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 14:27:42 -40.673758 31.914145 BFGS: 1 14:27:42 -43.301086 21.016451 BFGS: 2 14:27:42 -44.960314 12.349214 BFGS: 3 14:27:42 -45.855037 5.490467 BFGS: 4 14:27:42 -46.140926 0.962756 BFGS: 5 14:27:42 -46.171560 0.990150 BFGS: 6 14:27:42 -46.200545 1.042741 BFGS: 7 14:27:42 -46.238283 1.540104 BFGS: 8 14:27:42 -46.279062 1.928803 BFGS: 9 14:27:42 -46.317671 2.396760 BFGS: 10 14:27:42 -46.350283 2.930626 BFGS: 11 14:27:42 -46.520879 1.518670 BFGS: 12 14:27:42 -46.595249 1.640541 BFGS: 13 14:27:42 -46.687984 1.950692 BFGS: 14 14:27:42 -46.788957 2.101334 BFGS: 15 14:27:42 -46.898813 2.264852 BFGS: 16 14:27:42 -47.016586 2.443783 BFGS: 17 14:27:42 -47.143891 2.639092 BFGS: 18 14:27:42 -47.281225 2.852920 BFGS: 19 14:27:42 -47.429747 3.087076 BFGS: 20 14:27:43 -47.590457 3.343922 BFGS: 21 14:27:43 -47.764596 3.625939 BFGS: 22 14:27:43 -47.953483 3.936021 BFGS: 23 14:27:43 -48.158614 4.277384 BFGS: 24 14:27:43 -48.381647 4.653693 BFGS: 25 14:27:43 -48.624437 5.069086 BFGS: 26 14:27:43 -48.890970 5.577651 BFGS: 27 14:27:43 -49.182154 6.088486 BFGS: 28 14:27:43 -49.500377 6.652892 BFGS: 29 14:27:43 -49.848313 7.280216 BFGS: 30 14:27:43 -50.229364 7.977199 BFGS: 31 14:27:43 -50.647235 8.753383 BFGS: 32 14:27:43 -51.107055 9.678670 BFGS: 33 14:27:43 -51.614985 10.653897 BFGS: 34 14:27:43 -52.177138 11.917398 BFGS: 35 14:27:43 -52.803851 13.164305 BFGS: 36 14:27:43 -53.496838 14.565185 BFGS: 37 14:27:43 -54.264323 16.140946 BFGS: 38 14:27:43 -55.116152 18.219835 BFGS: 39 14:27:43 -56.078324 20.259173 BFGS: 40 14:27:43 -57.149280 22.561929 BFGS: 41 14:27:43 -58.348814 25.319844 BFGS: 42 14:27:43 -59.689991 28.278835 BFGS: 43 14:27:43 -61.189277 31.622087 BFGS: 44 14:27:43 -62.867129 35.394207 BFGS: 45 14:27:43 -64.746265 39.638435 BFGS: 46 14:27:43 -66.851435 44.390499 BFGS: 47 14:27:43 -69.208792 49.667748 BFGS: 48 14:27:43 -71.846160 55.689597 BFGS: 49 14:27:43 -74.795285 61.898288 BFGS: 50 14:27:43 -78.066915 68.356424 BFGS: 51 14:27:43 -81.671521 74.957792 BFGS: 52 14:27:44 -85.570452 80.046949 BFGS: 53 14:27:44 -89.671282 82.412478 BFGS: 54 14:27:44 -93.816416 79.693929 BFGS: 55 14:27:44 -97.827898 66.928444 BFGS: 56 14:27:44 -100.789331 33.977375 BFGS: 57 14:27:44 -101.517945 8.843739 BFGS: 58 14:27:44 -101.550664 2.443684 BFGS: 59 14:27:44 -101.552108 0.535691 BFGS: 60 14:27:44 -101.552517 0.197131 BFGS: 61 14:27:44 -101.552668 0.048978 BFGS: 62 14:27:44 -101.552669 0.004583 BFGS: 63 14:27:44 -101.552669 0.000017 BFGS: 64 14:27:44 -101.552669 0.000000 BFGS: 65 14:27:44 -101.552669 0.000000 Minimization converged after 65 steps. Maximum force component: 1.1874530978260285e-29 eV/Angstrom Maximum stress component: 3.582039611673763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.44074345e-34 2.50000000e-01] [5.91469925e-35 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([[2.507013850580761, 1.853650701116852e-17, 4.830807483357797e-28], [-1.2535069252903805, 2.1711376822423847, 9.66161469017934e-28], [1.8173381605940843e-27, 5.246203276573538e-27, 2.8223918103788166]]) forces = [[ 1.97768522e-30 -1.14181709e-30 1.18745310e-29] [-5.27382724e-30 4.56726837e-30 -1.18745310e-29] [ 2.38937838e-58 6.89754111e-58 3.71079093e-31] [-2.38937838e-58 -6.89754111e-58 -3.71079093e-31]] stress = [-1.98093657e-11 -1.98093657e-11 -3.58203961e-10 -7.87453730e-37 4.64504207e-33 6.17466454e-28] energy per atom = -25.388167253556727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0