element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:02 -123.142184 1.3087 BFGS: 1 16:14:02 -123.286213 0.8821 BFGS: 2 16:14:02 -123.407605 0.3481 BFGS: 3 16:14:03 -123.417375 0.2695 BFGS: 4 16:14:03 -123.434706 0.2413 BFGS: 5 16:14:03 -123.437480 0.2251 BFGS: 6 16:14:04 -123.442756 0.1828 BFGS: 7 16:14:04 -123.446477 0.1476 BFGS: 8 16:14:05 -123.450741 0.1209 BFGS: 9 16:14:05 -123.454903 0.1296 BFGS: 10 16:14:05 -123.459399 0.1482 BFGS: 11 16:14:06 -123.463631 0.1357 BFGS: 12 16:14:06 -123.467289 0.1259 BFGS: 13 16:14:06 -123.469567 0.1142 BFGS: 14 16:14:07 -123.470713 0.1056 BFGS: 15 16:14:07 -123.471388 0.0995 BFGS: 16 16:14:08 -123.472081 0.0917 BFGS: 17 16:14:08 -123.473122 0.0763 BFGS: 18 16:14:08 -123.474538 0.0769 BFGS: 19 16:14:09 -123.475728 0.0477 BFGS: 20 16:14:10 -123.476196 0.0352 BFGS: 21 16:14:10 -123.476302 0.0344 BFGS: 22 16:14:11 -123.476349 0.0326 BFGS: 23 16:14:11 -123.476414 0.0301 BFGS: 24 16:14:12 -123.476499 0.0273 BFGS: 25 16:14:12 -123.476602 0.0259 BFGS: 26 16:14:13 -123.476717 0.0237 BFGS: 27 16:14:13 -123.476856 0.0242 BFGS: 28 16:14:14 -123.477028 0.0270 BFGS: 29 16:14:14 -123.477220 0.0263 BFGS: 30 16:14:15 -123.477373 0.0227 BFGS: 31 16:14:15 -123.477443 0.0103 BFGS: 32 16:14:15 -123.477459 0.0036 BFGS: 33 16:14:16 -123.477461 0.0025 BFGS: 34 16:14:16 -123.477462 0.0024 BFGS: 35 16:14:17 -123.477462 0.0024 BFGS: 36 16:14:17 -123.477463 0.0023 BFGS: 37 16:14:17 -123.477464 0.0023 BFGS: 38 16:14:18 -123.477466 0.0024 BFGS: 39 16:14:18 -123.477467 0.0026 BFGS: 40 16:14:19 -123.477469 0.0023 BFGS: 41 16:14:19 -123.477472 0.0022 BFGS: 42 16:14:19 -123.477473 0.0015 BFGS: 43 16:14:20 -123.477474 0.0006 BFGS: 44 16:14:20 -123.477474 0.0001 BFGS: 45 16:14:21 -123.477474 0.0001 BFGS: 46 16:14:21 -123.477474 0.0001 BFGS: 47 16:14:22 -123.477474 0.0000 BFGS: 48 16:14:22 -123.477474 0.0000 BFGS: 49 16:14:23 -123.477474 0.0000 BFGS: 50 16:14:23 -123.477474 0.0000 BFGS: 51 16:14:23 -123.477474 0.0000 Minimization converged after 51 steps. Maximum force component: 6.20243517920134e-09 eV/Angstrom Maximum stress component: 5.566981506254812e-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 = [[5.06060755e-02 2.82013005e-35 1.24135960e-01] [9.49393924e-01 2.25610404e-34 8.75864040e-01] [5.50606076e-01 5.00000000e-01 1.24135960e-01] [4.49393924e-01 5.00000000e-01 8.75864040e-01] [5.52749995e-01 1.88008670e-35 3.46891966e-01] [4.47250005e-01 1.88008670e-34 6.53108034e-01] [5.27499952e-02 5.00000000e-01 3.46891966e-01] [9.47250005e-01 5.00000000e-01 6.53108034e-01] [2.14316567e-01 3.38415607e-34 9.41484444e-01] [7.85683433e-01 0.00000000e+00 5.85155563e-02] [7.14316567e-01 5.00000000e-01 9.41484444e-01] [2.85683433e-01 5.00000000e-01 5.85155563e-02] [7.30593084e-01 1.50406936e-34 4.17038757e-01] [2.69406916e-01 1.31606069e-34 5.82961243e-01] [2.30593084e-01 5.00000000e-01 4.17038757e-01] [7.69406916e-01 5.00000000e-01 5.82961243e-01]] cellpar = Cell([[9.257956582356105, 6.063906437254205e-19, 0.0751754457394279], [1.717930692012127e-19, 2.560958945947826, -4.1850332629056893e-19], [0.5447892407630626, -6.186982286392127e-19, 4.065916231032935]]) forces = [[-1.39863448e-09 3.23135848e-28 -2.58552177e-09] [ 1.39863448e-09 -3.23135848e-28 2.58552177e-09] [-1.39863448e-09 3.23135848e-28 -2.58552177e-09] [ 1.39863448e-09 -3.23135848e-28 2.58552177e-09] [ 1.94630865e-09 5.66318521e-28 -2.70788333e-09] [-1.94630865e-09 -5.66318521e-28 2.70788333e-09] [ 1.94630865e-09 5.66318521e-28 -2.70788333e-09] [-1.94630865e-09 -5.66326413e-28 2.70788333e-09] [ 4.88339357e-10 -8.40825599e-28 5.42126562e-09] [-4.88339357e-10 8.40841382e-28 -5.42126562e-09] [ 4.88339357e-10 -8.40841382e-28 5.42126562e-09] [-4.88339357e-10 8.40841382e-28 -5.42126562e-09] [-6.20243518e-09 -2.78755646e-28 -8.41463451e-10] [ 6.20243518e-09 2.78795104e-28 8.41463451e-10] [-6.20243518e-09 -2.78731972e-28 -8.41463451e-10] [ 6.20243518e-09 2.78763538e-28 8.41463451e-10]] stress = [ 8.68637994e-11 4.05325259e-10 -2.67979858e-10 -8.99627049e-26 -5.56698151e-10 -2.96482890e-30] energy per atom = -0.35478365466238326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0