element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 16:59:01 -16.557108 14.366676 BFGS: 1 16:59:01 -17.097987 2.909729 BFGS: 2 16:59:01 -17.144395 2.789314 BFGS: 3 16:59:01 -16.318265 14.491505 BFGS: 4 16:59:01 -17.205753 5.125675 BFGS: 5 16:59:01 -17.208842 12.023072 BFGS: 6 16:59:01 -17.243302 5.414473 BFGS: 7 16:59:01 -17.263799 2.214617 BFGS: 8 16:59:01 -17.264703 2.562678 BFGS: 9 16:59:01 -17.267018 0.199782 BFGS: 10 16:59:01 -17.267778 0.200491 BFGS: 11 16:59:01 -17.277366 1.290161 BFGS: 12 16:59:01 -17.286715 2.092250 BFGS: 13 16:59:01 -17.295885 2.680383 BFGS: 14 16:59:01 -17.304629 3.119667 BFGS: 15 16:59:01 -17.312539 3.432534 BFGS: 16 16:59:01 -17.319080 3.610184 BFGS: 17 16:59:01 -17.323694 3.580622 BFGS: 18 16:59:01 -17.326390 3.026091 BFGS: 19 16:59:01 -17.328679 2.030001 BFGS: 20 16:59:01 -17.330531 0.446479 BFGS: 21 16:59:01 -17.330602 0.036612 BFGS: 22 16:59:01 -17.330603 0.000600 BFGS: 23 16:59:01 -17.330603 0.000012 BFGS: 24 16:59:01 -17.330603 0.000001 BFGS: 25 16:59:01 -17.330603 0.000000 BFGS: 26 16:59:01 -17.330603 0.000000 Minimization converged after 26 steps. Maximum force component: 4.9319293916508235e-31 eV/Angstrom Maximum stress component: 3.914056353162492e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 3.53124016e-35]] cellpar = Cell([[2.500785301443765, 3.871701589609585e-18, -1.3154855430872995e-34], [-1.2503926507218825, 2.165743600461026, -2.6363841143885546e-34], [-4.0954650704731095e-34, -4.119674729749668e-34, 3.1783239586934857]]) forces = [[-4.93192939e-31 2.84745076e-31 -1.73667540e-65] [ 4.93192939e-31 -2.84745076e-31 -2.55051220e-35]] stress = [-3.91405635e-11 -3.91405635e-11 2.31896131e-13 6.99479986e-36 -4.03844959e-36 -3.39190448e-27] energy per atom = -8.557065305814204 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 16:59:02 -16.553646 14.346940 BFGS: 1 16:59:02 -17.174994 2.761401 BFGS: 2 16:59:03 -17.219952 3.109483 BFGS: 3 16:59:03 -16.321435 14.475140 BFGS: 4 16:59:03 -17.299491 5.639230 BFGS: 5 16:59:03 -17.178184 14.908345 BFGS: 6 16:59:03 -17.326348 1.630104 BFGS: 7 16:59:03 -17.327387 0.547024 BFGS: 8 16:59:03 -17.327567 0.079771 BFGS: 9 16:59:03 -17.327726 0.189836 BFGS: 10 16:59:03 -17.328541 0.871979 BFGS: 11 16:59:03 -17.329464 1.206522 BFGS: 12 16:59:03 -17.330247 0.948052 BFGS: 13 16:59:03 -17.330560 0.319694 BFGS: 14 16:59:03 -17.330603 0.001171 BFGS: 15 16:59:03 -17.330603 0.000190 BFGS: 16 16:59:03 -17.330603 0.000001 BFGS: 17 16:59:03 -17.330603 0.000000 BFGS: 18 16:59:03 -17.330603 0.000000 Minimization converged after 18 steps. Maximum force component: 3.082455869782009e-32 eV/Angstrom Maximum stress component: 1.2995896439283988e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 2.92787059e-36]] cellpar = Cell([[2.500785301443963, -7.66526486545136e-20, 3.443518145245409e-36], [-1.2503926507219816, 2.1657436004611963, -6.114455440912913e-35], [3.0881670352046983e-35, 2.6383329858882386e-35, 3.1783239586900423]]) forces = [[ 3.08245587e-32 -1.77965673e-32 5.30739639e-67] [-2.56871322e-32 1.77965673e-32 -5.23665533e-67]] stress = [ 1.29958964e-11 1.29958964e-11 -8.90558199e-14 2.33159995e-36 4.03844958e-36 1.05063899e-28] energy per atom = -8.557065305814197 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0