081964 1.102574 BFGS: 82 15:41:25 -374.259256 1.091690 BFGS: 83 15:41:25 -374.435149 1.080818 BFGS: 84 15:41:26 -374.609630 1.069959 BFGS: 85 15:41:27 -374.782688 1.059113 BFGS: 86 15:41:27 -374.954312 1.048280 BFGS: 87 15:41:28 -375.124490 1.037461 BFGS: 88 15:41:28 -375.293213 1.026656 BFGS: 89 15:41:29 -375.460469 1.015867 BFGS: 90 15:41:29 -375.626250 1.005093 BFGS: 91 15:41:29 -375.790546 0.994336 BFGS: 92 15:41:30 -375.953347 0.983596 BFGS: 93 15:41:30 -376.114645 0.972874 BFGS: 94 15:41:32 -376.274432 0.962171 BFGS: 95 15:41:32 -376.432700 0.951488 BFGS: 96 15:41:33 -376.589441 0.940825 BFGS: 97 15:41:33 -376.744647 0.930184 BFGS: 98 15:41:34 -376.898312 0.919566 BFGS: 99 15:41:34 -377.050429 0.908970 BFGS: 100 15:41:34 -377.200992 0.898399 BFGS: 101 15:41:35 -377.349994 0.887853 BFGS: 102 15:41:35 -377.497431 0.877333 BFGS: 103 15:41:35 -377.643297 0.866839 BFGS: 104 15:41:36 -377.787586 0.856374 BFGS: 105 15:41:36 -377.930295 0.845937 BFGS: 106 15:41:37 -378.071419 0.835530 BFGS: 107 15:41:38 -378.210954 0.825153 BFGS: 108 15:41:39 -378.348896 0.814807 BFGS: 109 15:41:39 -378.485242 0.804494 BFGS: 110 15:41:40 -378.619989 0.794212 BFGS: 111 15:41:41 -378.753134 0.783965 BFGS: 112 15:41:41 -378.884675 0.773751 BFGS: 113 15:41:42 -379.014609 0.763572 BFGS: 114 15:41:43 -379.142935 0.753428 BFGS: 115 15:41:43 -379.269652 0.743320 BFGS: 116 15:41:44 -379.394757 0.733248 BFGS: 117 15:41:44 -379.518251 0.723213 BFGS: 118 15:41:44 -379.640131 0.713215 BFGS: 119 15:41:45 -379.760399 0.703255 BFGS: 120 15:41:45 -379.879053 0.693333 BFGS: 121 15:41:46 -379.996095 0.683449 BFGS: 122 15:41:46 -380.111523 0.673603 BFGS: 123 15:41:47 -380.225340 0.663795 BFGS: 124 15:41:47 -380.337546 0.654026 BFGS: 125 15:41:47 -380.448142 0.644295 BFGS: 126 15:41:48 -380.557130 0.634603 BFGS: 127 15:41:48 -380.664511 0.624949 BFGS: 128 15:41:48 -380.770287 0.615333 BFGS: 129 15:41:49 -380.874461 0.605755 BFGS: 130 15:41:49 -380.977034 0.596214 BFGS: 131 15:41:50 -381.078009 0.586710 BFGS: 132 15:41:50 -381.177390 0.577242 BFGS: 133 15:41:50 -381.275178 0.567811 BFGS: 134 15:41:51 -381.371378 0.558415 BFGS: 135 15:41:51 -381.465991 0.549053 BFGS: 136 15:41:51 -381.559022 0.539725 BFGS: 137 15:41:51 -381.650475 0.530430 BFGS: 138 15:41:52 -381.740315 0.521182 BFGS: 139 15:41:53 -381.828626 0.511948 BFGS: 140 15:41:53 -381.915369 0.502744 BFGS: 141 15:41:54 -382.000547 0.493569 BFGS: 142 15:41:54 -382.084166 0.484421 BFGS: 143 15:41:55 -382.166228 0.475300 BFGS: 144 15:41:56 -382.246739 0.466204 BFGS: 145 15:41:56 -382.325702 0.457131 BFGS: 146 15:41:57 -382.403122 0.448080 BFGS: 147 15:41:57 -382.479002 0.439049 BFGS: 148 15:41:57 -382.553346 0.430038 BFGS: 149 15:41:58 -382.626159 0.421044 BFGS: 150 15:41:58 -382.697444 0.412066 BFGS: 151 15:41:59 -382.767206 0.403103 BFGS: 152 15:41:59 -382.835447 0.394152 BFGS: 153 15:42:00 -382.902172 0.385212 BFGS: 154 15:42:00 -382.967383 0.376283 BFGS: 155 15:42:01 -383.031085 0.367361 BFGS: 156 15:42:01 -383.093280 0.358446 BFGS: 157 15:42:02 -383.153972 0.349536 BFGS: 158 15:42:02 -383.213162 0.340630 BFGS: 159 15:42:03 -383.270854 0.331727 BFGS: 