element(s): ['C', 'V'] AFLOW prototype label: A5B6_hP33_151_3a2b_3c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1351', '2.8131098', '0.11116541', '0.77501288', '0.44685584', '0.44571789', '0.11161495', '0.77713511', '0.9137138', '0.25078305', '0.13563023', '0.55454199', '0.25150744', '0.42128881', '0.19917283', '0.25636245'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'V', 'V', 'V'] representative atom coordinates = [[0.11116541 0.88883459 0.33333333] [0.77501288 0.22498712 0.33333333] [0.44685584 0.55314416 0.33333333] [0.44571789 0.55428211 0.83333333] [0.11161495 0.88838505 0.83333333] [0.77713511 0.9137138 0.25078305] [0.13563023 0.55454199 0.25150744] [0.42128881 0.19917283 0.25636245]] spacegroup = 151 cell = [[5.1351, 0, 0], [-2.56755, 4.4471270509735, 0], [0, 0, 14.4456]] ========================================= Step Time Energy fmax BFGS: 0 15:41:40 -567.171404 126.997182 BFGS: 1 15:41:40 -646.723976 82.973755 BFGS: 2 15:41:40 -678.441271 66.913908 BFGS: 3 15:41:40 -698.837806 63.973311 BFGS: 4 15:41:40 -714.846197 60.111335 BFGS: 5 15:41:40 -728.089268 52.727785 BFGS: 6 15:41:40 -739.779891 49.561004 BFGS: 7 15:41:40 -749.620823 47.209711 BFGS: 8 15:41:40 -758.477325 43.146390 BFGS: 9 15:41:40 -765.854280 38.977026 BFGS: 10 15:41:40 -772.671576 37.526172 BFGS: 11 15:41:40 -778.806413 35.943193 BFGS: 12 15:41:40 -784.539631 32.943398 BFGS: 13 15:41:40 -789.718371 30.777663 BFGS: 14 15:41:40 -794.602046 29.475023 BFGS: 15 15:41:40 -799.104211 26.795248 BFGS: 16 15:41:40 -803.212236 26.580386 BFGS: 17 15:41:40 -807.113112 23.675012 BFGS: 18 15:41:40 -810.668251 22.110448 BFGS: 19 15:41:40 -813.948120 20.429906 BFGS: 20 15:41:41 -816.977877 18.816806 BFGS: 21 15:41:41 -819.759221 17.254355 BFGS: 22 15:41:41 -822.299316 15.742418 BFGS: 23 15:41:41 -824.611299 14.276800 BFGS: 24 15:41:41 -826.699785 12.856227 BFGS: 25 15:41:41 -828.572790 11.480403 BFGS: 26 15:41:41 -830.236690 10.148018 BFGS: 27 15:41:41 -831.697824 8.857815 BFGS: 28 15:41:41 -832.962415 7.608408 BFGS: 29 15:41:41 -834.036679 6.398056 BFGS: 30 15:41:41 -834.926039 5.226020 BFGS: 31 15:41:41 -835.636333 4.089809 BFGS: 32 15:41:41 -836.172705 2.987638 BFGS: 33 15:41:41 -836.540293 1.915930 BFGS: 34 15:41:41 -836.743661 0.868542 BFGS: 35 15:41:41 -836.790804 0.133889 BFGS: 36 15:41:41 -836.791026 0.080212 BFGS: 37 15:41:41 -836.791155 0.019987 BFGS: 38 15:41:41 -836.791182 0.008841 BFGS: 39 15:41:41 -836.791186 0.008343 BFGS: 40 15:41:41 -836.791188 0.010384 BFGS: 41 15:41:41 -836.791196 0.012734 BFGS: 42 15:41:41 -836.791206 0.012798 BFGS: 43 15:41:41 -836.791219 0.009701 BFGS: 44 15:41:41 -836.791225 0.006439 BFGS: 45 15:41:42 -836.791227 0.002570 BFGS: 46 15:41:42 -836.791228 0.001481 BFGS: 47 15:41:42 -836.791228 0.000642 BFGS: 48 15:41:42 -836.791228 0.000142 BFGS: 49 15:41:42 -836.791228 0.000050 BFGS: 50 15:41:42 -836.791228 0.000016 BFGS: 51 15:41:42 -836.791228 0.000003 BFGS: 52 15:41:42 -836.791228 0.000000 BFGS: 53 15:41:42 -836.791228 0.000000 BFGS: 54 15:41:42 -836.791228 0.000000 BFGS: 55 15:41:42 -836.791228 0.000000 BFGS: 56 15:41:42 -836.791228 0.000000 BFGS: 57 15:41:42 -836.791228 0.000000 BFGS: 58 15:41:42 -836.791228 0.000000 BFGS: 59 15:41:42 -836.791228 0.000000 BFGS: 60 15:41:42 -836.791228 0.000000 Minimization converged after 60 steps. Maximum