element(s): ['C', 'N'] AFLOW prototype label: A3B4_hR7_160_b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7808966', '2.1576985', '0.66253263', '0.48714429', '0.016681115', '0.16742874', '0.65664018'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.15682106 0.84317894 0.33032323] [0. 0. 0.66253263] [0.83692952 0.16307048 0.33049922]] spacegroup = 160 cell = [[4.7809, 0, 0], [-2.39045, 4.140380852953, 0], [0, 0, 10.3157]] ========================================= Step Time Energy fmax BFGS: 0 08:59:30 -129.256446 12.287551 BFGS: 1 08:59:30 -127.778989 8.079239 BFGS: 2 08:59:30 -129.193996 7.607188 BFGS: 3 08:59:30 -127.901136 20.741049 BFGS: 4 08:59:31 -130.437757 4.065757 BFGS: 5 08:59:31 -130.700951 2.894095 BFGS: 6 08:59:31 -130.515408 8.336736 BFGS: 7 08:59:31 -130.807001 1.595326 BFGS: 8 08:59:31 -130.829786 0.719039 BFGS: 9 08:59:31 -130.834469 0.166729 BFGS: 10 08:59:31 -130.834818 0.122018 BFGS: 11 08:59:31 -130.835352 0.121884 BFGS: 12 08:59:31 -130.836581 0.219286 BFGS: 13 08:59:31 -130.837969 0.241750 BFGS: 14 08:59:31 -130.839896 0.140192 BFGS: 15 08:59:31 -130.842686 0.329257 BFGS: 16 08:59:31 -130.846197 0.550279 BFGS: 17 08:59:32 -130.850195 0.700903 BFGS: 18 08:59:32 -130.854551 0.805704 BFGS: 19 08:59:32 -130.859160 0.880385 BFGS: 20 08:59:32 -130.863949 0.933976 BFGS: 21 08:59:32 -130.868866 0.971933 BFGS: 22 08:59:32 -130.873868 0.997805 BFGS: 23 08:59:32 -130.878923 1.014054 BFGS: 24 08:59:33 -130.884002 1.022472 BFGS: 25 08:59:33 -130.889081 1.024412 BFGS: 26 08:59:33 -130.894136 1.020914 BFGS: 27 08:59:34 -130.899149 1.012787 BFGS: 28 08:59:34 -130.904103 1.000658 BFGS: 29 08:59:34 -130.908981 0.985006 BFGS: 30 08:59:34 -130.913771 0.966193 BFGS: 31 08:59:34 -130.918457 0.944490 BFGS: 32 08:59:35 -130.923028 0.920109 BFGS: 33 08:59:35 -130.927471 0.893226 BFGS: 34 08:59:35 -130.931775 0.863990 BFGS: 35 08:59:35 -130.935927 0.832525 BFGS: 36 08:59:35 -130.939917 0.798940 BFGS: 37 08:59:36 -130.943734 0.763325 BFGS: 38 08:59:36 -130.947368 0.725756 BFGS: 39 08:59:36 -130.950810 0.686278 BFGS: 40 08:59:36 -130.954049 0.644887 BFGS: 41 08:59:36 -130.957075 0.601515 BFGS: 42 08:59:37 -130.959877 0.556023 BFGS: 43 08:59:37 -130.962444 0.508208 BFGS: 44 08:59:37 -130.964761 0.457800 BFGS: 45 08:59:37 -130.966813 0.404449 BFGS: 46 08:59:38 -130.968584 0.347687 BFGS: 47 08:59:38 -130.970053 0.286842 BFGS: 48 08:59:38 -130.971197 0.220831 BFGS: 49 08:59:38 -130.971988 0.147562 BFGS: 50 08:59:38 -130.972384 0.061096 BFGS: 51 08:59:38 -130.972413 0.036748 BFGS: 52 08:59:38 -130.972425 0.012641 BFGS: 53 08:59:39 -130.972421 0.002825 BFGS: 54 08:59:39 -130.972416 0.003292 BFGS: 55 08:59:39 -130.972414 0.001616 BFGS: 56 08:59:39 -130.972414 0.000494 BFGS: 57 08:59:39 -130.972415 0.000166 BFGS: 58 08:59:39 -130.972415 0.000073 BFGS: 59 08:59:39 -130.972415 