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 13:45:50 -111.475448 57.5443 BFGS: 1 13:45:50 -115.481744 11.9717 BFGS: 2 13:45:50 -116.814301 8.9173 BFGS: 3 13:45:50 -117.782366 7.8246 BFGS: 4 13:45:50 -118.477807 5.9143 BFGS: 5 13:45:50 -119.028661 3.9379 BFGS: 6 13:45:50 -119.542025 3.8537 BFGS: 7 13:45:50 -120.061323 6.4029 BFGS: 8 13:45:50 -120.575602 9.2116 BFGS: 9 13:45:50 -121.127283 12.1487 BFGS: 10 13:45:50 -121.689724 14.2320 BFGS: 11 13:45:50 -122.226753 16.2534 BFGS: 12 13:45:50 -122.783572 18.4228 BFGS: 13 13:45:50 -123.448285 20.6896 BFGS: 14 13:45:50 -124.301586 22.8873 BFGS: 15 13:45:50 -125.372912 24.8743 BFGS: 16 13:45:50 -126.663431 26.5897 BFGS: 17 13:45:50 -128.151147 27.9869 BFGS: 18 13:45:50 -129.828268 29.0575 BFGS: 19 13:45:50 -131.690413 29.8207 BFGS: 20 13:45:50 -133.735491 30.3320 BFGS: 21 13:45:50 -135.966121 30.5961 BFGS: 22 13:45:50 -138.380795 30.6722 BFGS: 23 13:45:50 -140.973628 30.6378 BFGS: 24 13:45:51 -143.745443 30.5123 BFGS: 25 13:45:51 -146.698491 30.3652 BFGS: 26 13:45:51 -149.838502 30.1444 BFGS: 27 13:45:51 -153.168286 29.9133 BFGS: 28 13:45:51 -156.695345 29.6915 BFGS: 29 13:45:51 -160.435650 29.4906 BFGS: 30 13:45:51 -164.389018 30.0712 BFGS: 31 13:45:51 -168.575280 32.8150 BFGS: 32 13:45:51 -172.995819 35.5505 BFGS: 33 13:45:51 -177.663258 38.3961 BFGS: 34 13:45:51 -182.595219 41.4546 BFGS: 35 13:45:51 -187.799197 44.4478 BFGS: 36 13:45:51 -193.283131 47.5170 BFGS: 37 13:45:51 -199.054523 50.6881 BFGS: 38 13:45:51 -205.130329 53.9437 BFGS: 39 13:45:51 -211.506650 57.2782 BFGS: 40 13:45:51 -218.188225 60.3465 BFGS: 41 13:45:52 -225.161735 63.2935 BFGS: 42 13:45:52 -232.410603 66.0737 BFGS: 43 13:45:52 -239.910558 68.5765 BFGS: 44 13:45:52 -247.637384 70.5667 BFGS: 45 13:45:52 -255.521150 71.8100 BFGS: 46 13:45:52 -263.485250 72.2641 BFGS: 47 13:45:52 -271.431773 71.3154 BFGS: 48 13:45:52 -279.222041 68.6931 BFGS: 49 13:45:53 -286.656413 63.6965 BFGS: 50 13:45:53 -293.485384 55.7934 BFGS: 51 13:45:53 -299.386233 43.9838 BFGS: 52 13:45:53 -303.944894 27.6752 BFGS: 53 13:45:53 -306.634022 23.1507 BFGS: 54 13:45:53 -307.308020 17.5587 BFGS: 55 13:45:53 -307.751328 12.9287 BFGS: 56 13:45:53 -308.320282 5.9973 BFGS: 57 13:45:54 -308.468810 1.0818 BFGS: 58 13:45:54 -308.470627 0.1052 BFGS: 59 13:45:54 -308.470636 0.0059 BFGS: 60 13:45:54 -308.470636 0.0005 BFGS: 61 13:45:55 -308.470636 0.0000 BFGS: 62 13:45:55 -308.470636 0.0000 BFGS: 63 13:45:55 -308.470636 0.0000 BFGS: 64 13:45:55 -308.470636 0.0000 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