element(s): ['C'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5124', '1.6642254', '0.062750617'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0.06275062]] spacegroup = 194 cell = [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]] ========================================= Step Time Energy fmax BFGS: 0 15:24:33 -72.691835 18.0401 BFGS: 1 15:24:33 -74.875486 14.9998 BFGS: 2 15:24:33 -76.696244 14.9241 BFGS: 3 15:24:34 -78.230626 9.5793 BFGS: 4 15:24:34 -79.190929 4.4490 BFGS: 5 15:24:34 -79.378442 3.5657 BFGS: 6 15:24:34 -79.416824 2.0395 BFGS: 7 15:24:34 -79.473342 1.5816 BFGS: 8 15:24:34 -79.571618 4.0811 BFGS: 9 15:24:34 -79.660472 6.5835 BFGS: 10 15:24:34 -79.724500 9.0350 BFGS: 11 15:24:34 -79.755820 11.3242 BFGS: 12 15:24:34 -79.778351 11.7483 BFGS: 13 15:24:34 -79.919429 13.5076 BFGS: 14 15:24:34 -80.082944 15.1935 BFGS: 15 15:24:34 -80.269022 16.8057 BFGS: 16 15:24:34 -80.479066 18.3518 BFGS: 17 15:24:34 -80.715166 19.8395 BFGS: 18 15:24:34 -80.982247 21.2754 BFGS: 19 15:24:34 -81.274554 22.6762 BFGS: 20 15:24:34 -81.597944 24.0390 BFGS: 21 15:24:34 -81.953647 25.3752 BFGS: 22 15:24:34 -82.342161 26.6919 BFGS: 23 15:24:34 -82.763282 27.9951 BFGS: 24 15:24:34 -83.216135 29.2897 BFGS: 25 15:24:34 -83.699233 30.5795 BFGS: 26 15:24:34 -84.210514 31.8671 BFGS: 27 15:24:34 -84.750675 33.1344 BFGS: 28 15:24:35 -85.829826 34.4035 BFGS: 29 15:24:35 -86.972192 35.3263 BFGS: 30 15:24:35 -89.401654 37.7274 BFGS: 31 15:24:35 -92.640123 39.9479 BFGS: 32 15:24:35 -96.051238 42.5471 BFGS: 33 15:24:35 -100.258185 44.6510 BFGS: 34 15:24:35 -104.573337 46.2677 BFGS: 35 15:24:35 -109.210331 49.0732 BFGS: 36 15:24:35 -114.188884 52.2425 BFGS: 37 15:24:35 -119.507579 55.4419 BFGS: 38 15:24:35 -125.160598 58.7555 BFGS: 39 15:24:35 -131.154463 62.1207 BFGS: 40 15:24:35 -137.475731 65.2831 BFGS: 41 15:24:35 -144.109341 68.2806 BFGS: 42 15:24:35 -151.009303 70.5377 BFGS: 43 15:24:35 -158.085171 71.6786 BFGS: 44 15:24:35 -165.202746 71.2065 BFGS: 45 15:24:35 -172.141999 67.9142 BFGS: 46 15:24:36 -178.569462 60.6443 BFGS: 47 15:24:36 -183.996100 47.3450 BFGS: 48 15:24:36 -187.677999 25.3531 BFGS: 49 15:24:36 -188.535758 10.2547 BFGS: 50 15:24:36 -188.666076 3.8467 BFGS: 51 15:24:36 -188.663631 3.9514 BFGS: 52 15:24:36 -188.678674 0.8188 BFGS: 53 15:24:36 -188.680247 0.4809 BFGS: 54 15:24:36 -188.681134 0.0999 BFGS: 55 15:24:36 -188.681139 0.0062 BFGS: 56 15:24:36 -188.681139 0.0001 BFGS: 57 15:24:36 -188.681139 0.0000 BFGS: 58 15:24:36 -188.681139 0.0000 Minimization converged after 58 steps. Maximum force component: 3.171257377504977e-10 eV/Angstrom Maximum stress component: 1.974643152507704e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.33333333 0.66666667 0.1149002 ] [0.66666666 0.33333334 0.6149002 ] [0.66666666 0.33333334 0.8850998 ] [0.33333333 0.66666667 0.3850998 ]] cellpar = Cell([[1.4722643073960724, 9.965086700727509e-17, -7.401893340645008e-35], [-0.7361321536980362, 1.2750182912901051, -1.624061200193149e-35], [-7.3570116973208116e-34, -1.6476691003033683e-33, 5.30031790722588]]) forces = [[ 3.87137251e-30 -4.02324833e-30 3.17125738e-10] [ 1.54854901e-30 2.68216556e-30 3.17125738e-10] [-7.74274503e-31 -1.34108278e-30 -3.17125738e-10] [-1.54854901e-30 -2.68216556e-30 -3.17125738e-10]] stress = [ 1.68229510e-10 1.68229510e-10 -1.97464315e-10 -1.57382568e-41 -5.45372804e-42 2.63204076e-27] energy per atom = -47.17028484969523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0