160 15:42:03 -383.327049 0.322824 BFGS: 161 15:42:03 -383.381751 0.313923 BFGS: 162 15:42:03 -383.434960 0.305020 BFGS: 163 15:42:04 -383.486679 0.296116 BFGS: 164 15:42:04 -383.536910 0.287209 BFGS: 165 15:42:04 -383.585653 0.278300 BFGS: 166 15:42:04 -383.632909 0.269387 BFGS: 167 15:42:04 -383.678680 0.260470 BFGS: 168 15:42:05 -383.722966 0.251550 BFGS: 169 15:42:05 -383.765768 0.242627 BFGS: 170 15:42:05 -383.807087 0.233700 BFGS: 171 15:42:05 -383.846922 0.224771 BFGS: 172 15:42:06 -383.885274 0.215841 BFGS: 173 15:42:06 -383.922144 0.206909 BFGS: 174 15:42:06 -383.957530 0.197978 BFGS: 175 15:42:06 -383.991078 0.189191 BFGS: 176 15:42:07 -384.023498 0.180260 BFGS: 177 15:42:07 -384.054438 0.171336 BFGS: 178 15:42:07 -384.083897 0.162419 BFGS: 179 15:42:07 -384.111875 0.153514 BFGS: 180 15:42:07 -384.138373 0.144622 BFGS: 181 15:42:08 -384.163389 0.135747 BFGS: 182 15:42:08 -384.186925 0.126892 BFGS: 183 15:42:08 -384.208981 0.118060 BFGS: 184 15:42:08 -384.229558 0.109254 BFGS: 185 15:42:08 -384.248658 0.100480 BFGS: 186 15:42:09 -384.266280 0.091740 BFGS: 187 15:42:09 -384.282427 0.083038 BFGS: 188 15:42:10 -384.297101 0.074380 BFGS: 189 15:42:10 -384.310303 0.065770 BFGS: 190 15:42:10 -384.322036 0.057211 BFGS: 191 15:42:11 -384.332302 0.048709 BFGS: 192 15:42:11 -384.341102 0.041371 BFGS: 193 15:42:11 -384.348440 0.036673 BFGS: 194 15:42:12 -384.354316 0.031873 BFGS: 195 15:42:12 -384.358732 0.026933 BFGS: 196 15:42:12 -384.361688 0.021786 BFGS: 197 15:42:13 -384.363183 0.016269 BFGS: 198 15:42:13 -384.363412 0.013230 BFGS: 199 15:42:14 -384.363480 0.012157 BFGS: 200 15:42:14 -384.363840 0.005806 BFGS: 201 15:42:14 -384.364040 0.003029 BFGS: 202 15:42:15 -384.364122 0.001660 BFGS: 203 15:42:15 -384.364131 0.001310 BFGS: 204 15:42:15 -384.364133 0.001052 BFGS: 205 15:42:16 -384.364134 0.000612 BFGS: 206 15:42:16 -384.364135 0.000259 BFGS: 207 15:42:17 -384.364135 0.000050 BFGS: 208 15:42:17 -384.364135 0.000009 BFGS: 209 15:42:18 -384.364135 0.000001 BFGS: 210 15:42:18 -384.364135 0.000000 BFGS: 211 15:42:18 -384.364135 0.000000 Minimization converged after 211 steps. Maximum force component: 2.568640832817276e-10 eV/Angstrom Maximum stress component: 1.1241822441068881e-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 = [[0.00000000e+00 0.00000000e+00 6.41976648e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.17458426e-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] [0.00000000e+00 5.00000000e-01 3.96860528e-33] [5.00000000e-01 0.00000000e+00 1.46370676e-32] [0.00000000e+00 0.00000000e+00 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 5.36520122e-33 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 0.00000000e+00] [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 3.04300382e-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 3.25496840e-32 2.50000000e-01] [2.14938784e-02 5.00000000e-01 7.50000000e-01] [9.78506122e-01 0.00000000e+00 7.50000000e-01] [3.78762165e-32 2.50000000e-01 5.21493878e-01] [5.00000000e-01 2.50000000e-01 4.78506122e-01] [0.00000000e+00 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 