element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:21:49 -40.673758 31.9141 BFGS: 1 15:21:49 -43.301086 21.0165 BFGS: 2 15:21:49 -44.960314 12.3492 BFGS: 3 15:21:49 -45.855037 5.4905 BFGS: 4 15:21:49 -46.140926 0.9628 BFGS: 5 15:21:49 -46.171560 0.9901 BFGS: 6 15:21:49 -46.200545 1.0427 BFGS: 7 15:21:49 -46.238283 1.5401 BFGS: 8 15:21:49 -46.279062 1.9288 BFGS: 9 15:21:49 -46.317671 2.3968 BFGS: 10 15:21:49 -46.350283 2.9306 BFGS: 11 15:21:49 -46.520879 1.5187 BFGS: 12 15:21:49 -46.595249 1.6405 BFGS: 13 15:21:49 -46.687984 1.9507 BFGS: 14 15:21:49 -46.788957 2.1013 BFGS: 15 15:21:49 -46.898813 2.2649 BFGS: 16 15:21:49 -47.016586 2.4438 BFGS: 17 15:21:49 -47.143891 2.6391 BFGS: 18 15:21:49 -47.281225 2.8529 BFGS: 19 15:21:49 -47.429747 3.0871 BFGS: 20 15:21:49 -47.590457 3.3439 BFGS: 21 15:21:49 -47.764596 3.6259 BFGS: 22 15:21:49 -47.953483 3.9360 BFGS: 23 15:21:49 -48.158614 4.2774 BFGS: 24 15:21:49 -48.381647 4.6537 BFGS: 25 15:21:49 -48.624437 5.0691 BFGS: 26 15:21:49 -48.890970 5.5777 BFGS: 27 15:21:49 -49.182154 6.0885 BFGS: 28 15:21:49 -49.500377 6.6529 BFGS: 29 15:21:49 -49.848313 7.2802 BFGS: 30 15:21:49 -50.229364 7.9772 BFGS: 31 15:21:49 -50.647235 8.7534 BFGS: 32 15:21:49 -51.107055 9.6787 BFGS: 33 15:21:49 -51.614985 10.6539 BFGS: 34 15:21:49 -52.177138 11.9174 BFGS: 35 15:21:49 -52.803851 13.1643 BFGS: 36 15:21:49 -53.496838 14.5652 BFGS: 37 15:21:50 -54.264323 16.1409 BFGS: 38 15:21:50 -55.116152 18.2198 BFGS: 39 15:21:50 -56.078324 20.2592 BFGS: 40 15:21:50 -57.149280 22.5619 BFGS: 41 15:21:50 -58.348814 25.3198 BFGS: 42 15:21:50 -59.689991 28.2788 BFGS: 43 15:21:50 -61.189277 31.6221 BFGS: 44 15:21:50 -62.867129 35.3942 BFGS: 45 15:21:50 -64.746265 39.6384 BFGS: 46 15:21:50 -66.851435 44.3905 BFGS: 47 15:21:50 -69.208792 49.6677 BFGS: 48 15:21:50 -71.846160 55.6896 BFGS: 49 15:21:50 -74.795285 61.8983 BFGS: 50 15:21:50 -78.066915 68.3564 BFGS: 51 15:21:50 -81.671521 74.9578 BFGS: 52 15:21:50 -85.570452 80.0469 BFGS: 53 15:21:50 -89.671282 82.4125 BFGS: 54 15:21:50 -93.816416 79.6939 BFGS: 55 15:21:50 -97.827898 66.9284 BFGS: 56 15:21:50 -100.789331 33.9774 BFGS: 57 15:21:50 -101.517945 8.8437 BFGS: 58 15:21:50 -101.550664 2.4437 BFGS: 59 15:21:50 -101.552108 0.5357 BFGS: 60 15:21:50 -101.552517 0.1971 BFGS: 61 15:21:50 -101.552668 0.0490 BFGS: 62 15:21:50 -101.552669 0.0046 BFGS: 63 15:21:51 -101.552669 0.0000 BFGS: 64 15:21:51 -101.552669 0.0000 BFGS: 65 15:21:51 -101.552669 0.0000 Minimization converged after 65 steps. Maximum force component: 1.845839534532704e-29 eV/Angstrom Maximum stress component: 3.5815934261730264e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.72029676e-34 2.50000000e-01] [4.64200789e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.507013850580762, 6.150224651661537e-17, 1.0320736840463562e-28], [-1.253506925290381, 2.171137682242383, 2.064147601182192e-28], [3.8826421753635746e-28, 1.1208199890906506e-27, 2.822391810378817]]) forces = [[-1.58214817e-29 9.13453673e-30 -2.96863274e-30] [ 1.58214817e-29 -9.13453673e-30 2.96863274e-30] [ 1.84583953e-29 -9.13453673e-30 -3.25665130e-58] [-1.45030249e-29 6.85090255e-30 2.17110095e-58]] stress = [-1.98550086e-11 -1.98550086e-11 -3.58159343e-10 -1.81034912e-32 -1.27746741e-32 1.09047229e-26] energy per atom = -25.388167253556734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0