element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 10:42:03 -118.497104 0.148682 BFGS: 1 10:42:04 -118.498052 0.148878 BFGS: 2 10:42:04 -118.520784 0.154877 BFGS: 3 10:42:05 -118.544835 0.167020 BFGS: 4 10:42:05 -118.571188 0.184939 BFGS: 5 10:42:06 -118.600354 0.203697 BFGS: 6 10:42:06 -118.632163 0.219863 BFGS: 7 10:42:06 -118.666137 0.232532 BFGS: 8 10:42:07 -118.701736 0.241459 BFGS: 9 10:42:07 -118.738360 0.246076 BFGS: 10 10:42:07 -118.775300 0.245527 BFGS: 11 10:42:08 -118.811729 0.239229 BFGS: 12 10:42:08 -118.846794 0.227486 BFGS: 13 10:42:09 -118.879769 0.211596 BFGS: 14 10:42:09 -118.910150 0.193215 BFGS: 15 10:42:09 -118.937685 0.173900 BFGS: 16 10:42:10 -118.962379 0.155802 BFGS: 17 10:42:10 -118.984614 0.141377 BFGS: 18 10:42:11 -119.004981 0.130633 BFGS: 19 10:42:11 -119.023872 0.121253 BFGS: 20 10:42:11 -119.041307 0.110917 BFGS: 21 10:42:12 -119.057038 0.098442 BFGS: 22 10:42:12 -119.070715 0.083504 BFGS: 23 10:42:13 -119.081970 0.066195 BFGS: 24 10:42:13 -119.090482 0.047050 BFGS: 25 10:42:13 -119.096032 0.026845 BFGS: 26 10:42:14 -119.098517 0.006280 BFGS: 27 10:42:14 -119.098662 0.000025 BFGS: 28 10:42:15 -119.098662 0.000000 BFGS: 29 10:42:15 -119.098662 0.000000 Minimization converged after 29 steps. Maximum force component: 4.918929774031426e-31 eV/Angstrom Maximum stress component: 1.372981051045181e-13 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'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.205273834182772, -4.3386554998580195e-34, 1.7013842446975494e-34], [1.0682835335705767e-33, 5.205273834182772, -9.463056047903477e-18], [-3.086842912014968e-33, -9.463056047903472e-18, 5.205273834182772]]) forces = [[ 2.13866512e-31 8.55466048e-32 1.71093210e-31] [ 1.60399884e-31 1.49706558e-31 8.01999420e-32] [-1.06933256e-31 -4.27733024e-32 -1.71093210e-31] [ 1.28319907e-31 -3.20799768e-32 9.62399304e-32] [-7.48532792e-32 1.17626582e-31 2.13866512e-32] [-9.62399304e-32 -3.10106442e-31 4.81199652e-31] [-2.13866512e-32 -2.13866512e-32 -3.20799768e-31] [ 9.62399304e-32 2.13866512e-32 2.13866512e-32] [-1.28319907e-31 8.55466048e-32 -3.20799768e-32] [-2.03173186e-31 3.20799768e-32 3.20799768e-32] [ 6.41599536e-32 2.78026465e-31 1.28319907e-31] [-1.17626582e-31 -8.55466048e-32 5.34666280e-32] [ 1.81786535e-31 7.48532792e-32 1.12279919e-31] [-1.06933256e-31 3.20799768e-32 3.20799768e-32] [ 1.81786535e-31 1.17626582e-31 4.91892977e-31] [ 1.49706558e-31 -1.16641171e-49 6.41599536e-32]] stress = [-1.37298105e-13 -1.37298105e-13 -1.37298105e-13 -7.65923040e-30 -7.58196973e-35 -2.18822733e-51] energy per atom = -0.049315826773300486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0