element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 17:04:14 -834.735830 3.145246 BFGS: 1 17:04:15 -840.950543 2.720572 BFGS: 2 17:04:15 -846.341315 1.827432 BFGS: 3 17:04:15 -850.912062 1.975773 BFGS: 4 17:04:16 -854.276480 1.427545 BFGS: 5 17:04:18 -856.075962 0.640556 BFGS: 6 17:04:19 -856.347241 0.507762 BFGS: 7 17:04:20 -856.416234 0.360089 BFGS: 8 17:04:21 -856.464421 0.235419 BFGS: 9 17:04:23 -856.500801 0.180025 BFGS: 10 17:04:24 -856.511594 0.169858 BFGS: 11 17:04:25 -856.536450 0.126881 BFGS: 12 17:04:26 -856.549246 0.119666 BFGS: 13 17:04:26 -856.557558 0.113728 BFGS: 14 17:04:27 -856.563098 0.112704 BFGS: 15 17:04:28 -856.570523 0.113550 BFGS: 16 17:04:29 -856.584919 0.112622 BFGS: 17 17:04:30 -856.592759 0.111181 BFGS: 18 17:04:31 -856.597034 0.109818 BFGS: 19 17:04:32 -856.599752 0.110540 BFGS: 20 17:04:32 -856.603495 0.112339 BFGS: 21 17:04:32 -856.608054 0.116624 BFGS: 22 17:04:33 -856.611513 0.120158 BFGS: 23 17:04:33 -856.613736 0.121321 BFGS: 24 17:04:33 -856.615346 0.119268 BFGS: 25 17:04:34 -856.617105 0.115086 BFGS: 26 17:04:34 -856.618665 0.109664 BFGS: 27 17:04:35 -856.619896 0.106085 BFGS: 28 17:04:35 -856.621264 0.103480 BFGS: 29 17:04:36 -856.623611 0.101428 BFGS: 30 17:04:37 -856.626997 0.099202 BFGS: 31 17:04:37 -856.630613 0.096985 BFGS: 32 17:04:38 -856.634349 0.094106 BFGS: 33 17:04:39 -856.638136 0.090528 BFGS: 34 17:04:39 -856.641875 0.086289 BFGS: 35 17:04:40 -856.645532 0.081522 BFGS: 36 17:04:40 -856.649081 0.076356 BFGS: 37 17:04:41 -856.652514 0.070910 BFGS: 38 17:04:41 -856.655824 0.065284 BFGS: 39 17:04:42 -856.659011 0.059563 BFGS: 40 17:04:42 -856.662077 0.053818 BFGS: 41 17:04:43 -856.665027 0.052883 BFGS: 42 17:04:43 -856.667865 0.052481 BFGS: 43 17:04:44 -856.670599 0.051663 BFGS: 44 17:04:44 -856.673235 0.050449 BFGS: 45 17:04:44 -856.675777 0.048853 BFGS: 46 17:04:45 -856.678229 0.046880 BFGS: 47 17:04:45 -856.680594 0.044530 BFGS: 48 17:04:46 -856.682869 0.041796 BFGS: 49 17:04:46 -856.685050 0.039737 BFGS: 50 17:04:46 -856.687128 0.038643 BFGS: 51 17:04:47 -856.689089 0.036632 BFGS: 52 17:04:47 -856.690913 0.033557 BFGS: 53 17:04:48 -856.692568 0.030490 BFGS: 54 17:04:48 -856.694000 0.025732 BFGS: 55 17:04:49 -856.695092 0.017131 BFGS: 56 17:04:50 -856.695459 0.013466 BFGS: 57 17:04:50 -856.695785 0.014998 BFGS: 58 17:04:51 -856.695906 0.015398 BFGS: 59 17:04:51 -856.695925 0.015205 BFGS: 60 17:04:52 -856.695930 0.015055 BFGS: 61 17:04:52 -856.695944 0.014735 BFGS: 62 17:04:52 -856.695974 0.014164 BFGS: 63 17:04:53 -856.696040 0.013088 BFGS: 64 17:04:53 -856.696163 0.011360 BFGS: 65 17:04:54 -856.696356 0.010685 BFGS: 66 17:04:54 -856.696606 0.013291 BFGS: 67 17:04:55 -856.696889 0.014153 BFGS: 68 17:04:55 -856.697180 0.012040 BFGS: 69 17:04:56 -856.697410 0.006696 BFGS: 70 17:04:56 -856.697515 0.002117 BFGS: 71 17:04:56 -856.697537 0.000967 BFGS: 72 17:04:57 -856.697539 0.000614 BFGS: 73 17:04:57 -856.697540 0.000384 BFGS: 74 17:04:58 -856.697540 0.000162 BFGS: 75 17:04:58 -856.697540 0.000038 BFGS: 76 17:04:59 -856.697540 0.000007 BFGS: 77 17:04:59 -856.697540 0.000003 BFGS: 78 17:05:00 -856.697540 0.000002 BFGS: 79 17:05:00 -856.697540 0.000001 BFGS: 80 17:05:01 -856.697540 0.000000 BFGS: 81 17:05:01 -856.697540 0.000000 BFGS: 82 17:05:02 -856.697540 0.000000 BFGS: 83 17:05:02 -856.697540 0.000000 Minimization converged after 83 steps. Maximum force component: 3.542631689357982e-09 eV/Angstrom Maximum stress component: 1.2765263381504653e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.86193685e-01 8.77791310e-02] [3.76158192e-37 4.13806315e-01 8.77791310e-02] [9.07813795e-36 5.86193685e-01 9.12220869e-01] [0.00000000e+00 4.13806315e-01 9.12220869e-01] [5.00000000e-01 8.61936849e-02 5.87779131e-01] [5.00000000e-01 9.13806315e-01 5.87779131e-01] [5.00000000e-01 8.61936849e-02 4.12220869e-01] [5.00000000e-01 9.13806315e-01 4.12220869e-01] [7.79731697e-01 9.18439426e-01 1.94349764e-16] [2.20268303e-01 8.15605742e-02 1.94349764e-16] [2.20268303e-01 9.18439426e-01 1.94349764e-16] [7.79731697e-01 8.15605742e-02 1.94349764e-16] [2.79731697e-01 4.18439426e-01 5.00000000e-01] [7.20268303e-01 5.81560574e-01 5.00000000e-01] [7.20268303e-01 4.18439426e-01 5.00000000e-01] [2.79731697e-01 5.81560574e-01 5.00000000e-01] [9.52735757e-01 0.00000000e+00 4.13698879e-01] [4.72642433e-02 0.00000000e+00 4.13698879e-01] [4.72642433e-02 0.00000000e+00 5.86301121e-01] [9.52735757e-01 0.00000000e+00 5.86301121e-01] [4.52735757e-01 5.00000000e-01 9.13698879e-01] [5.47264243e-01 5.00000000e-01 9.13698879e-01] [5.47264243e-01 5.00000000e-01 8.63011205e-02] [4.52735757e-01 5.00000000e-01 8.63011205e-02] [3.37938706e-01 4.16606185e-01 7.63738232e-01] [6.62061294e-01 5.83393815e-01 7.63738232e-01] [6.62061294e-01 4.16606185e-01 2.36261768e-01] [3.37938706e-01 5.83393815e-01 2.36261768e-01] [8.37938706e-01 9.16606185e-01 2.63738232e-01] [1.62061294e-01 8.33938151e-02 2.63738232e-01] [1.62061294e-01 9.16606185e-01 7.36261768e-01] [8.37938706e-01 8.33938151e-02 7.36261768e-01] [6.62061294e-01 5.83393815e-01 2.36261768e-01] [3.37938706e-01 4.16606185e-01 2.36261768e-01] [3.37938706e-01 5.83393815e-01 