element(s): ['C', 'N'] AFLOW prototype label: A3B4_cF56_227_ad_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7818', '0.74413816'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.86913816 0.86913816 0.86913816]] spacegroup = 227 cell = [[6.7818, 0, 0], [0, 6.7818, 0], [0, 0, 6.7818]] ========================================= Step Time Energy fmax BFGS: 0 12:20:06 -1135.620187 29.510448 BFGS: 1 12:20:08 -1152.283272 30.258709 BFGS: 2 12:20:10 -1164.468185 30.621239 BFGS: 3 12:20:12 -1173.525461 30.814247 BFGS: 4 12:20:14 -1184.626632 31.009046 BFGS: 5 12:20:17 -1199.353001 31.156010 BFGS: 6 12:20:19 -1214.893267 31.167072 BFGS: 7 12:20:21 -1226.477033 31.125593 BFGS: 8 12:20:24 -1241.611583 30.951982 BFGS: 9 12:20:26 -1251.852223 30.836602 BFGS: 10 12:20:28 -1272.449397 30.326743 BFGS: 11 12:20:30 -1285.875626 29.982131 BFGS: 12 12:20:33 -1310.697321 29.043829 BFGS: 13 12:20:35 -1327.024363 28.398633 BFGS: 14 12:20:37 -1356.202453 26.933953 BFGS: 15 12:20:40 -1375.753425 25.919227 BFGS: 16 12:20:42 -1410.134711 27.634434 BFGS: 17 12:20:44 -1432.948810 28.673188 BFGS: 18 12:20:47 -1466.491375 29.527803 BFGS: 19 12:20:49 -1481.796922 29.026921 BFGS: 20 12:20:51 -1509.022209 26.464732 BFGS: 21 12:20:53 -1541.653694 8.827779 BFGS: 22 12:20:56 -1540.648232 13.716723 BFGS: 23 12:20:58 -1543.536568 2.311153 BFGS: 24 12:21:00 -1543.667113 1.752853 BFGS: 25 12:21:02 -1543.709004 1.358239 BFGS: 26 12:21:05 -1543.717785 1.460717 BFGS: 27 12:21:07 -1543.879773 2.495489 BFGS: 28 12:21:09 -1544.037140 2.980257 BFGS: 29 12:21:12 -1544.197557 3.198006 BFGS: 30 12:21:14 -1544.358995 3.157388 BFGS: 31 12:21:16 -1544.515301 2.919321 BFGS: 32 12:21:18 -1544.658842 2.524365 BFGS: 33 12:21:20 -1544.782390 2.000803 BFGS: 34 12:21:23 -1544.875678 1.420137 BFGS: 35 12:21:25 -1544.934103 0.717640 BFGS: 36 12:21:27 -1544.948228 0.165138 BFGS: 37 12:21:29 -1544.948795 0.053589 BFGS: 38 12:21:31 -1544.948939 0.004478 BFGS: 39 12:21:33 -1544.948947 0.002047 BFGS: 40 12:21:36 -1544.948948 0.000233 BFGS: 41 12:21:38 -1544.948948 0.000009 BFGS: 42 12:21:40 -1544.948948 0.000000 BFGS: 43 12:21:42 -1544.948948 0.000000 Minimization converged after 43 steps. Maximum force component: 6.794507634631708e-10 eV/Angstrom Maximum stress component: 6.596980334321689e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[6.79167359e-33 2.88850301e-32 9.38228918e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.81157786e-33] [5.00000000e-01 5.77951776e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.28737204e-01 8.28737204e-01 8.28737204e-01] [1.71262796e-01 6.71262796e-01 3.28737204e-01] [6.71262796e-01 3.28737204e-01 1.71262796e-01] [3.28737204e-01 1.71262796e-01 6.71262796e-01] [5.78737204e-01 7.87372035e-02 9.21262796e-01] [4.21262796e-01 4.21262796e-01 4.21262796e-01] [7.87372035e-02 9.21262796e-01 5.78737204e-01] [9.21262796e-01 5.78737204e-01 7.87372035e-02] [7.87372035e-02 5.78737204e-01 9.21262796e-01] [5.78737204e-01 9.21262796e-01 7.87372035e-02] [9.21262796e-01 7.87372035e-02 5.78737204e-01] [6.71262796e-01 1.71262796e-01 3.28737204e-01] [1.71262796e-01 3.28737204e-01 6.71262796e-01] [3.28737204e-01 6.71262796e-01 1.71262796e-01] [8.28737204e-01 3.28737204e-01 3.28737204e-01] [1.71262796e-01 1.71262796e-01 8.28737204e-01] [6.71262796e-01 8.28737204e-01 6.71262796e-01] [5.78737204e-01 5.78737204e-01 4.21262796e-01] [4.21262796e-01 9.21262796e-01 9.21262796e-01] [7.87372035e-02 4.21262796e-01 7.87372035e-02] [7.87372035e-02 