element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 17:34:52 -118.972959 0.1555 BFGS: 1 17:34:53 -118.977018 0.1526 BFGS: 2 17:34:53 -119.037603 0.0972 BFGS: 3 17:34:53 -119.053652 0.0743 BFGS: 4 17:34:54 -119.056941 0.0664 BFGS: 5 17:34:54 -119.057777 0.0634 BFGS: 6 17:34:54 -119.058259 0.0621 BFGS: 7 17:34:55 -119.059181 0.0613 BFGS: 8 17:34:55 -119.061500 0.0624 BFGS: 9 17:34:55 -119.065366 0.0672 BFGS: 10 17:34:56 -119.069744 0.0730 BFGS: 11 17:34:56 -119.075183 0.0784 BFGS: 12 17:34:57 -119.081711 0.0820 BFGS: 13 17:34:57 -119.088801 0.0804 BFGS: 14 17:34:58 -119.095440 0.0731 BFGS: 15 17:34:58 -119.101193 0.0621 BFGS: 16 17:34:59 -119.105799 0.0502 BFGS: 17 17:34:59 -119.109458 0.0416 BFGS: 18 17:35:00 -119.112773 0.0398 BFGS: 19 17:35:00 -119.116454 0.0451 BFGS: 20 17:35:01 -119.121734 0.0556 BFGS: 21 17:35:01 -119.129095 0.0649 BFGS: 22 17:35:02 -119.137536 0.0630 BFGS: 23 17:35:02 -119.144477 0.0442 BFGS: 24 17:35:03 -119.149630 0.0129 BFGS: 25 17:35:03 -119.154108 0.0254 BFGS: 26 17:35:04 -119.158074 0.0542 BFGS: 27 17:35:05 -119.161176 0.0880 BFGS: 28 17:35:05 -119.165206 0.1045 BFGS: 29 17:35:06 -119.180797 0.1538 BFGS: 30 17:35:06 -119.203934 0.1458 BFGS: 31 17:35:07 -119.221299 0.0904 BFGS: 32 17:35:07 -119.231140 0.0361 BFGS: 33 17:35:08 -119.233476 0.0104 BFGS: 34 17:35:08 -119.233781 0.0033 BFGS: 35 17:35:09 -119.233819 0.0006 BFGS: 36 17:35:10 -119.233820 0.0001 BFGS: 37 17:35:10 -119.233820 0.0000 BFGS: 38 17:35:11 -119.233820 0.0000 Minimization converged after 38 steps. Maximum force component: 2.503622328992877e-10 eV/Angstrom Maximum stress component: 3.6839566135616023e-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'] basis = [[0.1022617 0.1022617 0.1022617] [0.3977383 0.8977383 0.6022617] [0.8977383 0.6022617 0.3977383] [0.6022617 0.3977383 0.8977383] [0.6022617 0.6022617 0.6022617] [0.8977383 0.3977383 0.1022617] [0.3977383 0.1022617 0.8977383] [0.1022617 0.8977383 0.3977383] [0.8977383 0.8977383 0.8977383] [0.6022617 0.1022617 0.3977383] [0.1022617 0.3977383 0.6022617] [0.3977383 0.6022617 0.1022617] [0.3977383 0.3977383 0.3977383] [0.1022617 0.6022617 0.8977383] [0.6022617 0.8977383 0.1022617] [0.8977383 0.1022617 0.6022617]] cellpar = Cell([[4.203221794534059, 2.841886129798641e-38, 0.0], [-2.7620073014302037e-37, 4.203221794534059, 0.0], [0.0, 0.0, 4.203221794534059]]) forces = [[ 2.50362233e-10 2.50362233e-10 2.50362233e-10] [-2.50362233e-10 -2.50362233e-10 2.50362233e-10] [-2.50362233e-10 2.50362233e-10 -2.50362233e-10] [ 2.50362233e-10 -2.50362233e-10 -2.50362233e-10] [ 2.50362233e-10 2.50362233e-10 2.50362233e-10] [-2.50362233e-10 -2.50362233e-10 2.50362233e-10] [-2.50362233e-10 2.50362233e-10 -2.50362233e-10] [ 2.50362233e-10 -2.50362233e-10 -2.50362233e-10] [-2.50362233e-10 -2.50362233e-10 -2.50362233e-10] [ 2.50362233e-10 2.50362233e-10 -2.50362233e-10] [ 2.50362233e-10 -2.50362233e-10 2.50362233e-10] [-2.50362233e-10 2.50362233e-10 2.50362233e-10] [-2.50362233e-10 -2.50362233e-10 -2.50362233e-10] [ 2.50362233e-10 2.50362233e-10 -2.50362233e-10] [ 2.50362233e-10 -2.50362233e-10 2.50362233e-10] [-2.50362233e-10 2.50362233e-10 2.50362233e-10]] stress = [-3.68395661e-10 -3.68395661e-10 -3.68395661e-10 0.00000000e+00 0.00000000e+00 -4.65119541e-34] energy per atom = -0.0577632359469753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0