7.63738232e-01] [6.62061294e-01 4.16606185e-01 7.63738232e-01] [1.62061294e-01 8.33938151e-02 7.36261768e-01] [8.37938706e-01 9.16606185e-01 7.36261768e-01] [8.37938706e-01 8.33938151e-02 2.63738232e-01] [1.62061294e-01 9.16606185e-01 2.63738232e-01] [4.09767014e-01 3.67052202e-01 8.49838342e-01] [5.90232986e-01 6.32947798e-01 8.49838342e-01] [5.90232986e-01 3.67052202e-01 1.50161658e-01] [4.09767014e-01 6.32947798e-01 1.50161658e-01] [9.09767014e-01 8.67052202e-01 3.49838342e-01] [9.02329857e-02 1.32947798e-01 3.49838342e-01] [9.02329857e-02 8.67052202e-01 6.50161658e-01] [9.09767014e-01 1.32947798e-01 6.50161658e-01] [5.90232986e-01 6.32947798e-01 1.50161658e-01] [4.09767014e-01 3.67052202e-01 1.50161658e-01] [4.09767014e-01 6.32947798e-01 8.49838342e-01] [5.90232986e-01 3.67052202e-01 8.49838342e-01] [9.02329857e-02 1.32947798e-01 6.50161658e-01] [9.09767014e-01 8.67052202e-01 6.50161658e-01] [9.09767014e-01 1.32947798e-01 3.49838342e-01] [9.02329857e-02 8.67052202e-01 3.49838342e-01] [3.12948407e-01 3.34922815e-01 6.29999274e-01] [6.87051593e-01 6.65077185e-01 6.29999274e-01] [6.87051593e-01 3.34922815e-01 3.70000726e-01] [3.12948407e-01 6.65077185e-01 3.70000726e-01] [8.12948407e-01 8.34922815e-01 1.29999274e-01] [1.87051593e-01 1.65077185e-01 1.29999274e-01] [1.87051593e-01 8.34922815e-01 8.70000726e-01] [8.12948407e-01 1.65077185e-01 8.70000726e-01] [6.87051593e-01 6.65077185e-01 3.70000726e-01] [3.12948407e-01 3.34922815e-01 3.70000726e-01] [3.12948407e-01 6.65077185e-01 6.29999274e-01] [6.87051593e-01 3.34922815e-01 6.29999274e-01] [1.87051593e-01 1.65077185e-01 8.70000726e-01] [8.12948407e-01 8.34922815e-01 8.70000726e-01] [8.12948407e-01 1.65077185e-01 1.29999274e-01] [1.87051593e-01 8.34922815e-01 1.29999274e-01] [4.55004926e-01 2.35614406e-01 8.01268252e-01] [5.44995074e-01 7.64385594e-01 8.01268252e-01] [5.44995074e-01 2.35614406e-01 1.98731748e-01] [4.55004926e-01 7.64385594e-01 1.98731748e-01] [9.55004926e-01 7.35614406e-01 3.01268252e-01] [4.49950739e-02 2.64385594e-01 3.01268252e-01] [4.49950739e-02 7.35614406e-01 6.98731748e-01] [9.55004926e-01 2.64385594e-01 6.98731748e-01] [5.44995074e-01 7.64385594e-01 1.98731748e-01] [4.55004926e-01 2.35614406e-01 1.98731748e-01] [4.55004926e-01 7.64385594e-01 8.01268252e-01] [5.44995074e-01 2.35614406e-01 8.01268252e-01] [4.49950739e-02 2.64385594e-01 6.98731748e-01] [9.55004926e-01 7.35614406e-01 6.98731748e-01] [9.55004926e-01 2.64385594e-01 3.01268252e-01] [4.49950739e-02 7.35614406e-01 3.01268252e-01] [3.57387866e-01 1.98397886e-01 5.83816440e-01] [6.42612134e-01 