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 17:41:49 -78.670313 7.526045 BFGS: 1 17:41:49 -79.323167 4.608966 BFGS: 2 17:41:49 -80.813628 7.016447 BFGS: 3 17:41:50 -83.391983 9.138946 BFGS: 4 17:41:50 -84.615328 7.622373 BFGS: 5 17:41:50 -85.606365 4.757549 BFGS: 6 17:41:50 -86.231207 4.051665 BFGS: 7 17:41:50 -86.759420 3.454605 BFGS: 8 17:41:50 -87.196216 2.885012 BFGS: 9 17:41:50 -87.545776 2.478951 BFGS: 10 17:41:51 -87.829589 2.098875 BFGS: 11 17:41:51 -88.057253 1.891865 BFGS: 12 17:41:51 -88.257730 1.712584 BFGS: 13 17:41:51 -88.442587 1.558876 BFGS: 14 17:41:51 -88.619346 1.422082 BFGS: 15 17:41:51 -88.790440 1.450644 BFGS: 16 17:41:51 -88.956708 1.493141 BFGS: 17 17:41:52 -89.118041 1.504339 BFGS: 18 17:41:52 -89.273943 1.490276 BFGS: 19 17:41:52 -89.423755 1.455865 BFGS: 20 17:41:52 -89.566781 1.405123 BFGS: 21 17:41:52 -89.702360 1.341328 BFGS: 22 17:41:52 -89.829900 1.267151 BFGS: 23 17:41:52 -89.948891 1.184766 BFGS: 24 17:41:52 -90.058903 1.095938 BFGS: 25 17:41:52 -90.159585 1.002102 BFGS: 26 17:41:53 -90.250648 0.904417 BFGS: 27 17:41:53 -90.331859 0.803829 BFGS: 28 17:41:53 -90.403026 0.701118 BFGS: 29 17:41:53 -90.463983 0.596965 BFGS: 30 17:41:53 -90.514580 0.492061 BFGS: 31 17:41:53 -90.554667 0.387371 BFGS: 32 17:41:53 -90.584069 0.285024 BFGS: 33 17:41:53 -90.602565 0.192228 BFGS: 34 17:41:53 -90.609684 0.141620 BFGS: 35 17:41:53 -90.611576 0.128153 BFGS: 36 17:41:53 -90.617402 0.099224 BFGS: 37 17:41:54 -90.619701 0.094912 BFGS: 38 17:41:54 -90.620871 0.104860 BFGS: 39 17:41:54 -90.621596 0.109624 BFGS: 40 17:41:54 -90.622684 0.108625 BFGS: 41 17:41:54 -90.623734 0.127681 BFGS: 42 17:41:54 -90.624673 0.140072 BFGS: 43 17:41:54 -90.625639 0.131132 BFGS: 44 17:41:54 -90.627237 0.102715 BFGS: 45 17:41:54 -90.629925 0.085464 BFGS: 46 17:41:54 -90.633201 0.058604 BFGS: 47 17:41:54 -90.635279 0.037374 BFGS: 48 17:41:55 -90.635853 0.020360 BFGS: 49 17:41:55 -90.635932 0.006408 BFGS: 50 17:41:55 -90.635944 0.004505 BFGS: 51 17:41:55 -90.635947 0.005819 BFGS: 52 17:41:55 -90.635949 0.006183 BFGS: 53 17:41:55 -90.635950 0.006322 BFGS: 54 17:41:55 -90.635955 0.006295 BFGS: 55 17:41:55 -90.635964 0.005816 BFGS: 56 17:41:55 -90.635980 0.006463 BFGS: 57 17:41:55 -90.635999 0.005648 BFGS: 58 17:41:55 -90.636009 0.002533 BFGS: 59 17:41:55 -90.636011 0.000426 BFGS: 60 17:41:56 -90.636011 0.000034 BFGS: 61 17:41:56 -90.636011 0.000003 BFGS: 62 17:41:56 -90.636011 0.000000 BFGS: 63 17:41:56 -90.636011 0.000000 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 ===============================================