element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:24:16 -398.425071 2.184478 BFGS: 1 16:24:16 -398.933956 2.182049 BFGS: 2 16:24:16 -399.787437 2.191909 BFGS: 3 16:24:16 -400.980177 2.207950 BFGS: 4 16:24:16 -401.412238 2.195542 BFGS: 5 16:24:16 -401.789833 2.181925 BFGS: 6 16:24:17 -402.755127 2.192017 BFGS: 7 16:24:17 -403.087728 2.177790 BFGS: 8 16:24:17 -403.400557 2.163285 BFGS: 9 16:24:17 -403.699407 2.148636 BFGS: 10 16:24:17 -403.988283 2.133925 BFGS: 11 16:24:17 -404.270009 2.119201 BFGS: 12 16:24:18 -404.546596 2.104490 BFGS: 13 16:24:18 -404.819489 2.089805 BFGS: 14 16:24:18 -405.089731 2.075153 BFGS: 15 16:24:19 -405.358076 2.060533 BFGS: 16 16:24:20 -405.625074 2.045944 BFGS: 17 16:24:20 -405.891121 2.031381 BFGS: 18 16:24:20 -406.156503 2.016840 BFGS: 19 16:24:20 -406.421423 2.002316 BFGS: 20 16:24:20 -406.686024 1.987802 BFGS: 21 16:24:21 -406.950401 1.973294 BFGS: 22 16:24:21 -407.214617 1.958787 BFGS: 23 16:24:22 -407.478704 1.944274 BFGS: 24 16:24:22 -407.742678 1.929751 BFGS: 25 16:24:22 -408.006535 1.915213 BFGS: 26 16:24:23 -408.270261 1.900656 BFGS: 27 16:24:23 -408.533831 1.886075 BFGS: 28 16:24:23 -408.797212 1.871466 BFGS: 29 16:24:23 -409.060364 1.856825 BFGS: 30 16:24:23 -409.323244 1.842147 BFGS: 31 16:24:23 -409.585803 1.827430 BFGS: 32 16:24:23 -409.847989 1.812668 BFGS: 33 16:24:23 -410.863750 1.830244 BFGS: 34 16:24:23 -411.124154 1.815487 BFGS: 35 16:24:23 -411.383387 1.800681 BFGS: 36 16:24:23 -411.641269 1.785820 BFGS: 37 16:24:23 -411.897598 1.770898 BFGS: 38 16:24:23 -412.152142 1.755910 BFGS: 39 16:24:23 -412.404640 1.740850 BFGS: 40 16:24:23 -413.105732 1.740149 BFGS: 41 16:24:23 -413.355902 1.724941 BFGS: 42 16:24:23 -414.218602 1.734169 BFGS: 43 16:24:23 -414.473963 1.718977 BFGS: 44 16:24:23 -414.725352 1.703674 BFGS: 45 16:24:24 -414.972437 1.688254 BFGS: 46 16:24:24 -415.214794 1.672709 BFGS: 47 16:24:24 -415.451897 1.657030 BFGS: 48 16:24:24 -415.683131 1.641206 BFGS: 49 16:24:24 -415.907806 1.625227 BFGS: 50 16:24:24 -417.746346 1.679847 BFGS: 51 16:24:24 -417.972627 1.664083 BFGS: 52 16:24:24 -418.189844 1.648098 BFGS: 53 16:24:24 -418.398249 1.721065 BFGS: 54 16:24:24 -418.598648 1.816453 BFGS: 55 16:24:24 -418.072638 1.753738 BFGS: 56 16:24:24 -418.274404 1.831334 BFGS: 57 16:24:24 -418.468603 1.912080 BFGS: 58 16:24:24 -418.656386 1.994261 BFGS: 59 16:24:24 -418.839107 2.076084 BFGS: 60 16:24:24 -419.018019 2.156045 BFGS: 61 16:24:24 -419.194095 2.233123 BFGS: 62 16:24:24 -419.692675 2.288701 BFGS: 63 16:24:24 -419.868695 2.361370 BFGS: 64 16:24:24 -420.042661 2.430780 BFGS: 