8.01602114e-01 5.83816440e-01] [6.42612134e-01 1.98397886e-01 4.16183560e-01] [3.57387866e-01 8.01602114e-01 4.16183560e-01] [8.57387866e-01 6.98397886e-01 8.38164396e-02] [1.42612134e-01 3.01602114e-01 8.38164396e-02] [1.42612134e-01 6.98397886e-01 9.16183560e-01] [8.57387866e-01 3.01602114e-01 9.16183560e-01] [6.42612134e-01 8.01602114e-01 4.16183560e-01] [3.57387866e-01 1.98397886e-01 4.16183560e-01] [3.57387866e-01 8.01602114e-01 5.83816440e-01] [6.42612134e-01 1.98397886e-01 5.83816440e-01] [1.42612134e-01 3.01602114e-01 9.16183560e-01] [8.57387866e-01 6.98397886e-01 9.16183560e-01] [8.57387866e-01 3.01602114e-01 8.38164396e-02] [1.42612134e-01 6.98397886e-01 8.38164396e-02] [4.28325574e-01 1.49872208e-01 6.67711720e-01] [5.71674426e-01 8.50127792e-01 6.67711720e-01] [5.71674426e-01 1.49872208e-01 3.32288280e-01] [4.28325574e-01 8.50127792e-01 3.32288280e-01] [9.28325574e-01 6.49872208e-01 1.67711720e-01] [7.16744257e-02 3.50127792e-01 1.67711720e-01] [7.16744257e-02 6.49872208e-01 8.32288280e-01] [9.28325574e-01 3.50127792e-01 8.32288280e-01] [5.71674426e-01 8.50127792e-01 3.32288280e-01] [4.28325574e-01 1.49872208e-01 3.32288280e-01] [4.28325574e-01 8.50127792e-01 6.67711720e-01] [5.71674426e-01 1.49872208e-01 6.67711720e-01] [7.16744257e-02 3.50127792e-01 8.32288280e-01] [9.28325574e-01 6.49872208e-01 8.32288280e-01] [9.28325574e-01 3.50127792e-01 1.67711720e-01] [7.16744257e-02 6.49872208e-01 1.67711720e-01]] cellpar = Cell([[17.01392383471233, 0.0, 0.0], [0.0, 9.175740488234599, -2.6683599168248854e-33], [0.0, 2.2350504888676146e-31, 9.16540592087433]]) forces = [[ 0.00000000e+00 -1.51053849e-09 -1.87334414e-09] [ 0.00000000e+00 1.51053849e-09 -1.87334414e-09] [ 0.00000000e+00 -1.51053849e-09 1.87334414e-09] [ 0.00000000e+00 1.51053849e-09 1.87334414e-09] [ 0.00000000e+00 -1.51053849e-09 -1.87334414e-09] [ 0.00000000e+00 1.51053849e-09 -1.87334414e-09] [ 0.00000000e+00 -1.51053849e-09 1.87334414e-09] [ 0.00000000e+00 1.51053849e-09 1.87334414e-09] [-1.01528873e-09 2.21375201e-09 -6.43772253e-43] [ 1.01528873e-09 -2.21375201e-09 6.43772253e-43] [ 1.01528873e-09 2.21375201e-09 -6.43772253e-43] [-1.01528873e-09 -2.21375201e-09 1.41215438e-32] [-1.01528873e-09 2.21375201e-09 -6.43772253e-43] [ 1.01528873e-09 -2.21375201e-09 6.43772253e-43] [ 1.01528873e-09 2.21375201e-09 -6.43772253e-43] [-1.01528873e-09 -2.21375201e-09 6.43772253e-43] [-2.45567642e-09 2.41718629e-42 9.91230117e-11] [ 2.45567642e-09 4.52398934e-31 9.91230117e-11] [ 2.45567642e-09 -4.52398934e-31 -9.91230117e-11] [-2.45567642e-09 -2.41718629e-42 -9.91230117e-11] [-2.45567642e-09 -1.13099734e-31 9.91230117e-11] [ 2.45567642e-09 4.52398934e-31 9.91230117e-11] [ 2.45567642e-09 -2.26199467e-31 -9.91230117e-11] [-2.45567642e-09 -2.41718629e-42 -9.91230117e-11] [ 1.75297728e-09 2.25346324e-09 -8.30600014e-11] [-1.75297728e-09 -2.25346324e-09 -8.30600014e-11] [-1.75297728e-09 2.25346324e-09 8.30600014e-11] [ 1.75297728e-09 -2.25346324e-09 8.30600014e-11] [ 1.75297728e-09 2.25346324e-09 -8.30600014e-11] [-1.75297728e-09 -2.25346324e-09 -8.30600014e-11] [-1.75297728e-09 2.25346324e-09 8.30600014e-11] [ 1.75297728e-09 -2.25346324e-09 8.30600014e-11] [-1.75297728e-09 -2.25346324e-09 8.30600014e-11] [ 1.75297728e-09 2.25346324e-09 8.30600014e-11] [ 1.75297728e-09 -2.25346324e-09 -8.30600014e-11] [-1.75297728e-09 2.25346324e-09 -8.30600014e-11] [-1.75297728e-09 -2.25346324e-09 8.30600014e-11] [ 1.75297728e-09 2.25346324e-09 8.30600014e-11] [ 1.75297728e-09 -2.25346324e-09 -8.30600014e-11] [-1.75297728e-09 2.25346324e-09 -8.30600014e-11] [-6.03872803e-10 3.54263169e-09 2.53025614e-09] [ 6.03872803e-10 -3.54263169e-09 2.53025614e-09] [ 6.03872803e-10 3.54263169e-09 -2.53025614e-09] [-6.03872803e-10 -3.54263169e-09 -2.53025614e-09] [-6.03872803e-10 3.54263169e-09 2.53025614e-09] [ 6.03872803e-10 -3.54263169e-09 2.53025614e-09] [ 6.03872803e-10 3.54263169e-09 -2.53025614e-09] [-6.03872803e-10 -3.54263169e-09 -2.53025614e-09] [ 6.03872803e-10 -3.54263169e-09 -2.53025614e-09] [-6.03872803e-10 3.54263169e-09 -2.53025614e-09] [-6.03872803e-10 -3.54263169e-09 2.53025614e-09] [ 6.03872803e-10 3.54263169e-09 2.53025614e-09] [ 6.03872803e-10 -3.54263169e-09 -2.53025614e-09] [-6.03872803e-10 3.54263169e-09 -2.53025614e-09] [-6.03872803e-10 -3.54263169e-09 2.53025614e-09] [ 6.03872803e-10 3.54263169e-09 2.53025614e-09] [-1.60406584e-09 1.04540971e-09 -9.44386743e-11] [ 1.60406584e-09 -1.04540971e-09 -9.44386743e-11] [ 1.60406584e-09 1.04540971e-09 9.44386743e-11] [-1.60406584e-09 -1.04540971e-09 9.44386743e-11] [-1.60406584e-09 1.04540971e-09 -9.44386743e-11] [ 1.60406584e-09 -1.04540971e-09 -9.44386743e-11] [ 1.60406584e-09 1.04540971e-09 9.44386743e-11] [-1.60406584e-09 -1.04540971e-09 9.44386743e-11] [ 1.60406584e-09 -1.04540971e-09 9.44386743e-11] [-1.60406584e-09 1.04540971e-09 9.44386743e-11] [-1.60406584e-09 -1.04540971e-09 -9.44386743e-11] [ 1.60406584e-09 1.04540971e-09 -9.44386743e-11] [ 1.60406584e-09 -1.04540971e-09 9.44386743e-11] [-1.60406584e-09 1.04540971e-09 9.44386743e-11] [-1.60406584e-09 -1.04540971e-09 -9.44386743e-11] [ 1.60406584e-09 1.04540971e-09 -9.44386743e-11] [-1.49016668e-09 -6.14784678e-10 6.70233838e-10] [ 1.49016668e-09 6.14784678e-10 6.70233838e-10] [ 1.49016668e-09 -6.14784678e-10 -6.70233838e-10] [-1.49016668e-09 6.14784678e-10 -6.70233838e-10] [-1.49016668e-09 -6.14784678e-10 6.70233838e-10] [ 1.49016668e-09 6.14784678e-10 6.70233838e-10] [ 1.49016668e-09 -6.14784678e-10 -6.70233838e-10] [-1.49016668e-09 6.14784678e-10 -6.70233838e-10] [ 1.49016668e-09 6.14784678e-10 -6.70233838e-10] [-1.49016668e-09 -6.14784678e-10 -6.70233838e-10] [-1.49016668e-09 6.14784678e-10 6.70233838e-10] [ 1.49016668e-09 -6.14784678e-10 6.70233838e-10] [ 1.49016668e-09 6.14784678e-10 -6.70233838e-10] [-1.49016668e-09 -6.14784678e-10 -6.70233838e-10] [-1.49016668e-09 6.14784678e-10 6.70233838e-10] [ 1.49016668e-09 -6.14784678e-10 6.70233838e-10] [-6.14702523e-10 -8.59994935e-10 9.19120121e-10] [ 6.14702523e-10 8.59994935e-10 9.19120121e-10] [ 6.14702523e-10 -8.59994935e-10 -9.19120121e-10] [-6.14702523e-10 8.59994935e-10 -9.19120121e-10] [-6.14702523e-10 -8.59994935e-10 9.19120121e-10] [ 6.14702523e-10 8.59994935e-10 9.19120121e-10] [ 6.14702523e-10 -8.59994935e-10 -9.19120121e-10] [-6.14702523e-10 8.59994935e-10 -9.19120121e-10] [ 6.14702523e-10 8.59994935e-10 -9.19120121e-10] [-6.14702523e-10 -8.59994935e-10 -9.19120121e-10] [-6.14702523e-10 8.59994935e-10 9.19120121e-10] [ 6.14702523e-10 -8.59994935e-10 9.19120121e-10] [ 6.14702523e-10 8.59994935e-10 -9.19120121e-10] [-6.14702523e-10 -8.59994935e-10 -9.19120121e-10] [-6.14702523e-10 8.59994935e-10 9.19120121e-10] [ 6.14702523e-10 -8.59994935e-10 9.19120121e-10] [-9.32095465e-10 -2.93580575e-09 -1.98744003e-09] [ 9.32095465e-10 2.93580575e-09 -1.98744003e-09] [ 9.32095465e-10 -2.93580575e-09 1.98744003e-09] [-9.32095465e-10 2.93580575e-09 1.98744003e-09] [-9.32095465e-10 -2.93580575e-09 -1.98744003e-09] [ 9.32095465e-10 2.93580575e-09 -1.98744003e-09] [ 9.32095465e-10 -2.93580575e-09 1.98744003e-09] [-9.32095465e-10 2.93580575e-09 1.98744003e-09] [ 9.32095465e-10 2.93580575e-09 1.98744003e-09] [-9.32095465e-10 -2.93580575e-09 1.98744003e-09] [-9.32095465e-10 2.93580575e-09 -1.98744003e-09] [ 9.32095465e-10 -2.93580575e-09 -1.98744003e-09] [ 9.32095465e-10 2.93580575e-09 1.98744003e-09] [-9.32095465e-10 -2.93580575e-09 1.98744003e-09] [-9.32095465e-10 2.93580575e-09 -1.98744003e-09] [ 9.32095465e-10 -2.93580575e-09 -1.98744003e-09]] stress = [-8.78608014e-11 -4.16381037e-11 -1.27652634e-10 -2.09051837e-42 0.00000000e+00 0.00000000e+00] energy per atom = -7.1391461653454344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0