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 16:17:47 -111.475448 57.544348 BFGS: 1 16:17:47 -115.481744 11.971736 BFGS: 2 16:17:47 -116.814301 8.917281 BFGS: 3 16:17:47 -117.782366 7.824638 BFGS: 4 16:17:47 -118.477807 5.914286 BFGS: 5 16:17:47 -119.028661 3.937946 BFGS: 6 16:17:47 -119.542025 3.853740 BFGS: 7 16:17:47 -120.061323 6.402944 BFGS: 8 16:17:47 -120.575602 9.211580 BFGS: 9 16:17:47 -121.127283 12.148729 BFGS: 10 16:17:47 -121.689724 14.232000 BFGS: 11 16:17:47 -122.226753 16.253423 BFGS: 12 16:17:47 -122.783572 18.422809 BFGS: 13 16:17:47 -123.448285 20.689550 BFGS: 14 16:17:47 -124.301586 22.887333 BFGS: 15 16:17:47 -125.372912 24.874282 BFGS: 16 16:17:47 -126.663431 26.589719 BFGS: 17 16:17:47 -128.151147 27.986872 BFGS: 18 16:17:48 -129.828268 29.057491 BFGS: 19 16:17:48 -131.690413 29.820725 BFGS: 20 16:17:48 -133.735491 30.331953 BFGS: 21 16:17:48 -135.966121 30.596086 BFGS: 22 16:17:48 -138.380794 30.672237 BFGS: 23 16:17:48 -140.973628 30.637770 BFGS: 24 16:17:48 -143.745443 30.512348 BFGS: 25 16:17:48 -146.698491 30.365172 BFGS: 26 16:17:48 -149.838501 30.144362 BFGS: 27 16:17:48 -153.168286 29.913274 BFGS: 28 16:17:48 -156.695345 29.691466 BFGS: 29 16:17:48 -160.435650 29.490632 BFGS: 30 16:17:48 -164.389018 30.071186 BFGS: 31 16:17:48 -168.575280 32.815031 BFGS: 32 16:17:48 -172.995819 35.550466 BFGS: 33 16:17:48 -177.663258 38.396088 BFGS: 34 16:17:48 -182.595219 41.454618 BFGS: 35 16:17:49 -187.799197 44.447757 BFGS: 36 16:17:49 -193.283131 47.517044 BFGS: 37 16:17:49 -199.054523 50.688115 BFGS: 38 16:17:49 -205.130329 53.943736 BFGS: 39 16:17:49 -211.506650 57.278178 BFGS: 40 16:17:49 -218.188225 60.346491 BFGS: 41 16:17:49 -225.161735 63.293550 BFGS: 42 16:17:49 -232.410603 66.073733 BFGS: 43 16:17:49 -239.910558 68.576491 BFGS: 44 16:17:49 -247.637384 70.566689 BFGS: 45 16:17:50 -255.521151 71.809967 BFGS: 46 16:17:50 -263.485250 72.264095 BFGS: 47 16:17:50 -271.431773 71.315450 BFGS: 48 16:17:50 -279.222041 68.693074 BFGS: 49 16:17:50 -286.656413 63.696546 BFGS: 50 16:17:50 -293.485384 55.793379 BFGS: 51 16:17:50 -299.386233 43.983829 BFGS: 52 16:17:50 -303.944894 27.675248 BFGS: 53 16:17:51 -306.634022 23.150721 BFGS: 54 16:17:51 -307.308020 17.558675 BFGS: 55 16:17:51 -307.751328 12.928718 BFGS: 56 16:17:51 -308.320282 5.997258 BFGS: 57 16:17:51 -308.468810 1.081760 BFGS: 58 16:17:51 -308.470627 0.105233 BFGS: 59 16:17:51 -308.470636 0.005864 BFGS: 60 16:17:52 -308.470636 0.000517 BFGS: 61 16:17:52 -308.470636 0.000038 BFGS: 62 16:17:52 -308.470636 0.000002 BFGS: 63 16:17:52 -308.470636 0.000000 BFGS: 64 16:17:52 -308.470636 0.000000 Minimization converged after 64 steps. Maximum force component: 3.2799183998690063e-09 eV/Angstrom Maximum stress component: 1.9928601004489748e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.61742257e-01] [5.00000000e-01 0.00000000e+00 8.38257743e-01] [5.00000000e-01 0.00000000e+00 6.61742257e-01] [2.49878361e-33 5.00000000e-01 3.38257743e-01]] cellpar = Cell([[1.388935804653502, -5.515141880792614e-35, -2.7428921066844608e-36], [3.0899805966574025e-35, 1.3889358046535027, -2.320902982467201e-17], [-4.960186800852875e-35, -9.813898449770886e-17, 7.669825100407808]]) forces = [[-2.73919289e-31 1.08766995e-65 5.40940088e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.56799333e-32 -4.19680836e-26 3.27991840e-09] [ 4.10878934e-31 4.19680836e-26 -3.27991840e-09] [ 3.42399111e-32 -4.19680836e-26 3.27991840e-09] [-1.09567716e-30 4.19680836e-26 -3.27991840e-09]] stress = [-1.99286010e-10 -1.99286010e-10 1.47023862e-10 5.16885161e-26 -6.94231117e-33 -3.48540517e-48] energy per atom = -51.41177261110719 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0