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 02:03:06 -129.256446 12.2876 BFGS: 1 02:03:06 -127.778989 8.0792 BFGS: 2 02:03:06 -129.193996 7.6072 BFGS: 3 02:03:06 -127.901136 20.7410 BFGS: 4 02:03:07 -130.437757 4.0658 BFGS: 5 02:03:07 -130.700951 2.8941 BFGS: 6 02:03:07 -130.515408 8.3367 BFGS: 7 02:03:07 -130.807001 1.5953 BFGS: 8 02:03:07 -130.829786 0.7190 BFGS: 9 02:03:07 -130.834469 0.1667 BFGS: 10 02:03:07 -130.834818 0.1220 BFGS: 11 02:03:07 -130.835352 0.1219 BFGS: 12 02:03:07 -130.836581 0.2193 BFGS: 13 02:03:07 -130.837969 0.2417 BFGS: 14 02:03:07 -130.839896 0.1402 BFGS: 15 02:03:07 -130.842686 0.3293 BFGS: 16 02:03:07 -130.846197 0.5503 BFGS: 17 02:03:07 -130.850195 0.7009 BFGS: 18 02:03:07 -130.854551 0.8057 BFGS: 19 02:03:08 -130.859160 0.8804 BFGS: 20 02:03:08 -130.863949 0.9340 BFGS: 21 02:03:08 -130.868866 0.9719 BFGS: 22 02:03:08 -130.873868 0.9978 BFGS: 23 02:03:08 -130.878923 1.0141 BFGS: 24 02:03:08 -130.884002 1.0225 BFGS: 25 02:03:08 -130.889081 1.0244 BFGS: 26 02:03:08 -130.894136 1.0209 BFGS: 27 02:03:08 -130.899149 1.0128 BFGS: 28 02:03:08 -130.904103 1.0007 BFGS: 29 02:03:08 -130.908981 0.9850 BFGS: 30 02:03:08 -130.913771 0.9662 BFGS: 31 02:03:08 -130.918457 0.9445 BFGS: 32 02:03:08 -130.923028 0.9201 BFGS: 33 02:03:08 -130.927471 0.8932 BFGS: 34 02:03:08 -130.931775 0.8640 BFGS: 35 02:03:09 -130.935927 0.8325 BFGS: 36 02:03:09 -130.939917 0.7989 BFGS: 37 02:03:09 -130.943734 0.7633 BFGS: 38 02:03:09 -130.947368 0.7258 BFGS: 39 02:03:09 -130.950810 0.6863 BFGS: 40 02:03:09 -130.954049 0.6449 BFGS: 41 02:03:09 -130.957075 0.6015 BFGS: 42 02:03:09 -130.959877 0.5560 BFGS: 43 02:03:09 -130.962444 0.5082 BFGS: 44 02:03:09 -130.964761 0.4578 BFGS: 45 02:03:09 -130.966813 0.4044 BFGS: 46 02:03:09 -130.968584 0.3477 BFGS: 47 02:03:09 -130.970053 0.2868 BFGS: 48 02:03:09 -130.971197 0.2208 BFGS: 49 02:03:09 -130.971988 0.1476 BFGS: 50 02:03:09 -130.972384 0.0611 BFGS: 51 02:03:09 -130.972413 0.0367 BFGS: 52 02:03:10 -130.972425 0.0126 BFGS: 53 02:03:10 -130.972421 0.0028 BFGS: 54 02:03:10 -130.972416 0.0033 BFGS: 55 02:03:10 -130.972414 0.0016 BFGS: 56 02:03:10 -130.972414 0.0005 BFGS: 57 02:03:10 -130.972415 0.0002 BFGS: 58 02:03:10 -130.972415 0.0001 BFGS: 59 02:03:10 -130.972415 0.0000 BFGS: 60 02:03:10 -130.972415 0.0000 BFGS: 61 02:03:10 -130.972415 0.0000 BFGS: 62 02:03:10 -130.972415 0.0000 BFGS: 63 02:03:10 -130.972415 0.0000 Minimization converged after 63 steps. Maximum force component: 3.0259248503192947e-09 eV/Angstrom Maximum stress component: 2.996364703107812e-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] [7.17270764e-17 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([[4.799655956115094, 6.437791304343884e-18, -8.651552759487503e-17], [-2.399827978057547, 4.15662398742096, -1.7374762531966833e-16], [-1.8375946092173134e-16, -8.649493578950759e-17, 9.389637808369205]]) forces = [[-7.49360846e-10 4.32643686e-10 -3.57916970e-11] [-1.39484693e-26 -8.65287373e-10 -3.57916970e-11] [ 7.49360846e-10 4.32643686e-10 -3.57916970e-11] [-7.49360846e-10 4.32643686e-10 -3.57916970e-11] [ 8.94491072e-26 -8.65287373e-10 -3.57916970e-11] [ 7.49360846e-10 4.32643686e-10 -3.57916970e-11] [-7.49360846e-10 4.32643686e-10 -3.57916970e-11] [ 2.74150080e-26 -8.65287373e-10 -3.57916970e-11] [ 7.49360846e-10 4.32643686e-10 -3.57916970e-11] [-8.05110224e-27 -3.78328904e-27 4.10702817e-10] [-8.02417772e-27 -3.78328904e-27 4.10702817e-10] [-8.02417772e-27 -3.78328904e-27 4.10702817e-10] [ 2.62052779e-09 -1.51296243e-09 -1.01110306e-10] [-2.40863975e-25 3.02592485e-09 -1.01110306e-10] [-2.62052779e-09 -1.51296243e-09 -1.01110306e-10] [ 2.62052779e-09 -1.51296243e-09 -1.01110306e-10] [ 3.38180241e-25 3.02592485e-09 -1.01110306e-10] [-2.62052779e-09 -1.51296243e-09 -1.01110306e-10] [ 2.62052779e-09 -1.51296243e-09 -1.01110306e-10] [-3.40688214e-26 3.02592485e-09 -1.01110306e-10] [-2.62052779e-09 -1.51296243e-09 -1.01110306e-10]] stress = [ 2.99636470e-10 2.99636470e-10 -1.81688072e-12 1.25684210e-27 5.34336026e-27 -3.59948281e-26] energy per atom = -6.132929424477211 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0