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 15:20:59 -834.735830 3.1452 BFGS: 1 15:20:59 -840.950543 2.7206 BFGS: 2 15:20:59 -846.341315 1.8274 BFGS: 3 15:21:00 -850.912062 1.9758 BFGS: 4 15:21:00 -854.276480 1.4275 BFGS: 5 15:21:00 -856.075962 0.6406 BFGS: 6 15:21:01 -856.347241 0.5078 BFGS: 7 15:21:01 -856.416234 0.3601 BFGS: 8 15:21:01 -856.464421 0.2354 BFGS: 9 15:21:01 -856.500801 0.1800 BFGS: 10 15:21:02 -856.511594 0.1699 BFGS: 11 15:21:02 -856.536450 0.1269 BFGS: 12 15:21:02 -856.549246 0.1197 BFGS: 13 15:21:03 -856.557558 0.1137 BFGS: 14 15:21:03 -856.563098 0.1127 BFGS: 15 15:21:03 -856.570523 0.1135 BFGS: 16 15:21:04 -856.584919 0.1126 BFGS: 17 15:21:04 -856.592759 0.1112 BFGS: 18 15:21:04 -856.597034 0.1098 BFGS: 19 15:21:04 -856.599752 0.1105 BFGS: 20 15:21:05 -856.603495 0.1123 BFGS: 21 15:21:05 -856.608054 0.1166 BFGS: 22 15:21:05 -856.611513 0.1202 BFGS: 23 15:21:06 -856.613736 0.1213 BFGS: 24 15:21:06 -856.615346 0.1193 BFGS: 25 15:21:06 -856.617105 0.1151 BFGS: 26 15:21:07 -856.618665 0.1097 BFGS: 27 15:21:07 -856.619896 0.1061 BFGS: 28 15:21:07 -856.621264 0.1035 BFGS: 29 15:21:07 -856.623611 0.1014 BFGS: 30 15:21:08 -856.626997 0.0992 BFGS: 31 15:21:08 -856.630613 0.0970 BFGS: 32 15:21:08 -856.634349 0.0941 BFGS: 33 15:21:09 -856.638136 0.0905 BFGS: 34 15:21:09 -856.641875 0.0863 BFGS: 35 15:21:09 -856.645532 0.0815 BFGS: 36 15:21:10 -856.649081 0.0764 BFGS: 37 15:21:10 -856.652514 0.0709 BFGS: 38 15:21:10 -856.655824 0.0653 BFGS: 39 15:21:10 -856.659011 0.0596 BFGS: 40 15:21:11 -856.662077 0.0538 BFGS: 41 15:21:11 -856.665027 0.0529 BFGS: 42 15:21:11 -856.667865 0.0525 BFGS: 43 15:21:12 -856.670599 0.0517 BFGS: 44 15:21:12 -856.673235 0.0504 BFGS: 45 15:21:12 -856.675777 0.0489 BFGS: 46 15:21:12 -856.678229 0.0469 BFGS: 47 15:21:13 -856.680594 0.0445 BFGS: 48 15:21:13 -856.682869 0.0418 BFGS: 49 15:21:13 -856.685050 0.0397 BFGS: 50 15:21:14 -856.687128 0.0386 BFGS: 51 15:21:14 -856.689089 0.0366 BFGS: 52 15:21:14 -856.690913 0.0336 BFGS: 53 15:21:14 -856.692568 0.0305 BFGS: 54 15:21:15 -856.694000 0.0257 BFGS: 55 15:21:15 -856.695092 0.0171 BFGS: 56 15:21:15 -856.695459 0.0135 BFGS: 57 15:21:16 -856.695785 0.0150 BFGS: 58 15:21:16 -856.695906 0.0154 BFGS: 59 15:21:16 -856.695925 0.0152 BFGS: 60 15:21:16 -856.695930 0.0151 BFGS: 61 15:21:16 -856.695944 0.0147 BFGS: 62 15:21:17 -856.695974 0.0142 BFGS: 63 15:21:17 -856.696040 0.0131 BFGS: 64 15:21:17 -856.696163 0.0114 BFGS: 65 15:21:17 -856.696356 0.0107 BFGS: 66 15:21:18 -856.696606 0.0133 BFGS: 67 15:21:18 -856.696889 0.0142 BFGS: 68 15:21:18 -856.697180 0.0120 BFGS: 69 15:21:18 -856.697410 0.0067 BFGS: 70 15:21:18 -856.697515 0.0021 BFGS: 71 15:21:19 -856.697537 0.0010 BFGS: 72 15:21:19 -856.697539 0.0006 BFGS: 73 15:21:19 -856.697540 0.0004 BFGS: 74 15:21:19 -856.697540 0.0002 BFGS: 75 15:21:19 -856.697540 0.0000 BFGS: 76 15:21:20 -856.697540 0.0000 BFGS: 77 15:21:20 -856.697540 0.0000 BFGS: 78 15:21:20 -856.697540 0.0000 BFGS: 79 15:21:20 -856.697540 0.0000 BFGS: 80 15:21:21 -856.697540 0.0000 BFGS: 81 15:21:21 -856.697540 0.0000 BFGS: 82 15:21:21 -856.697540 0.0000 BFGS: 83 15:21:21 -856.697540 0.0000 Minimization converged after 83 steps. Maximum force component: 3.542631191004453e-09 eV/Angstrom