1.37918422e-32 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 3.78746481e-32] [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] [3.33580756e-33 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 2.13310705e-32] [2.50000000e-01 9.78506122e-01 5.00000000e-01] [2.50000000e-01 2.14938784e-02 0.00000000e+00] [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, 1.1185259673696357e-31, 4.4071226920467154e-32], [1.5202682983399245e-31, 12.340049951461083, -7.096356124258377e-20], [-4.328786883358586e-32, -7.096356124247094e-20, 12.340049951461083]]) forces = [[ 1.26752382e-31 1.26752382e-30 3.04205718e-31] [-6.08411436e-31 4.56308577e-31 -5.07009530e-31] [-1.52102859e-31 -3.16880956e-31 5.32360006e-31] [ 1.11542097e-30 7.60514295e-31 -2.53504765e-31] [-1.01401906e-31 -8.11215248e-31 6.84462865e-31] [-2.53504765e-31 -4.05607624e-31 -1.11542097e-30] [-1.01401906e-31 2.53504765e-31 2.02803812e-31] [-4.05607624e-31 5.07009530e-31 -8.11215248e-31] [ 1.29287430e-30 2.53504765e-31 6.33761912e-32] [-1.01401906e-31 2.28154288e-31 -3.54906671e-31] [ 1.52102859e-31 1.41962668e-30 -8.61916201e-31] [-1.52102859e-31 4.56308577e-31 4.56308577e-31] [ 1.23103805e-62 9.12617154e-31 -3.04205718e-31] [ 8.92687353e-63 8.11215248e-31 3.04205718e-31] [ 4.56308577e-31 -9.88668583e-31 -1.01401906e-31] [ 9.12617154e-31 -1.01401906e-30 2.02803812e-31] [-3.56455845e-11 -1.39427621e-31 -6.59112389e-31] [ 3.56455845e-11 3.23098462e-43 5.07009530e-31] [ 3.56455845e-11 -1.39427621e-31 -5.07009530e-32] [-3.56455845e-11 2.02803812e-31 -2.18014098e-30] [-1.01401906e-30 -3.56455845e-11 1.03584106e-31] [ 8.87266677e-31 3.56455845e-11 2.00621612e-31] [-8.61916201e-31 3.56455845e-11 -3.57088870e-31] [-1.31822478e-30 -3.56455845e-11 -4.35113520e-31] [-5.57710483e-31 -9.92197065e-32 -3.56455845e-11] [-4.18282862e-31 -1.03584106e-31 3.56455845e-11] [ 2.02803812e-31 -6.61294588e-31 3.56455845e-11] [-1.01085025e-30 -1.16393972e-30 -3.56455845e-11] [-1.26752382e-31 -3.56455845e-11 1.63791487e-31] [-5.07009530e-31 3.56455845e-11 -6.10593635e-31] [ 1.52102859e-31 3.56455845e-11 9.92197065e-32] [ 1.01401906e-31 -3.56455845e-11 -2.00621612e-31] [-3.56455845e-11 -4.56308577e-31 -3.04205718e-31] [ 3.56455845e-11 2.53504765e-31 2.28154288e-31] [ 3.56455845e-11 -4.05607624e-31 -1.26752382e-30] [-3.56455845e-11 7.09813342e-31 -5.07009530e-32] [ 1.01401906e-30 4.54126377e-31 3.56455845e-11] [-1.01401906e-31 3.06387918e-31 -3.56455845e-11] [-4.43633339e-32 1.79635535e-31 -3.56455845e-11] [-3.80257147e-31 -2.55686965e-31 3.56455845e-11] [ 3.56455845e-11 5.22259426e-31 2.53504765e-31] [-3.56455845e-11 6.59112389e-31 5.07009530e-32] [-3.56455845e-11 -1.39427621e-31 -1.01401906e-31] [ 3.56455845e-11 5.57710483e-31 1.01401906e-31] [ 3.04205718e-31 3.56455845e-11 4.85187535e-32] [-4.39146133e-43 -3.56455845e-11 8.38747924e-31] [-1.01401906e-31 -3.56455845e-11 5.59892682e-31] [-5.07009530e-32 3.56455845e-11 -1.16259344e-31] [ 1.52102859e-31 -2.04986012e-31 3.56455845e-11] [ 2.78855241e-31 5.28831525e-32 -3.56455845e-11] [-1.52102859e-31 1.54285059e-31 -3.56455845e-11] [ 1.74284526e-31 4.85187535e-32 3.56455845e-11] [-3.04205718e-31 