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 15:03:46 -118.497104 0.148682 BFGS: 1 15:03:46 -118.498052 0.148878 BFGS: 2 15:03:47 -118.520784 0.154877 BFGS: 3 15:03:47 -118.544835 0.167020 BFGS: 4 15:03:47 -118.571188 0.184939 BFGS: 5 15:03:48 -118.600354 0.203697 BFGS: 6 15:03:48 -118.632163 0.219863 BFGS: 7 15:03:48 -118.666137 0.232532 BFGS: 8 15:03:48 -118.701736 0.241459 BFGS: 9 15:03:49 -118.738360 0.246076 BFGS: 10 15:03:49 -118.775300 0.245527 BFGS: 11 15:03:49 -118.811729 0.239229 BFGS: 12 15:03:50 -118.846794 0.227486 BFGS: 13 15:03:50 -118.879769 0.211596 BFGS: 14 15:03:50 -118.910150 0.193215 BFGS: 15 15:03:50 -118.937685 0.173900 BFGS: 16 15:03:51 -118.962379 0.155802 BFGS: 17 15:03:51 -118.984614 0.141377 BFGS: 18 15:03:51 -119.004981 0.130633 BFGS: 19 15:03:52 -119.023872 0.121253 BFGS: 20 15:03:52 -119.041307 0.110917 BFGS: 21 15:03:53 -119.057038 0.098442 BFGS: 22 15:03:53 -119.070715 0.083504 BFGS: 23 15:03:53 -119.081970 0.066195 BFGS: 24 15:03:54 -119.090482 0.047050 BFGS: 25 15:03:54 -119.096032 0.026845 BFGS: 26 15:03:54 -119.098517 0.006280 BFGS: 27 15:03:54 -119.098662 0.000025 BFGS: 28 15:03:55 -119.098662 0.000000 BFGS: 29 15:03:55 -119.098662 0.000000 Minimization converged after 29 steps. Maximum force component: 2.994131166801736e-31 eV/Angstrom Maximum stress component: 1.37830667737564e-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([[5.205273834182769, -1.4933213635462737e-33, 6.47627945789432e-33], [-3.8090945350122304e-33, 5.205273834182769, 4.244127399823553e-17], [-1.4922474061813856e-32, 4.244127399823554e-17, 5.205273834182769]]) forces = [[ 3.74266396e-32 6.95066164e-32 1.06933256e-32] [-5.34666280e-33 2.35253163e-31 1.63073215e-31] [-2.13866512e-32 -8.55466048e-32 -8.55466048e-32] [ 3.20799768e-32 -1.67083212e-32 -1.61736550e-31] [ 7.48532792e-32 -1.60399884e-32 1.17626582e-31] [-1.60399884e-32 9.08932676e-32 -1.33666570e-32] [ 1.06933256e-31 2.13866512e-32 -8.55466048e-32] [ 7.48532792e-32 -6.41599536e-32 1.06933256e-32] [ 1.49706558e-31 5.98157901e-32 1.12279919e-31] [ 2.13866512e-32 -3.74266396e-32 -1.17626582e-31] [ 4.27733024e-32 2.13866512e-31 1.92479861e-31] [-5.34666280e-33 -6.95066164e-32 1.49706558e-31] [ 8.55466048e-32 5.07932966e-32 4.41099681e-32] [-1.28319907e-31 5.34666280e-33 -2.99413117e-31] [ 1.22973244e-31 -9.62399304e-32 2.78026465e-31] [ 4.27733024e-32 4.27733024e-32 3.48752727e-49]] stress = [-1.37830668e-13 -1.37830668e-13 -1.37830668e-13 3.33927512e-29 7.58196973e-35 -2.36731984e-50] 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