element(s): ['C', 'N'] AFLOW prototype label: AB2_tI6_119_a_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4686', '2.426274', '0.1381395'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.1381395]] spacegroup = 119 cell = [[2.4686, 0, 0], [0, 2.4686, 0], [0, 0, 5.9895]] ========================================= Step Time Energy fmax BFGS: 0 15:48:54 -111.475448 57.544348 BFGS: 1 15:48:54 -115.481744 11.971736 BFGS: 2 15:48:54 -116.814301 8.917281 BFGS: 3 15:48:54 -117.782366 7.824638 BFGS: 4 15:48:54 -118.477807 5.914286 BFGS: 5 15:48:54 -119.028661 3.937946 BFGS: 6 15:48:54 -119.542025 3.853740 BFGS: 7 15:48:54 -120.061323 6.402944 BFGS: 8 15:48:54 -120.575602 9.211580 BFGS: 9 15:48:54 -121.127283 12.148729 BFGS: 10 15:48:54 -121.689724 14.232000 BFGS: 11 15:48:54 -122.226753 16.253423 BFGS: 12 15:48:54 -122.783572 18.422809 BFGS: 13 15:48:55 -123.448285 20.689550 BFGS: 14 15:48:55 -124.301586 22.887333 BFGS: 15 15:48:55 -125.372912 24.874282 BFGS: 16 15:48:55 -126.663431 26.589719 BFGS: 17 15:48:55 -128.151147 27.986872 BFGS: 18 15:48:55 -129.828268 29.057491 BFGS: 19 15:48:55 -131.690413 29.820725 BFGS: 20 15:48:55 -133.735491 30.331953 BFGS: 21 15:48:55 -135.966121 30.596085 BFGS: 22 15:48:55 -138.380795 30.672237 BFGS: 23 15:48:55 -140.973628 30.637770 BFGS: 24 15:48:55 -143.745443 30.512348 BFGS: 25 15:48:55 -146.698491 30.365172 BFGS: 26 15:48:55 -149.838502 30.144362 BFGS: 27 15:48:55 -153.168286 29.913274 BFGS: 28 15:48:55 -156.695345 29.691466 BFGS: 29 15:48:55 -160.435650 29.490632 BFGS: 30 15:48:55 -164.389018 30.071186 BFGS: 31 15:48:55 -168.575280 32.815031 BFGS: 32 15:48:55 -172.995819 35.550466 BFGS: 33 15:48:56 -177.663258 38.396088 BFGS: 34 15:48:56 -182.595219 41.454618 BFGS: 35 15:48:56 -187.799197 44.447757 BFGS: 36 15:48:56 -193.283131 47.517044 BFGS: 37 15:48:56 -199.054523 50.688115 BFGS: 38 15:48:56 -205.130329 53.943736 BFGS: 39 15:48:56 -211.506650 57.278178 BFGS: 40 15:48:56 -218.188225 60.346491 BFGS: 41 15:48:56 -225.161735 63.293550 BFGS: 42 15:48:56 -232.410603 66.073733 BFGS: 43 15:48:56 -239.910558 68.576491 BFGS: 44 15:48:56 -247.637384 70.566689 BFGS: 45 15:48:56 -255.521150 71.809967 BFGS: 46 15:48:56 -263.485250 72.264095 BFGS: 47 15:48:56 -271.431773 71.315450 BFGS: 48 15:48:56 -279.222041 68.693074 BFGS: 49 15:48:57 -286.656413 63.696546 BFGS: 50 15:48:57 -293.485384 55.793379 BFGS: 51 15:48:57 -299.386233 43.983829 BFGS: 52 15:48:57 -303.944894 27.675248 BFGS: 53 15:48:57 -306.634022 23.150721 BFGS: 54 15:48:57 -307.308020 17.558674 BFGS: 55 15:48:57 -307.751328 12.928717 BFGS: 56 15:48:57 -308.320282 5.997258 BFGS: 57 15:48:57 -308.468810 1.081760 BFGS: 58 15:48:57 -308.470627 0.105233 BFGS: 59 15:48:58 -308.470636 0.005864 BFGS: 60 15:48:58 -308.470636 0.000517 BFGS: 61 15:48:58 -308.470636 0.000038 BFGS: 62 15:48:58 -308.470636 0.000002 BFGS: 63 15:48:58 -308.470636 0.000000 BFGS: 64 15:48:58 -308.470636 0.000000 Minimization converged after 64 steps. Maximum force component: 3.279304888619822e-09 eV/Angstrom Maximum stress component: 1.9933813313148298e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[1.29023447e-32 4.54269230e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.22641725e-33 5.00000000e-01 1.61742257e-01] [5.00000000e-01 0.00000000e+00 8.38257743e-01] [5.00000000e-01 2.49592090e-32 6.61742257e-01] [1.11063792e-33 5.00000000e-01 3.38257743e-01]] cellpar = Cell([[1.3889358046535003, -8.52739420908267e-35, -1.2647744247346285e-36], [3.617836670852429e-36, 1.3889358046535043, 7.193668217264412e-18], [-5.4436520492165274e-36, 6.797986504400834e-18, 7.669825100407803]]) forces = [[ 1.09567716e-30 -6.72692791e-65 -9.97731098e-67] [ 5.13598667e-31 -3.15324746e-65 -4.67686452e-67] [-3.42399111e-32 2.90654221e-27 3.27930489e-09] [ 5.47838578e-31 -2.90651653e-27 -3.27930489e-09] [-3.42399111e-32 2.90654221e-27 3.27930489e-09] [ 1.09567716e-30 -2.90650797e-27 -3.27930489e-09]] stress = [-1.99338133e-10 -1.99338133e-10 1.46722883e-10 -1.02104514e-25 7.40513192e-32 -4.95096771e-47] energy per atom = -51.41177261110716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0