0.000007 BFGS: 60 08:59:39 -130.972415 0.000000 BFGS: 61 08:59:39 -130.972415 0.000000 BFGS: 62 08:59:39 -130.972415 0.000000 BFGS: 63 08:59:39 -130.972415 0.000000 Minimization converged after 63 steps. Maximum force component: 3.026803065406167e-09 eV/Angstrom Maximum stress component: 2.9976013843643034e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.61895476e-01 8.38104524e-01 3.30274096e-01] [1.61895476e-01 3.23790951e-01 3.30274096e-01] [6.76209049e-01 8.38104524e-01 3.30274096e-01] [8.28562142e-01 1.71437858e-01 6.63607429e-01] [8.28562142e-01 6.57124285e-01 6.63607429e-01] [3.42875715e-01 1.71437858e-01 6.63607429e-01] [4.95228809e-01 5.04771191e-01 9.96940762e-01] [4.95228809e-01 9.90457618e-01 9.96940762e-01] [9.54238185e-03 5.04771191e-01 9.96940762e-01] [2.57503482e-16 1.43454153e-16 6.63272184e-01] [6.66666667e-01 3.33333333e-01 9.96605517e-01] [3.33333333e-01 6.66666667e-01 3.29938851e-01] [8.40773158e-01 1.59226842e-01 3.30301836e-01] [8.40773158e-01 6.81546317e-01 3.30301836e-01] [3.18453683e-01 1.59226842e-01 3.30301836e-01] [5.07439825e-01 4.92560175e-01 6.63635170e-01] [5.07439825e-01 1.48796499e-02 6.63635170e-01] [9.85120350e-01 4.92560175e-01 6.63635170e-01] [1.74106492e-01 8.25893508e-01 9.96968503e-01] [1.74106492e-01 3.48212983e-01 9.96968503e-01] [6.51787017e-01 8.25893508e-01 9.96968503e-01]] cellpar = Cell([[4.799655956115098, 4.216434317747382e-18, -8.651552759487468e-17], [-2.399827978057549, 4.156623987420962, -1.737476253196678e-16], [-1.8375946092173358e-16, -8.649493578951363e-17, 9.389637808369226]]) forces = [[-7.49647944e-10 4.32809442e-10 -3.57631756e-11] [ 1.31427524e-25 -8.65618884e-10 -3.57631756e-11] [ 7.49647944e-10 4.32809442e-10 -3.57631756e-11] [-7.49647944e-10 4.32809442e-10 -3.57631756e-11] [ 1.31427524e-25 -8.65618884e-10 -3.57631756e-11] [ 7.49647944e-10 4.32809442e-10 -3.57631756e-11] [-7.49647944e-10 4.32809442e-10 -3.57631756e-11] [ 7.35932586e-27 -8.65618884e-10 -3.57631756e-11] [ 7.49647944e-10 4.32809442e-10 -3.57631756e-11] [-8.03793169e-27 -3.78342634e-27 4.10717722e-10] [-8.03793169e-27 -3.78342634e-27 4.10717722e-10] [-8.03793169e-27 -3.78342634e-27 4.10717722e-10] [ 2.62128835e-09 -1.51340153e-09 -1.01142838e-10] [-5.43916505e-25 3.02680307e-09 -1.01142838e-10] [-2.62128835e-09 -1.51340153e-09 -1.01142838e-10] [ 2.62128835e-09 -1.51340153e-09 -1.01142838e-10] [-4.76437112e-26 3.02680307e-09 -1.01142838e-10] [-2.62128835e-09 -1.51340153e-09 -1.01142838e-10] [ 2.62128835e-09 -1.51340153e-09 -1.01142838e-10] [ 4.07287839e-25 3.02680307e-09 -1.01142838e-10] [-2.62128835e-09 -1.51340153e-09 -1.01142838e-10]] stress = [ 2.99760138e-10 2.99760138e-10 -1.81700228e-12 1.25788072e-27 5.34574566e-27 -8.24178501e-28] energy per atom = -6.132929424477244 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0