7.87372035e-02 4.21262796e-01] [5.78737204e-01 4.21262796e-01 5.78737204e-01] [6.71262796e-01 6.71262796e-01 8.28737204e-01] [1.71262796e-01 8.28737204e-01 1.71262796e-01] [3.28737204e-01 8.28737204e-01 3.28737204e-01] [8.28737204e-01 1.71262796e-01 1.71262796e-01] [9.21262796e-01 4.21262796e-01 9.21262796e-01] [4.21262796e-01 5.78737204e-01 5.78737204e-01] [4.21262796e-01 7.87372035e-02 7.87372035e-02] [8.28737204e-01 6.71262796e-01 6.71262796e-01] [3.28737204e-01 3.28737204e-01 8.28737204e-01] [9.21262796e-01 9.21262796e-01 4.21262796e-01]] cellpar = Cell([[6.5913621021652435, 1.0249956306008957e-32, 3.009343225991551e-32], [-1.0357191847333138e-32, 6.5913621021652435, 5.020131454051173e-18], [-3.0914528979665615e-34, 5.020131454051192e-18, 6.5913621021652435]]) forces = [[-1.08326414e-31 -2.70816035e-32 -1.08326414e-31] [ 8.12448105e-32 -1.89571225e-31 -6.22876881e-31] [-8.12448105e-32 5.41632070e-32 -8.12448105e-32] [-2.16652828e-31 -1.62489621e-31 2.70816035e-31] [ 4.33305656e-31 -6.18778975e-50 -8.12448105e-32] [-6.77040088e-32 3.79142449e-31 2.88763522e-49] [-3.24979242e-31 -7.73473719e-50 -1.01556013e-31] [-3.24979242e-31 1.35408018e-31 -5.41632070e-32] [ 5.19966787e-30 5.19966787e-30 5.19966787e-30] [-3.11980072e-29 -1.21325584e-29 1.90654489e-29] [ 6.93289050e-30 -1.03993357e-29 -1.21325584e-29] [ 5.19966787e-30 -3.46644525e-30 1.73322262e-30] [ 6.06627919e-30 -1.21325584e-29 1.25658640e-29] [-1.41907602e-29 1.03993357e-29 1.37032914e-29] [-3.06894748e-63 1.73322262e-30 7.36619616e-30] [ 6.93289050e-30 6.06627919e-30 8.66611312e-31] [-8.66611312e-30 -1.03993357e-29 -6.93289050e-30] [-1.29991697e-29 7.79950181e-30 1.64656149e-29] [ 3.89975091e-30 5.19966787e-30 -1.38657810e-29] [ 1.06159886e-29 -2.81648677e-30 -6.06627919e-30] [ 8.66611312e-30 3.46644525e-30 2.64012363e-48] [ 3.46644525e-30 -4.33305656e-30 -1.73322262e-30] [ 1.73322262e-30 -1.55990036e-29 5.19966787e-30] [ 6.93289050e-30 8.17864426e-30 1.21325584e-29] [ 6.79450763e-10 6.79450763e-10 6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 6.79450763e-10] [-6.79450763e-10 6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 6.79450763e-10 -6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 6.79450763e-10] [-6.79450763e-10 6.79450763e-10 6.79450763e-10] [ 6.79450763e-10 6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 6.79450763e-10] [-6.79450763e-10 6.79450763e-10 6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 6.79450763e-10] [-6.79450763e-10 6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 6.79450763e-10 6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 6.79450763e-10] [-6.79450763e-10 6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 6.79450763e-10 -6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 6.79450763e-10] [ 6.79450763e-10 6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 6.79450763e-10] [-6.79450763e-10 6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 6.79450763e-10 6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 -6.79450763e-10] [-6.79450763e-10 6.79450763e-10 6.79450763e-10] [-6.79450763e-10 6.79450763e-10 6.79450763e-10] [ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10] [ 6.79450763e-10 6.79450763e-10 6.79450763e-10] [-6.79450763e-10 -6.79450763e-10 -6.79450763e-10]] stress = [-6.59698033e-12 -6.59698033e-12 -6.59698033e-12 1.48275905e-27 7.56552117e-34 -8.75992641e-52] energy per atom = -27.58837406320226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0