65 16:24:24 -420.215159 2.496528 BFGS: 66 16:24:24 -420.386634 2.558365 BFGS: 67 16:24:24 -421.258103 2.773869 BFGS: 68 16:24:24 -422.395472 2.762832 BFGS: 69 16:24:24 -422.636181 2.748685 BFGS: 70 16:24:24 -422.880334 2.700034 BFGS: 71 16:24:24 -423.034846 2.486697 BFGS: 72 16:24:25 -423.359636 2.371111 BFGS: 73 16:24:25 -423.657011 2.271992 BFGS: 74 16:24:25 -423.933606 2.185523 BFGS: 75 16:24:25 -424.193146 2.109464 BFGS: 76 16:24:25 -424.438329 2.042063 BFGS: 77 16:24:25 -424.671147 1.981947 BFGS: 78 16:24:25 -424.893114 1.928020 BFGS: 79 16:24:25 -425.105417 1.879393 BFGS: 80 16:24:25 -425.309008 1.835334 BFGS: 81 16:24:25 -425.504668 1.795234 BFGS: 82 16:24:25 -425.693051 1.758582 BFGS: 83 16:24:25 -425.874711 1.724948 BFGS: 84 16:24:25 -426.050130 1.693962 BFGS: 85 16:24:25 -426.219725 1.665310 BFGS: 86 16:24:25 -426.383865 1.638721 BFGS: 87 16:24:25 -426.542880 1.613961 BFGS: 88 16:24:25 -426.697062 1.590825 BFGS: 89 16:24:25 -426.846676 1.569137 BFGS: 90 16:24:25 -426.991961 1.548741 BFGS: 91 16:24:25 -426.544733 1.516482 BFGS: 92 16:24:25 -426.690693 1.481657 BFGS: 93 16:24:25 -426.819855 1.458226 BFGS: 94 16:24:25 -426.943088 1.438105 BFGS: 95 16:24:25 -427.062448 1.419580 BFGS: 96 16:24:25 -427.178512 1.402157 BFGS: 97 16:24:25 -427.291514 1.385647 BFGS: 98 16:24:26 -427.401591 1.369940 BFGS: 99 16:24:26 -427.508850 1.354954 BFGS: 100 16:24:26 -427.613379 1.340621 BFGS: 101 16:24:26 -427.715259 1.326878 BFGS: 102 16:24:26 -427.814558 1.313673 BFGS: 103 16:24:26 -427.911337 1.300957 BFGS: 104 16:24:26 -428.005648 1.288686 BFGS: 105 16:24:26 -428.097539 1.276820 BFGS: 106 16:24:26 -428.187047 1.265325 BFGS: 107 16:24:26 -428.274208 1.254168 BFGS: 108 16:24:26 -428.359048 1.243320 BFGS: 109 16:24:26 -428.441591 1.232755 BFGS: 110 16:24:26 -428.521854 1.222450 BFGS: 111 16:24:26 -428.599850 1.212382 BFGS: 112 16:24:26 -428.675587 1.202531 BFGS: 113 16:24:26 -428.749069 1.192881 BFGS: 114 16:24:26 -428.820296 1.183414 BFGS: 115 16:24:26 -428.889265 1.174117 BFGS: 116 16:24:26 -429.322089 1.161208 BFGS: 117 16:24:26 -429.386032 1.154762 BFGS: 118 16:24:26 -429.448496 1.147034 BFGS: 119 16:24:26 -429.508926 1.138966 BFGS: 120 16:24:26 -429.567118 1.130855 BFGS: 121 16:24:26 -429.622997 1.122785 BFGS: 122 16:24:26 -429.508357 1.108817 BFGS: 123 16:24:27 -429.559433 1.101834 BFGS: 124 16:24:27 -429.607848 1.095358 BFGS: 125 16:24:27 -429.653733 1.089091 BFGS: 126 16:24:27 -429.697120 1.082934 BFGS: 127 16:24:27 -430.767782 1.208611 BFGS: 128 16:24:27 -430.814260 1.205576 BFGS: 129 16:24:27 -430.873071 1.206186 BFGS: 130 16:24:27 -430.935554 1.215090 BFGS: 131 16:24:27 -430.994966 1.233942 BFGS: 132 16:24:27 -431.043814 1.263392 BFGS: 133 16:24:27 -431.075727 1.300553 BFGS: 134 16:24:27 -431.091547 1.300511 BFGS: 135 16:24:27 -431.134303 1.257040 BFGS: 136 16:24:27 -431.163127 1.183376 BFGS: 137 16:24:27 -431.199242 1.047178 BFGS: 138 16:24:27 -431.231586 0.922126 BFGS: 139 16:24:27 -431.287736 0.703242 BFGS: 140 16:24:27 -431.362912 0.452493 BFGS: 141 16:24:27 -431.466614 0.312076 BFGS: 142 16:24:27 -431.522969 0.259469 BFGS: 143 16:24:27 -431.541688 0.247228 BFGS: 144 16:24:27 -431.548701 0.280656 BFGS: 145 16:24:27 -431.750048 0.324100 BFGS: 146 16:24:27 -431.755394 0.335703 BFGS: 147 16:24:27 -431.761885 0.351015 BFGS: 148 16:24:28 -431.763886 0.345911 BFGS: 149 16:24:28 -431.765314 0.338430 BFGS: 150 16:24:28 -431.765441 0.337544 BFGS: 151 16:24:28 -431.768212 0.320874 BFGS: 152 16:24:28 -431.773077 0.300910 BFGS: 153 16:24:28 -431.786343 0.271501 BFGS: 154 16:24:28 -431.816168 0.273693 BFGS: 155 16:24:28 -431.875559 0.260184 BFGS: 156 16:24:28 -431.955876 0.327939 BFGS: 157 16:24:28 -432.012832 0.221019 BFGS: 158 16:24:28 -432.029160 0.067875 BFGS: 159 16:24:28 -432.030845 0.023261 BFGS: 160 16:24:28 -432.030931 0.022969 BFGS: 161 16:24:28 -432.030956 0.022607 BFGS: 162 16:24:28 -432.030990 0.021573 BFGS: 163 16:24:28 -432.031007 0.021125 BFGS: 164 16:24:28 -432.031094 0.019160 BFGS: 165 16:24:28 -432.031249 0.022850 BFGS: 166 16:24:28 -432.031591 0.025634 BFGS: 167 16:24:28 -432.032044 0.021893 BFGS: 168 16:24:28 -432.032376 0.010676 BFGS: 169 16:24:28 -432.032466 0.002111 BFGS: 170 16:24:28 -432.032474 0.000268 BFGS: 171 16:24:28 -432.032474 0.000029 BFGS: 172 16:24:28 -432.032474 0.000002 BFGS: 173 16:24:29 -432.032474 0.000000 BFGS: 174 16:24:29 -432.032474 0.000000 BFGS: 175 16:24:29 -432.032474 0.000000 Minimization converged after 175 steps. Maximum force component: 3.5915076896644525e-09 eV/Angstrom Maximum stress component: 2.6037164066532533e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.67776349e-33 6.67655714e-33 6.93334780e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.05665145e-01 1.05665145e-01 1.05665145e-01] [8.94334855e-01 8.94334855e-01 1.05665145e-01] [8.94334855e-01 1.05665145e-01 8.94334855e-01] [1.05665145e-01 8.94334855e-01 8.94334855e-01] [6.05665145e-01 6.05665145e-01 6.05665145e-01] [3.94334855e-01 3.94334855e-01 6.05665145e-01] [3.94334855e-01 6.05665145e-01 3.94334855e-01] [6.05665145e-01 3.94334855e-01 3.94334855e-01] [6.85920114e-02 6.85920114e-02 2.85189389e-01] [9.31407989e-01 9.31407989e-01 