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 16:15:33 -72.691835 18.040051 BFGS: 1 16:15:33 -74.875486 14.999766 BFGS: 2 16:15:33 -76.696244 14.924144 BFGS: 3 16:15:33 -78.230626 9.579298 BFGS: 4 16:15:33 -79.190929 4.448982 BFGS: 5 16:15:33 -79.378442 3.565654 BFGS: 6 16:15:33 -79.416824 2.039517 BFGS: 7 16:15:33 -79.473342 1.581619 BFGS: 8 16:15:33 -79.571618 4.081149 BFGS: 9 16:15:33 -79.660472 6.583548 BFGS: 10 16:15:33 -79.724500 9.035041 BFGS: 11 16:15:33 -79.755820 11.324201 BFGS: 12 16:15:33 -79.778351 11.748257 BFGS: 13 16:15:33 -79.919429 13.507557 BFGS: 14 16:15:33 -80.082944 15.193466 BFGS: 15 16:15:33 -80.269022 16.805713 BFGS: 16 16:15:33 -80.479066 18.351848 BFGS: 17 16:15:33 -80.715166 19.839476 BFGS: 18 16:15:33 -80.982247 21.275418 BFGS: 19 16:15:33 -81.274554 22.676157 BFGS: 20 16:15:33 -81.597944 24.038990 BFGS: 21 16:15:33 -81.953647 25.375160 BFGS: 22 16:15:33 -82.342161 26.691856 BFGS: 23 16:15:33 -82.763282 27.995080 BFGS: 24 16:15:34 -83.216135 29.289702 BFGS: 25 16:15:34 -83.699233 30.579473 BFGS: 26 16:15:34 -84.210514 31.867070 BFGS: 27 16:15:34 -84.750675 33.134354 BFGS: 28 16:15:34 -85.829826 34.403481 BFGS: 29 16:15:34 -86.972192 35.326269 BFGS: 30 16:15:34 -89.401654 37.727411 BFGS: 31 16:15:34 -92.640123 39.947875 BFGS: 32 16:15:34 -96.051238 42.547111 BFGS: 33 16:15:34 -100.258185 44.651002 BFGS: 34 16:15:34 -104.573337 46.267676 BFGS: 35 16:15:34 -109.210331 49.073235 BFGS: 36 16:15:34 -114.188884 52.242537 BFGS: 37 16:15:34 -119.507579 55.441873 BFGS: 38 16:15:34 -125.160598 58.755528 BFGS: 39 16:15:34 -131.154463 62.120662 BFGS: 40 16:15:34 -137.475731 65.283109 BFGS: 41 16:15:34 -144.109341 68.280591 BFGS: 42 16:15:34 -151.009303 70.537706 BFGS: 43 16:15:34 -158.085171 71.678625 BFGS: 44 16:15:34 -165.202746 71.206531 BFGS: 45 16:15:35 -172.141999 67.914220 BFGS: 46 16:15:35 -178.569462 60.644331 BFGS: 47 16:15:35 -183.996100 47.345031 BFGS: 48 16:15:35 -187.677999 25.353093 BFGS: 49 16:15:35 -188.535758 10.254734 BFGS: 50 16:15:35 -188.666076 3.846745 BFGS: 51 16:15:35 -188.663631 3.951410 BFGS: 52 16:15:35 -188.678674 0.818764 BFGS: 53 16:15:35 -188.680247 0.480869 BFGS: 54 16:15:35 -188.681134 0.099861 BFGS: 55 16:15:35 -188.681139 0.006159 BFGS: 56 16:15:35 -188.681139 0.000060 BFGS: 57 16:15:35 -188.681139 0.000003 BFGS: 58 16:15:35 -188.681139 0.000000 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