Maximum stress component: 1.2765248034920304e-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] [0.00000000e+00 4.13806315e-01 8.77791310e-02] [9.56315093e-36 5.86193685e-01 9.12220869e-01] [2.37304759e-35 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([[17.013923834712465, 0.0, 0.0], [0.0, 9.175740488234599, -2.6685812804177175e-33], [0.0, 2.235000172513275e-31, 9.16540592087433]]) forces = [[ 0.00000000e+00 -1.51054406e-09 -1.87334721e-09] [ 0.00000000e+00 1.51054406e-09 -1.87334721e-09] [ 0.00000000e+00 -1.51054406e-09 1.87334721e-09] [ 0.00000000e+00 1.51054406e-09 1.87334721e-09] [ 0.00000000e+00 -1.51054406e-09 -1.87334721e-09] [ 0.00000000e+00 1.51054406e-09 -1.87334721e-09] [ 0.00000000e+00 -1.51054406e-09 1.87334721e-09] [ 0.00000000e+00 1.51054406e-09 1.87334721e-09] [-1.01527807e-09 2.21379842e-09 -6.43839158e-43] [ 1.01527807e-09 -2.21379842e-09 6.43839158e-43] [ 1.01527807e-09 2.21379842e-09 -6.43839158e-43] [-1.01527807e-09 -2.21379842e-09 6.43839158e-43] [-1.01527807e-09 2.21379842e-09 -6.43839158e-43] [ 1.01527807e-09 -2.21379842e-09 6.43839158e-43] [ 1.01527807e-09 2.21379842e-09 -6.43839158e-43] [-1.01527807e-09 -2.21379842e-09 6.43839158e-43] [-2.45561208e-09 2.41633331e-42 9.90902638e-11] [ 2.45561208e-09 2.41633331e-42 9.90902638e-11] [ 2.45561208e-09 -2.41633331e-42 -9.90902638e-11] [-2.45561208e-09 -2.41633331e-42 -9.90902638e-11] [-2.45561208e-09 2.41633331e-42 9.90902638e-11] [ 2.45561208e-09 4.52398934e-31 9.90902638e-11] [ 2.45561208e-09 -4.52398934e-31 -9.90902638e-11] [-2.45561208e-09 -4.52398934e-31 -9.90902638e-11] [ 1.75299527e-09 2.25346277e-09 -8.30724618e-11] [-1.75299527e-09 -2.25346277e-09 -8.30724618e-11] [-1.75299527e-09 2.25346277e-09 8.30724618e-11] [ 1.75299527e-09 -2.25346277e-09 8.30724618e-11] [ 1.75299527e-09 2.25346277e-09 -8.30724618e-11] [-1.75299527e-09 -2.25346277e-09 -8.30724618e-11] [-1.75299527e-09 2.25346277e-09 8.30724618e-11] [ 1.75299527e-09 -2.25346277e-09 8.30724618e-11] [-1.75299527e-09 -2.25346277e-09 8.30724618e-11] [ 1.75299527e-09 2.25346277e-09 8.30724618e-11] [ 1.75299527e-09 -2.25346277e-09 -8.30724618e-11] [-1.75299527e-09 2.25346277e-09 -8.30724618e-11] [-1.75299527e-09 -2.25346277e-09 8.30724618e-11] [ 1.75299527e-09 2.25346277e-09 8.30724618e-11] [ 1.75299527e-09 -2.25346277e-09 -8.30724618e-11] [-1.75299527e-09 2.25346277e-09 -8.30724618e-11] [-6.03891276e-10 3.54263119e-09 2.53025525e-09] [ 6.03891276e-10 -3.54263119e-09 2.53025525e-09] [ 6.03891276e-10 3.54263119e-09 -2.53025525e-09] [-6.03891276e-10 -3.54263119e-09 -2.53025525e-09] [-6.03891276e-10 3.54263119e-09 2.53025525e-09] [ 6.03891276e-10 -3.54263119e-09 2.53025525e-09] [ 6.03891276e-10 3.54263119e-09 -2.53025525e-09] [-6.03891276e-10 -3.54263119e-09 -2.53025525e-09] [ 6.03891276e-10 -3.54263119e-09 -2.53025525e-09] [-6.03891276e-10 3.54263119e-09 -2.53025525e-09] [-6.03891276e-10 -3.54263119e-09 2.53025525e-09] [ 6.03891276e-10 3.54263119e-09 2.53025525e-09] [ 6.03891276e-10 -3.54263119e-09 -2.53025525e-09] [-6.03891276e-10 3.54263119e-09 -2.53025525e-09] [-6.03891276e-10 -3.54263119e-09 2.53025525e-09] [ 6.03891276e-10 3.54263119e-09 2.53025525e-09] [-1.60409426e-09 1.04542343e-09 -9.44554911e-11] [ 1.60409426e-09 -1.04542343e-09 -9.44554911e-11] [ 1.60409426e-09 1.04542343e-09 9.44554911e-11] [-1.60409426e-09 -1.04542343e-09 9.44554911e-11] [-1.60409426e-09 1.04542343e-09 -9.44554911e-11] [ 1.60409426e-09 -1.04542343e-09 -9.44554911e-11] [ 1.60409426e-09 1.04542343e-09 9.44554911e-11] [-1.60409426e-09 -1.04542343e-09 9.44554911e-11] [ 1.60409426e-09 -1.04542343e-09 9.44554911e-11] [-1.60409426e-09 1.04542343e-09 9.44554911e-11] [-1.60409426e-09 -1.04542343e-09 -9.44554911e-11] [ 1.60409426e-09 1.04542343e-09 -9.44554911e-11] [ 1.60409426e-09 -1.04542343e-09 9.44554911e-11] [-1.60409426e-09 1.04542343e-09 9.44554911e-11] [-1.60409426e-09 -1.04542343e-09 -9.44554911e-11] [ 1.60409426e-09 1.04542343e-09 -9.44554911e-11] [-1.49017793e-09 -6.14745211e-10 6.70267111e-10] [ 1.49017793e-09 6.14745211e-10 6.70267111e-10] [ 1.49017793e-09 -6.14745211e-10 -6.70267111e-10] [-1.49017793e-09 6.14745211e-10 -6.70267111e-10] [-1.49017793e-09 -6.14745211e-10 6.70267111e-10] [ 1.49017793e-09 6.14745211e-10 6.70267111e-10] [ 1.49017793e-09 -6.14745211e-10 -6.70267111e-10] [-1.49017793e-09 6.14745211e-10 -6.70267111e-10] [ 1.49017793e-09 6.14745211e-10 -6.70267111e-10] [-1.49017793e-09 -6.14745211e-10 -6.70267111e-10] [-1.49017793e-09 6.14745211e-10 6.70267111e-10] [ 1.49017793e-09 -6.14745211e-10 6.70267111e-10] [ 1.49017793e-09 6.14745211e-10 -6.70267111e-10] [-1.49017793e-09 -6.14745211e-10 -6.70267111e-10] [-1.49017793e-09 6.14745211e-10 6.70267111e-10] [ 1.49017793e-09 -6.14745211e-10 6.70267111e-10] [-6.14668359e-10 -8.59998615e-10 9.19218496e-10] [ 6.14668359e-10 8.59998615e-10 9.19218496e-10] [ 6.14668359e-10 -8.59998615e-10 -9.19218496e-10] [-6.14668359e-10 8.59998615e-10 -9.19218496e-10] [-6.14668359e-10 -8.59998615e-10 9.19218496e-10] [ 6.14668359e-10 8.59998615e-10 9.19218496e-10] [ 6.14668359e-10 -8.59998615e-10 -9.19218496e-10] [-6.14668359e-10 8.59998615e-10 -9.19218496e-10] [ 6.14668359e-10 8.59998615e-10 -9.19218496e-10] [-6.14668359e-10 -8.59998615e-10 -9.19218496e-10] [-6.14668359e-10 8.59998615e-10 9.19218496e-10] [ 6.14668359e-10 -8.59998615e-10 9.19218496e-10] [ 6.14668359e-10 8.59998615e-10 -9.19218496e-10] [-6.14668359e-10 -8.59998615e-10 -9.19218496e-10] [-6.14668359e-10 8.59998615e-10 9.19218496e-10] [ 6.14668359e-10 -8.59998615e-10 9.19218496e-10] [-9.32128863e-10 -2.93582928e-09 -1.98752756e-09] [ 9.32128863e-10 2.93582928e-09 -1.98752756e-09] [ 9.32128863e-10 -2.93582928e-09 1.98752756e-09] [-9.32128863e-10 2.93582928e-09 1.98752756e-09] [-9.32128863e-10 -2.93582928e-09 -1.98752756e-09] [ 9.32128863e-10 2.93582928e-09 -1.98752756e-09] [ 9.32128863e-10 -2.93582928e-09 1.98752756e-09] [-9.32128863e-10 2.93582928e-09 1.98752756e-09] [ 9.32128863e-10 2.93582928e-09 1.98752756e-09] [-9.32128863e-10 -2.93582928e-09 1.98752756e-09] [-9.32128863e-10 2.93582928e-09 -1.98752756e-09] [ 9.32128863e-10 -2.93582928e-09 -1.98752756e-09] [ 9.32128863e-10 2.93582928e-09 1.98752756e-09] [-9.32128863e-10 -2.93582928e-09 1.98752756e-09] [-9.32128863e-10 2.93582928e-09 -1.98752756e-09] [ 9.32128863e-10 -2.93582928e-09 -1.98752756e-09]] stress = [-8.78606649e-11 -4.16377027e-11 -1.27652480e-10 -2.93128221e-34 0.00000000e+00 0.00000000e+00] energy per atom = -7.139146165345433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0