element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:32:04 -114.484641 1.9303 BFGS: 1 16:32:04 -114.735498 1.8323 BFGS: 2 16:32:04 -115.036565 1.7183 BFGS: 3 16:32:04 -115.252334 1.6953 BFGS: 4 16:32:04 -115.440153 1.6533 BFGS: 5 16:32:04 -115.619817 1.6001 BFGS: 6 16:32:04 -115.796581 1.5392 BFGS: 7 16:32:04 -115.971255 1.4722 BFGS: 8 16:32:04 -116.142731 1.4001 BFGS: 9 16:32:04 -116.310040 1.3231 BFGS: 10 16:32:04 -116.472169 1.2415 BFGS: 11 16:32:04 -116.627991 1.1551 BFGS: 12 16:32:04 -116.776321 1.0640 BFGS: 13 16:32:04 -116.915951 0.9680 BFGS: 14 16:32:04 -117.045677 0.8669 BFGS: 15 16:32:04 -117.164312 0.7607 BFGS: 16 16:32:04 -117.270686 0.6616 BFGS: 17 16:32:04 -117.363637 0.5711 BFGS: 18 16:32:04 -117.441896 0.4737 BFGS: 19 16:32:04 -117.503921 0.3695 BFGS: 20 16:32:04 -117.548633 0.2580 BFGS: 21 16:32:04 -117.574939 0.1377 BFGS: 22 16:32:04 -117.582038 0.1086 BFGS: 23 16:32:04 -117.582387 0.1061 BFGS: 24 16:32:04 -117.584312 0.0974 BFGS: 25 16:32:04 -117.585040 0.1049 BFGS: 26 16:32:04 -117.589178 0.1236 BFGS: 27 16:32:04 -117.593437 0.1238 BFGS: 28 16:32:04 -117.597894 0.1164 BFGS: 29 16:32:04 -117.602112 0.0915 BFGS: 30 16:32:04 -117.605296 0.0521 BFGS: 31 16:32:04 -117.606117 0.0213 BFGS: 32 16:32:04 -117.606221 0.0099 BFGS: 33 16:32:04 -117.606252 0.0040 BFGS: 34 16:32:04 -117.606254 0.0038 BFGS: 35 16:32:04 -117.606255 0.0033 BFGS: 36 16:32:04 -117.606256 0.0032 BFGS: 37 16:32:04 -117.606257 0.0028 BFGS: 38 16:32:04 -117.606261 0.0028 BFGS: 39 16:32:04 -117.606268 0.0038 BFGS: 40 16:32:04 -117.606278 0.0041 BFGS: 41 16:32:04 -117.606287 0.0028 BFGS: 42 16:32:04 -117.606290 0.0011 BFGS: 43 16:32:04 -117.606291 0.0003 BFGS: 44 16:32:04 -117.606291 0.0001 BFGS: 45 16:32:04 -117.606291 0.0001 BFGS: 46 16:32:04 -117.606291 0.0000 BFGS: 47 16:32:04 -117.606291 0.0000 BFGS: 48 16:32:04 -117.606291 0.0000 BFGS: 49 16:32:04 -117.606291 0.0000 BFGS: 50 16:32:04 -117.606291 0.0000 BFGS: 51 16:32:04 -117.606291 0.0000 Minimization converged after 51 steps. Maximum force component: 2.6749511928408913e-09 eV/Angstrom Maximum stress component: 1.8725011165396294e-10 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'] basis = [[1.82706324e-01 1.67210253e-01 3.02166139e-35] [8.17293676e-01 8.32789747e-01 0.00000000e+00] [8.17293676e-01 1.67210253e-01 1.18206512e-34] [1.82706324e-01 8.32789747e-01 0.00000000e+00] [6.82706324e-01 6.67210253e-01 3.13186083e-35] [3.17293676e-01 3.32789747e-01 0.00000000e+00] [3.17293676e-01 6.67210253e-01 1.16060868e-34] [6.82706324e-01 3.32789747e-01 0.00000000e+00] [1.87011465e-01 4.09307509e-01 5.00000000e-01] [8.12988535e-01 5.90692491e-01 5.00000000e-01] [8.12988535e-01 4.09307509e-01 5.00000000e-01] [1.87011465e-01 5.90692491e-01 5.00000000e-01] [6.87011465e-01 9.09307509e-01 5.00000000e-01] [3.12988535e-01 9.06924914e-02 5.00000000e-01] [3.12988535e-01 9.09307509e-01 5.00000000e-01] [6.87011465e-01 9.06924914e-02 5.00000000e-01]] cellpar = Cell([[3.9449148595916896, -3.3224894540784033e-37, 0.0], [7.081026148535338e-36, 8.124841933091496, 0.0], [0.0, 0.0, 2.395515338502505]]) forces = [[-2.67495119e-09 -3.32339753e-10 3.69087578e-33] [ 2.67495119e-09 3.32339753e-10 -1.47635031e-32] [ 2.67495119e-09 -3.32339753e-10 7.38175156e-33] [-2.67495119e-09 3.32339753e-10 0.00000000e+00] [-2.67495119e-09 -3.32339753e-10 0.00000000e+00] [ 2.67495119e-09 3.32339753e-10 -1.47635031e-32] [ 2.67495119e-09 -3.32339753e-10 0.00000000e+00] [-2.67495119e-09 3.32339753e-10 0.00000000e+00] [ 3.19259149e-10 8.17070078e-10 -7.38175156e-33] [-3.19259149e-10 -8.17070078e-10 0.00000000e+00] [-3.19259149e-10 8.17070078e-10 0.00000000e+00] [ 3.19259149e-10 -8.17070078e-10 7.38175156e-33] [ 3.19259149e-10 8.17070078e-10 -7.38175156e-33] [-3.19259149e-10 -8.17070078e-10 0.00000000e+00] [-3.19259149e-10 8.17070078e-10 0.00000000e+00] [ 3.19259149e-10 -8.17070078e-10 7.38175156e-33]] stress = [ 1.87250112e-10 -1.26250675e-10 -7.67910540e-11 0.00000000e+00 0.00000000e+00 -6.29927819e-46] energy per atom = -7.350393167951158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0