2.85189389e-01] [9.31407989e-01 6.85920114e-02 7.14810611e-01] [6.85920114e-02 9.31407989e-01 7.14810611e-01] [2.85189389e-01 6.85920114e-02 6.85920114e-02] [2.85189389e-01 9.31407989e-01 9.31407989e-01] [7.14810611e-01 9.31407989e-01 6.85920114e-02] [7.14810611e-01 6.85920114e-02 9.31407989e-01] [6.85920114e-02 2.85189389e-01 6.85920114e-02] [9.31407989e-01 2.85189389e-01 9.31407989e-01] [6.85920114e-02 7.14810611e-01 9.31407989e-01] [9.31407989e-01 7.14810611e-01 6.85920114e-02] [5.68592011e-01 5.68592011e-01 7.85189389e-01] [4.31407989e-01 4.31407989e-01 7.85189389e-01] [4.31407989e-01 5.68592011e-01 2.14810611e-01] [5.68592011e-01 4.31407989e-01 2.14810611e-01] [7.85189389e-01 5.68592011e-01 5.68592011e-01] [7.85189389e-01 4.31407989e-01 4.31407989e-01] [2.14810611e-01 4.31407989e-01 5.68592011e-01] [2.14810611e-01 5.68592011e-01 4.31407989e-01] [5.68592011e-01 7.85189389e-01 5.68592011e-01] [4.31407989e-01 7.85189389e-01 4.31407989e-01] [5.68592011e-01 2.14810611e-01 4.31407989e-01] [4.31407989e-01 2.14810611e-01 5.68592011e-01] [5.21861667e-01 8.67064443e-01 7.37795217e-01] [4.78138333e-01 1.32935557e-01 7.37795217e-01] [4.78138333e-01 8.67064443e-01 2.62204783e-01] [5.21861667e-01 1.32935557e-01 2.62204783e-01] [7.37795217e-01 5.21861667e-01 8.67064443e-01] [7.37795217e-01 4.78138333e-01 1.32935557e-01] [2.62204783e-01 4.78138333e-01 8.67064443e-01] [2.62204783e-01 5.21861667e-01 1.32935557e-01] [8.67064443e-01 7.37795217e-01 5.21861667e-01] [1.32935557e-01 7.37795217e-01 4.78138333e-01] [8.67064443e-01 2.62204783e-01 4.78138333e-01] [1.32935557e-01 2.62204783e-01 5.21861667e-01] [8.67064443e-01 5.21861667e-01 7.37795217e-01] [1.32935557e-01 4.78138333e-01 7.37795217e-01] [8.67064443e-01 4.78138333e-01 2.62204783e-01] [1.32935557e-01 5.21861667e-01 2.62204783e-01] [5.21861667e-01 7.37795217e-01 8.67064443e-01] [4.78138333e-01 7.37795217e-01 1.32935557e-01] [4.78138333e-01 2.62204783e-01 8.67064443e-01] [5.21861667e-01 2.62204783e-01 1.32935557e-01] [7.37795217e-01 8.67064443e-01 5.21861667e-01] [7.37795217e-01 1.32935557e-01 4.78138333e-01] [2.62204783e-01 8.67064443e-01 4.78138333e-01] [2.62204783e-01 1.32935557e-01 5.21861667e-01] [2.18616667e-02 3.67064443e-01 2.37795217e-01] [9.78138333e-01 6.32935557e-01 2.37795217e-01] [9.78138333e-01 3.67064443e-01 7.62204783e-01] [2.18616667e-02 6.32935557e-01 7.62204783e-01] [2.37795217e-01 2.18616667e-02 3.67064443e-01] [2.37795217e-01 9.78138333e-01 6.32935557e-01] [7.62204783e-01 9.78138333e-01 3.67064443e-01] [7.62204783e-01 2.18616667e-02 6.32935557e-01] [3.67064443e-01 2.37795217e-01 