force component: 6.520530794506316e-09 eV/Angstrom Maximum stress component: 1.4656051478114458e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.11154846 0.88845154 0.33333333] [0.11154846 0.22309693 0.66666666] [0.77690307 0.88845154 1. ] [0.78444271 0.21555729 0.33333333] [0.78444271 0.56888542 0.66666666] [0.43111458 0.21555729 1. ] [0.43526503 0.56473497 0.33333333] [0.43526503 0.87053007 0.66666666] [0.12946993 0.56473497 1. ] [0.44702146 0.55297854 0.83333333] [0.44702146 0.89404292 0.16666666] [0.10595708 0.55297854 0.5 ] [0.11070381 0.88929619 0.83333333] [0.11070381 0.22140762 0.16666666] [0.77859238 0.88929619 0.5 ] [0.77747746 0.87903907 0.24787947] [0.12096093 0.89843839 0.58121281] [0.10156161 0.22252254 0.91454614] [0.12096093 0.22252254 0.41878719] [0.10156161 0.87903907 0.08545385] [0.77747746 0.89843839 0.75212052] [0.09961239 0.55583236 0.24676939] [0.44416764 0.54378003 0.58010272] [0.45621997 0.90038761 0.91343605] [0.44416764 0.90038761 0.41989727] [0.45621997 0.55583236 0.08656394] [0.09961239 0.54378003 0.75323061] [0.45292268 0.23251383 0.25014457] [0.76748617 0.22040885 0.58347791] [0.77959115 0.54707732 0.91681124] [0.76748617 0.54707732 0.41652209] [0.77959115 0.23251383 0.08318875] [0.45292268 0.22040885 0.74985542]] cellpar = Cell([[5.374836129246373, 1.2184721363898737e-18, 1.5468958822659513e-37], [-2.6874180646231864, 4.654744629105784, -2.6872266817097756e-38], [4.34682125257481e-37, 1.0915965426253817e-35, 15.199103395040124]]) forces = [[-2.70024925e-10 1.55898963e-10 1.99832974e-29] [ 3.80098851e-27 -3.11797927e-10 1.59866380e-29] [ 2.70024925e-10 1.55898963e-10 9.46185835e-48] [-3.87732235e-09 2.23857310e-09 9.59198277e-29] [-6.67334149e-25 -4.47714620e-09 1.59866380e-29] [ 3.87732235e-09 2.23857310e-09 -6.39465518e-29] [ 2.85702069e-09 -1.64950167e-09 -3.19732759e-29] [-3.94565272e-25 3.29900333e-09 3.19732759e-29] [-2.85702069e-09 -1.64950167e-09 6.39465518e-29] [-2.22665979e-09 1.28556263e-09 -7.99331898e-30] [ 8.63265639e-26 -2.57112526e-09 -2.78793361e-47] [ 2.22665979e-09 1.28556263e-09 3.99665949e-30] [ 1.07006150e-09 -6.17800292e-10 2.40977704e-47] [-5.14299103e-26 1.23560058e-09 1.33979174e-47] [-1.07006150e-09 -6.17800292e-10 7.99331898e-30] [-3.12403331e-10 9.31386450e-10 -2.44064620e-10] [-6.50402661e-10 -7.36242446e-10 -2.44064620e-10] [ 9.62805992e-10 -1.95144004e-10 -2.44064620e-10] [-9.62805992e-10 -1.95144004e-10 2.44064620e-10] [ 3.12403331e-10 9.31386450e-10 2.44064620e-10] [ 6.50402661e-10 -7.36242446e-10 2.44064620e-10] [-1.76563621e-09 8.15346480e-11 -3.83256179e-09] [ 8.12207031e-10 -1.56985314e-09 -3.83256179e-09] [ 9.53429184e-10 1.48831849e-09 -3.83256179e-09] [-9.53429184e-10 1.48831849e-09 3.83256179e-09] [ 1.76563621e-09 8.15346480e-11 3.83256179e-09] [-8.12207031e-10 -1.56985314e-09 3.83256179e-09] [-2.18971835e-09 1.25399034e-09 6.52053079e-09] [ 8.87168375e-12 -2.52334689e-09 6.52053079e-09] [ 2.18084667e-09 1.26935655e-09 6.52053079e-09] [-2.18084667e-09 1.26935655e-09 -6.52053079e-09] [ 2.18971835e-09 1.25399034e-09 -6.52053079e-09] [-8.87168375e-12 -2.52334689e-09 -6.52053079e-09]] stress = [-1.46560515e-11 -1.46560515e-11 1.00106665e-11 3.35758325e-47 8.15335779e-48 -4.18258627e-28] energy per atom = -25.357309927366128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0