element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 15:19:57 -78.670313 7.5260 BFGS: 1 15:19:58 -79.323167 4.6090 BFGS: 2 15:19:58 -80.813628 7.0164 BFGS: 3 15:19:58 -83.391983 9.1389 BFGS: 4 15:19:58 -84.615328 7.6224 BFGS: 5 15:19:58 -85.606365 4.7575 BFGS: 6 15:19:58 -86.231207 4.0517 BFGS: 7 15:19:58 -86.759420 3.4546 BFGS: 8 15:19:58 -87.196216 2.8850 BFGS: 9 15:19:58 -87.545776 2.4790 BFGS: 10 15:19:58 -87.829589 2.0989 BFGS: 11 15:19:58 -88.057253 1.8919 BFGS: 12 15:19:58 -88.257730 1.7126 BFGS: 13 15:19:58 -88.442587 1.5589 BFGS: 14 15:19:59 -88.619346 1.4221 BFGS: 15 15:19:59 -88.790440 1.4506 BFGS: 16 15:19:59 -88.956708 1.4931 BFGS: 17 15:19:59 -89.118041 1.5043 BFGS: 18 15:19:59 -89.273943 1.4903 BFGS: 19 15:19:59 -89.423755 1.4559 BFGS: 20 15:19:59 -89.566781 1.4051 BFGS: 21 15:19:59 -89.702360 1.3413 BFGS: 22 15:19:59 -89.829900 1.2672 BFGS: 23 15:19:59 -89.948891 1.1848 BFGS: 24 15:19:59 -90.058903 1.0959 BFGS: 25 15:19:59 -90.159585 1.0021 BFGS: 26 15:19:59 -90.250648 0.9044 BFGS: 27 15:19:59 -90.331859 0.8038 BFGS: 28 15:19:59 -90.403026 0.7011 BFGS: 29 15:20:00 -90.463983 0.5970 BFGS: 30 15:20:00 -90.514580 0.4921 BFGS: 31 15:20:00 -90.554667 0.3874 BFGS: 32 15:20:00 -90.584069 0.2850 BFGS: 33 15:20:00 -90.602565 0.1922 BFGS: 34 15:20:00 -90.609684 0.1416 BFGS: 35 15:20:00 -90.611576 0.1282 BFGS: 36 15:20:00 -90.617402 0.0992 BFGS: 37 15:20:00 -90.619701 0.0949 BFGS: 38 15:20:00 -90.620871 0.1049 BFGS: 39 15:20:00 -90.621596 0.1096 BFGS: 40 15:20:00 -90.622684 0.1086 BFGS: 41 15:20:00 -90.623734 0.1277 BFGS: 42 15:20:00 -90.624673 0.1401 BFGS: 43 15:20:00 -90.625639 0.1311 BFGS: 44 15:20:01 -90.627237 0.1027 BFGS: 45 15:20:01 -90.629925 0.0855 BFGS: 46 15:20:01 -90.633201 0.0586 BFGS: 47 15:20:01 -90.635279 0.0374 BFGS: 48 15:20:01 -90.635853 0.0204 BFGS: 49 15:20:01 -90.635932 0.0064 BFGS: 50 15:20:01 -90.635944 0.0045 BFGS: 51 15:20:01 -90.635947 0.0058 BFGS: 52 15:20:01 -90.635949 0.0062 BFGS: 53 15:20:01 -90.635950 0.0063 BFGS: 54 15:20:01 -90.635955 0.0063 BFGS: 55 15:20:01 -90.635964 0.0058 BFGS: 56 15:20:01 -90.635980 0.0065 BFGS: 57 15:20:01 -90.635999 0.0056 BFGS: 58 15:20:01 -90.636009 0.0025 BFGS: 59 15:20:01 -90.636011 0.0004 BFGS: 60 15:20:01 -90.636011 0.0000 BFGS: 61 15:20:02 -90.636011 0.0000 BFGS: 62 15:20:02 -90.636011 0.0000 BFGS: 63 15:20:02 -90.636011 0.0000 Minimization converged after 63 steps. Maximum force component: 1.654374970350148e-09 eV/Angstrom Maximum stress component: 2.1590478238768565e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.81092811e-01 1.68674595e-01 0.00000000e+00] [8.18907189e-01 8.31325405e-01 0.00000000e+00] [8.18907189e-01 1.68674595e-01 2.14963920e-36] [1.81092811e-01 8.31325405e-01 0.00000000e+00] [6.81092811e-01 6.68674595e-01 2.61157594e-35] [3.18907189e-01 3.31325405e-01 2.67682104e-36] [3.18907189e-01 6.68674595e-01 4.37320633e-36] [6.81092811e-01 3.31325405e-01 0.00000000e+00] [1.91643570e-01 4.08555369e-01 5.00000000e-01] [8.08356430e-01 5.91444631e-01 5.00000000e-01] [8.08356430e-01 4.08555369e-01 5.00000000e-01] [1.91643570e-01 5.91444631e-01 5.00000000e-01] [6.91643570e-01 9.08555369e-01 5.00000000e-01] [3.08356430e-01 9.14446307e-02 5.00000000e-01] [3.08356430e-01 9.08555369e-01 5.00000000e-01] [6.91643570e-01 9.14446307e-02 5.00000000e-01]] cellpar = Cell([[4.610236402632023, -6.33784589174469e-36, 0.0], [1.1437905960090377e-35, 9.591583170757115, 0.0], [0.0, 0.0, 2.739749454011414]]) forces = [[ 1.65437497e-09 -4.59976449e-11 0.00000000e+00] [-1.65437497e-09 4.59976449e-11 1.68850096e-32] [-1.65437497e-09 -4.59976449e-11 -1.68850096e-32] [ 1.65437497e-09 4.59976449e-11 0.00000000e+00] [ 1.65437497e-09 -4.59976449e-11 0.00000000e+00] [-1.65437497e-09 4.59976449e-11 0.00000000e+00] [-1.65437497e-09 -4.59976449e-11 0.00000000e+00] [ 1.65437497e-09 4.59976449e-11 0.00000000e+00] [-4.53227539e-10 -1.34429905e-09 0.00000000e+00] [ 4.53227539e-10 1.34429905e-09 0.00000000e+00] [ 4.53227539e-10 -1.34429905e-09 0.00000000e+00] [-4.53227539e-10 1.34429905e-09 -1.35080077e-31] [-4.53227539e-10 -1.34429905e-09 3.37700193e-32] [ 4.53227539e-10 1.34429905e-09 -3.37700193e-32] [ 4.53227539e-10 -1.34429905e-09 0.00000000e+00] [-4.53227539e-10 1.34429905e-09 -6.75400386e-32]] stress = [-2.15904782e-10 -1.29186458e-11 -9.92812670e-11 0.00000000e+00 0.00000000e+00 1.78396751e-32] energy per atom = -5.664750691827297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0