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 10:03:12 -1135.620187 29.510448 BFGS: 1 10:03:14 -1152.283272 30.258709 BFGS: 2 10:03:14 -1164.468185 30.621239 BFGS: 3 10:03:15 -1173.525461 30.814247 BFGS: 4 10:03:17 -1184.626632 31.009046 BFGS: 5 10:03:19 -1199.353001 31.156010 BFGS: 6 10:03:21 -1214.893267 31.167072 BFGS: 7 10:03:24 -1226.477033 31.125593 BFGS: 8 10:03:28 -1241.611583 30.951982 BFGS: 9 10:03:31 -1251.852223 30.836602 BFGS: 10 10:03:35 -1272.449397 30.326743 BFGS: 11 10:03:38 -1285.875626 29.982131 BFGS: 12 10:03:42 -1310.697321 29.043829 BFGS: 13 10:03:47 -1327.024363 28.398633 BFGS: 14 10:03:49 -1356.202453 26.933953 BFGS: 15 10:03:53 -1375.753425 25.919227 BFGS: 16 10:03:55 -1410.134711 27.634434 BFGS: 17 10:03:55 -1432.948810 28.673188 BFGS: 18 10:03:56 -1466.491375 29.527803 BFGS: 19 10:04:00 -1481.796922 29.026921 BFGS: 20 10:04:03 -1509.022209 26.464732 BFGS: 21 10:04:07 -1541.653694 8.827779 BFGS: 22 10:04:10 -1540.648232 13.716723 BFGS: 23 10:04:10 -1543.536568 2.311153 BFGS: 24 10:04:11 -1543.667113 1.752853 BFGS: 25 10:04:14 -1543.709004 1.358239 BFGS: 26 10:04:17 -1543.717785 1.460717 BFGS: 27 10:04:20 -1543.879773 2.495489 BFGS: 28 10:04:22 -1544.037140 2.980257 BFGS: 29 10:04:25 -1544.197557 3.198006 BFGS: 30 10:04:27 -1544.358995 3.157388 BFGS: 31 10:04:30 -1544.515301 2.919321 BFGS: 32 10:04:32 -1544.658842 2.524365 BFGS: 33 10:04:35 -1544.782390 2.000803 BFGS: 34 10:04:38 -1544.875678 1.420137 BFGS: 35 10:04:39 -1544.934103 0.717640 BFGS: 36 10:04:40 -1544.948228 0.165138 BFGS: 37 10:04:41 -1544.948795 0.053589 BFGS: 38 10:04:42 -1544.948939 0.004478 BFGS: 39 10:04:42 -1544.948947 0.002047 BFGS: 40 10:04:43 -1544.948948 0.000233 BFGS: 41 10:04:45 -1544.948948 0.000009 BFGS: 42 10:04:47 -1544.948948 0.000000 BFGS: 43 10:04:51 -1544.948948 0.000000 Minimization converged after 43 steps. Maximum force component: 6.794405189994735e-10 eV/Angstrom Maximum stress component: 6.596612287180952e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.07525912e-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([[6.591362102165243, 6.220839531433769e-33, -1.1739215486952862e-32], [-6.891883886257886e-33, 6.591362102165243, 4.594875642311502e-18], [-1.8197926215902863e-32, 4.5948756423115016e-18, 6.591362102165243]]) forces = [[ 2.04804627e-31 2.70816035e-32 -1.62489621e-31] [-2.28501030e-31 3.24979242e-31 9.14004119e-32] [ 2.16652828e-31 -3.24979242e-31 5.41632070e-32] [-8.12448105e-32 -4.06224053e-31 -1.26945016e-32] [ 2.11575027e-31 -1.52334020e-31 2.70816035e-32] [-1.35408018e-31 -1.21867216e-31 2.70816035e-31] [-2.43734432e-31 -2.16652828e-31 8.12448105e-32] [-2.50504832e-31 2.97897639e-31 -2.03112026e-31] [-4.15973430e-29 -2.77315620e-29 1.38657810e-29] [ 2.77315620e-29 1.33458142e-28 1.03993357e-29] [ 7.97282407e-29 -5.89295692e-29 -2.07986715e-29] [-3.46644525e-30 -4.50637882e-29 6.93289050e-30] [-1.38657810e-29 -3.46644525e-29 -3.11980072e-29] [-6.93289050e-30 -1.03993357e-29 -2.07986715e-29] [-8.66611312e-31 -1.73322262e-29 -6.93289050e-30] [-4.85302335e-29 -3.46644525e-30 -3.46644525e-30] [-5.89295692e-29 2.77315620e-29 -5.19966787e-30] [-3.46644525e-30 -1.03993357e-29 -3.46644525e-30] [-2.42651167e-29 -1.29125086e-28 -3.46644525e-29] [ 7.62617955e-29 -3.46644525e-29 -6.93289050e-30] [-4.33305656e-29 1.03993357e-29 -2.07986715e-29] [-3.81308977e-29 -3.46644525e-29 -3.11980072e-29] [-2.07986715e-29 3.46644525e-30 -3.81308977e-29] [-2.68649507e-29 -2.94647846e-29 -6.93289050e-30] [ 6.79440519e-10 6.79440519e-10 6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 6.79440519e-10] [-6.79440519e-10 6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 6.79440519e-10 -6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 6.79440519e-10] [-6.79440519e-10 6.79440519e-10 6.79440519e-10] [ 6.79440519e-10 6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 6.79440519e-10] [-6.79440519e-10 6.79440519e-10 6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 6.79440519e-10] [-6.79440519e-10 6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 6.79440519e-10 6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 6.79440519e-10] [-6.79440519e-10 6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 6.79440519e-10 -6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 6.79440519e-10] [ 6.79440519e-10 6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 6.79440519e-10] [-6.79440519e-10 6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 6.79440519e-10 6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 -6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 -6.79440519e-10] [-6.79440519e-10 6.79440519e-10 6.79440519e-10] [-6.79440519e-10 6.79440519e-10 6.79440519e-10] [ 6.79440519e-10 -6.79440519e-10 -6.79440519e-10] [ 6.79440519e-10 6.79440519e-10 6.79440519e-10] [-6.79440519e-10 -6.79440519e-10 -6.79440519e-10]] stress = [-6.59661229e-12 -6.59661229e-12 -6.59661229e-12 4.45306546e-27 -3.02620847e-33 6.80684248e-49] energy per atom = -27.588374063202256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0