3.56455845e-11 -5.28831525e-32] [ 3.54906671e-31 -3.56455845e-11 1.03584106e-31] [-3.04205718e-31 -3.56455845e-11 5.28831525e-32] [-1.01401906e-31 3.56455845e-11 -4.58490776e-31] [ 3.56455845e-11 2.02803812e-31 3.04205718e-31] [-3.56455845e-11 -6.08411436e-31 -1.27304558e-43] [-3.56455845e-11 -2.53504765e-32 3.04205718e-31] [ 3.56455845e-11 1.01401906e-31 1.01401906e-31] [-5.07009530e-32 2.04986012e-31 -3.56455845e-11] [-2.53504765e-31 9.92197065e-32 3.56455845e-11] [-1.01401906e-31 1.49920659e-31 3.56455845e-11] [ 1.01401906e-31 6.10593635e-31 -3.56455845e-11] [-3.54906671e-31 -2.56864083e-10 2.56864083e-10] [-8.11215248e-31 2.56864083e-10 2.56864083e-10] [ 7.09813342e-31 -2.56864083e-10 -2.56864083e-10] [-1.52102859e-31 2.56864083e-10 -2.56864083e-10] [ 2.56864083e-10 1.47714071e-30 -2.56864083e-10] [ 2.56864083e-10 -1.26166166e-30 2.56864083e-10] [-2.56864083e-10 7.16626412e-31 -2.56864083e-10] [-2.56864083e-10 -1.73064547e-30 2.56864083e-10] [-2.56864083e-10 2.56864083e-10 -1.42643975e-30] [ 2.56864083e-10 2.56864083e-10 -4.63121647e-31] [-2.56864083e-10 -2.56864083e-10 1.12223404e-30] [ 2.56864083e-10 -2.56864083e-10 1.31870023e-30] [-2.56864083e-10 1.17293499e-30 -2.56864083e-10] [ 2.56864083e-10 1.47714071e-30 -2.56864083e-10] [-2.56864083e-10 -1.55319214e-30 2.56864083e-10] [ 2.56864083e-10 -1.47714071e-30 2.56864083e-10] [-7.09813342e-31 2.56864083e-10 2.56864083e-10] [ 1.77453335e-31 2.56864083e-10 -2.56864083e-10] [-1.52102859e-31 -2.56864083e-10 2.56864083e-10] [ 4.30958100e-31 -2.56864083e-10 -2.56864083e-10] [ 2.56864083e-10 -2.56864083e-10 1.37573880e-30] [ 2.56864083e-10 2.56864083e-10 -1.58488023e-30] [-2.56864083e-10 -2.56864083e-10 1.17293499e-30] [-2.56864083e-10 2.56864083e-10 -1.35038832e-30] [-1.52102859e-31 2.56864083e-10 -2.56864083e-10] [-4.81659053e-31 -2.56864083e-10 -2.56864083e-10] [-5.57710483e-31 2.56864083e-10 2.56864083e-10] [-2.59842384e-31 -2.56864083e-10 2.56864083e-10] [-2.56864083e-10 -6.15224506e-31 2.56864083e-10] [-2.56864083e-10 1.07153308e-30 -2.56864083e-10] [ 2.56864083e-10 -1.22363594e-30 2.56864083e-10] [ 2.56864083e-10 1.62924357e-30 -2.56864083e-10] [ 2.56864083e-10 -2.56864083e-10 1.50882880e-30] [-2.56864083e-10 -2.56864083e-10 1.45179023e-30] [ 2.56864083e-10 2.56864083e-10 -1.47714071e-30] [-2.56864083e-10 2.56864083e-10 -1.88274833e-30] [-1.01401906e-31 2.56864083e-10 -2.56864083e-10] [ 4.30958100e-31 -2.56864083e-10 -2.56864083e-10] [ 1.80622145e-31 2.56864083e-10 2.56864083e-10] [-4.05607624e-31 -2.56864083e-10 2.56864083e-10] [-2.56864083e-10 -1.28701213e-30 2.56864083e-10] [-2.56864083e-10 1.83204738e-30 -2.56864083e-10] [ 2.56864083e-10 -1.67994452e-30 2.56864083e-10] [ 2.56864083e-10 1.19828547e-30 -2.56864083e-10] [ 2.56864083e-10 -2.56864083e-10 1.78134642e-30] [-2.56864083e-10 -2.56864083e-10 1.29651856e-30] [ 2.56864083e-10 2.56864083e-10 -1.22363594e-30] [-2.56864083e-10 2.56864083e-10 -1.47714071e-30]] stress = [1.12418224e-11 1.12418224e-11 1.12418224e-11 9.79168615e-30 5.39629105e-35 1.72176642e-53] energy per atom = -3.431822635756909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0