2.18616667e-02] [6.32935557e-01 2.37795217e-01 9.78138333e-01] [3.67064443e-01 7.62204783e-01 9.78138333e-01] [6.32935557e-01 7.62204783e-01 2.18616667e-02] [3.67064443e-01 2.18616667e-02 2.37795217e-01] [6.32935557e-01 9.78138333e-01 2.37795217e-01] [3.67064443e-01 9.78138333e-01 7.62204783e-01] [6.32935557e-01 2.18616667e-02 7.62204783e-01] [2.18616667e-02 2.37795217e-01 3.67064443e-01] [9.78138333e-01 2.37795217e-01 6.32935557e-01] [9.78138333e-01 7.62204783e-01 3.67064443e-01] [2.18616667e-02 7.62204783e-01 6.32935557e-01] [2.37795217e-01 3.67064443e-01 2.18616667e-02] [2.37795217e-01 6.32935557e-01 9.78138333e-01] [7.62204783e-01 3.67064443e-01 9.78138333e-01] [7.62204783e-01 6.32935557e-01 2.18616667e-02]] cellpar = Cell([[11.497165290348299, 5.195386476402856e-33, 1.952613866259437e-33], [-5.864994169361126e-32, 11.497165290348299, -4.016221838628395e-18], [-1.93256454502174e-33, -4.016221838628226e-18, 11.497165290348299]]) forces = [[ 1.88951338e-31 1.88951338e-31 1.88951338e-31] [ 1.88951338e-31 1.88951338e-31 1.88951338e-31] [-3.59150769e-09 -3.59150769e-09 -3.59150769e-09] [ 3.59150769e-09 3.59150769e-09 -3.59150769e-09] [ 3.59150769e-09 -3.59150769e-09 3.59150769e-09] [-3.59150769e-09 3.59150769e-09 3.59150769e-09] [-3.59150769e-09 -3.59150769e-09 -3.59150769e-09] [ 3.59150769e-09 3.59150769e-09 -3.59150769e-09] [ 3.59150769e-09 -3.59150769e-09 3.59150769e-09] [-3.59150769e-09 3.59150769e-09 3.59150769e-09] [ 1.43871017e-09 1.43871017e-09 9.55974101e-10] [-1.43871017e-09 -1.43871017e-09 9.55974101e-10] [-1.43871017e-09 1.43871017e-09 -9.55974101e-10] [ 1.43871017e-09 -1.43871017e-09 -9.55974101e-10] [ 9.55974101e-10 1.43871017e-09 1.43871017e-09] [ 9.55974101e-10 -1.43871017e-09 -1.43871017e-09] [-9.55974101e-10 -1.43871017e-09 1.43871017e-09] [-9.55974101e-10 1.43871017e-09 -1.43871017e-09] [ 1.43871017e-09 9.55974101e-10 1.43871017e-09] [-1.43871017e-09 9.55974101e-10 -1.43871017e-09] [ 1.43871017e-09 -9.55974101e-10 -1.43871017e-09] [-1.43871017e-09 -9.55974101e-10 1.43871017e-09] [ 1.43871017e-09 1.43871017e-09 9.55974101e-10] [-1.43871017e-09 -1.43871017e-09 9.55974101e-10] [-1.43871017e-09 1.43871017e-09 -9.55974101e-10] [ 1.43871017e-09 -1.43871017e-09 -9.55974101e-10] [ 9.55974101e-10 1.43871017e-09 1.43871017e-09] [ 9.55974101e-10 -1.43871017e-09 -1.43871017e-09] [-9.55974101e-10 -1.43871017e-09 1.43871017e-09] [-9.55974101e-10 1.43871017e-09 -1.43871017e-09] [ 1.43871017e-09 9.55974101e-10 1.43871017e-09] [-1.43871017e-09 9.55974101e-10 -1.43871017e-09] [ 1.43871017e-09 -9.55974101e-10 -1.43871017e-09] [-1.43871017e-09 -9.55974101e-10 1.43871017e-09] [-1.31568851e-09 -3.28840988e-09 -3.24569538e-10] [ 1.31568851e-09 3.28840988e-09 -3.24569538e-10] [ 1.31568851e-09 -3.28840988e-09 3.24569538e-10] [-1.31568851e-09 3.28840988e-09 3.24569538e-10] [-3.24569538e-10 -1.31568851e-09 -3.28840988e-09] [-3.24569538e-10 1.31568851e-09 3.28840988e-09] [ 3.24569538e-10 1.31568851e-09 -3.28840988e-09] [ 3.24569538e-10 -1.31568851e-09 3.28840988e-09] [-3.28840988e-09 -3.24569538e-10 -1.31568851e-09] [ 3.28840988e-09 -3.24569538e-10 1.31568851e-09] [-3.28840988e-09 3.24569538e-10 1.31568851e-09] [ 3.28840988e-09 3.24569538e-10 -1.31568851e-09] [-3.28840988e-09 -1.31568851e-09 -3.24569538e-10] [ 3.28840988e-09 1.31568851e-09 -3.24569538e-10] [-3.28840988e-09 1.31568851e-09 3.24569538e-10] [ 3.28840988e-09 -1.31568851e-09 3.24569538e-10] [-1.31568851e-09 -3.24569538e-10 -3.28840988e-09] [ 1.31568851e-09 -3.24569538e-10 3.28840988e-09] [ 1.31568851e-09 3.24569538e-10 -3.28840988e-09] [-1.31568851e-09 3.24569538e-10 3.28840988e-09] [-3.24569538e-10 -3.28840988e-09 -1.31568851e-09] [-3.24569538e-10 3.28840988e-09 1.31568851e-09] [ 3.24569538e-10 -3.28840988e-09 1.31568851e-09] [ 3.24569538e-10 3.28840988e-09 -1.31568851e-09] [-1.31568851e-09 -3.28840988e-09 -3.24569538e-10] [ 1.31568851e-09 3.28840988e-09 -3.24569538e-10] [ 1.31568851e-09 -3.28840988e-09 3.24569538e-10] [-1.31568851e-09 3.28840988e-09 3.24569538e-10] [-3.24569538e-10 -1.31568851e-09 -3.28840988e-09] [-3.24569538e-10 1.31568851e-09 3.28840988e-09] [ 3.24569538e-10 1.31568851e-09 -3.28840988e-09] [ 3.24569538e-10 -1.31568851e-09 3.28840988e-09] [-3.28840988e-09 -3.24569538e-10 -1.31568851e-09] [ 3.28840988e-09 -3.24569538e-10 1.31568851e-09] [-3.28840988e-09 3.24569538e-10 1.31568851e-09] [ 3.28840988e-09 3.24569538e-10 -1.31568851e-09] [-3.28840988e-09 -1.31568851e-09 -3.24569538e-10] [ 3.28840988e-09 1.31568851e-09 -3.24569538e-10] [-3.28840988e-09 1.31568851e-09 3.24569538e-10] [ 3.28840988e-09 -1.31568851e-09 3.24569538e-10] [-1.31568851e-09 -3.24569538e-10 -3.28840988e-09] [ 1.31568851e-09 -3.24569538e-10 3.28840988e-09] [ 1.31568851e-09 3.24569538e-10 -3.28840988e-09] [-1.31568851e-09 3.24569538e-10 3.28840988e-09] [-3.24569538e-10 -3.28840988e-09 -1.31568851e-09] [-3.24569538e-10 3.28840988e-09 1.31568851e-09] [ 3.24569538e-10 -3.28840988e-09 1.31568851e-09] [ 3.24569538e-10 3.28840988e-09 -1.31568851e-09]] stress = [-2.60371641e-11 -2.60371641e-11 -2.60371641e-11 7.07183515e-31 -1.49196588e-33 4.03824487e-52] energy per atom = -5.2686887129190385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0