element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 13:16:56 -303.862860 0.257486 BFGS: 1 13:16:57 -303.872044 0.246612 BFGS: 2 13:16:57 -303.885032 0.233055 BFGS: 3 13:16:57 -303.890984 0.225652 BFGS: 4 13:16:57 -303.903516 0.200150 BFGS: 5 13:16:58 -303.915565 0.238561 BFGS: 6 13:16:59 -303.933316 0.328278 BFGS: 7 13:17:00 -303.949826 0.283575 BFGS: 8 13:17:01 -303.962412 0.188430 BFGS: 9 13:17:01 -303.969055 0.139354 BFGS: 10 13:17:02 -303.974176 0.096665 BFGS: 11 13:17:02 -303.976923 0.077627 BFGS: 12 13:17:03 -303.977782 0.029691 BFGS: 13 13:17:03 -303.978001 0.020427 BFGS: 14 13:17:04 -303.978235 0.027713 BFGS: 15 13:17:05 -303.978644 0.041052 BFGS: 16 13:17:06 -303.979059 0.038195 BFGS: 17 13:17:07 -303.979262 0.016773 BFGS: 18 13:17:07 -303.979296 0.003731 BFGS: 19 13:17:07 -303.979297 0.001319 BFGS: 20 13:17:08 -303.979298 0.001290 BFGS: 21 13:17:09 -303.979298 0.001245 BFGS: 22 13:17:10 -303.979298 0.001199 BFGS: 23 13:17:11 -303.979298 0.001141 BFGS: 24 13:17:12 -303.979299 0.001071 BFGS: 25 13:17:13 -303.979299 0.000985 BFGS: 26 13:17:14 -303.979299 0.000906 BFGS: 27 13:17:14 -303.979299 0.000844 BFGS: 28 13:17:14 -303.979300 0.000785 BFGS: 29 13:17:14 -303.979300 0.000711 BFGS: 30 13:17:14 -303.979300 0.000675 BFGS: 31 13:17:14 -303.979300 0.000707 BFGS: 32 13:17:15 -303.979300 0.000786 BFGS: 33 13:17:15 -303.979301 0.000885 BFGS: 34 13:17:15 -303.979301 0.000847 BFGS: 35 13:17:15 -303.979301 0.000605 BFGS: 36 13:17:15 -303.979301 0.000232 BFGS: 37 13:17:15 -303.979301 0.000068 BFGS: 38 13:17:15 -303.979301 0.000025 BFGS: 39 13:17:16 -303.979301 0.000006 BFGS: 40 13:17:16 -303.979301 0.000001 BFGS: 41 13:17:16 -303.979301 0.000000 BFGS: 42 13:17:16 -303.979301 0.000000 BFGS: 43 13:17:16 -303.979301 0.000000 Minimization converged after 43 steps. Maximum force component: 5.237450001471799e-09 eV/Angstrom Maximum stress component: 1.7695938464225305e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.48190337e-19 0.00000000e+00 9.68839583e-01] [6.66666667e-01 3.33333333e-01 3.02172916e-01] [3.33333333e-01 6.66666667e-01 6.35506249e-01] [4.73851600e-18 0.00000000e+00 8.43879971e-01] [6.66666667e-01 3.33333333e-01 1.77213304e-01] [3.33333333e-01 6.66666667e-01 5.10546637e-01] [8.52250716e-18 0.00000000e+00 7.18790629e-01] [6.66666667e-01 3.33333333e-01 5.21239628e-02] [3.33333333e-01 6.66666667e-01 3.85457296e-01] [8.53102790e-17 0.00000000e+00 5.52066000e-01] [6.66666667e-01 3.33333333e-01 8.85399334e-01] [3.33333333e-01 6.66666667e-01 2.18732667e-01] [8.78350551e-17 0.00000000e+00 4.68907599e-01] [6.66666667e-01 3.33333333e-01 8.02240932e-01] [3.33333333e-01 6.66666667e-01 1.35574265e-01] [9.16227401e-17 0.00000000e+00 3.43693700e-01] [6.66666667e-01 3.33333333e-01 6.77027033e-01] [3.33333333e-01 6.66666667e-01 1.03603668e-02] [9.41539785e-17 1.00000000e+00 2.60535005e-01] [6.66666667e-01 3.33333333e-01 5.93868339e-01] [3.33333333e-01 6.66666667e-01 9.27201672e-01] [9.92027958e-17 1.00000000e+00 9.38283867e-02] [6.66666667e-01 3.33333333e-01 4.27161720e-01] [3.33333333e-01 6.66666667e-01 7.60495053e-01] [1.02045841e-16 1.00000000e+00 9.99994880e-01] [6.66666667e-01 3.33333333e-01 3.33328214e-01] [3.33333333e-01 6.66666667e-01 6.66661547e-01] [3.78926274e-18 0.00000000e+00 8.75035645e-01] [6.66666667e-01 3.33333333e-01 2.08368979e-01] [3.33333333e-01 6.66666667e-01 5.41702312e-01] [7.57516207e-18 0.00000000e+00 7.50044902e-01] [6.66666667e-01 3.33333333e-01 8.33782355e-02] [3.33333333e-01 6.66666667e-01 4.16711569e-01] [8.43630937e-17 0.00000000e+00 5.83328249e-01] [6.66666667e-01 3.33333333e-01 9.16661582e-01] [3.33333333e-01 6.66666667e-01 2.49994916e-01] [8.68888754e-17 0.00000000e+00 5.00194952e-01] [6.66666667e-01 3.33333333e-01 8.33528285e-01] [3.33333333e-01 6.66666667e-01 1.66861618e-01] [9.06747662e-17 0.00000000e+00 3.74961091e-01] [6.66666667e-01 3.33333333e-01 7.08294424e-01] [3.33333333e-01 6.66666667e-01 4.16277573e-02] [9.32058791e-17 1.00000000e+00 2.91822579e-01] [6.66666667e-01 3.33333333e-01 6.25155913e-01] [3.33333333e-01 6.66666667e-01 9.58489246e-01] [9.82557734e-17 1.00000000e+00 1.25076821e-01] [6.66666667e-01 3.33333333e-01 4.58410154e-01] [3.33333333e-01 6.66666667e-01 7.91743487e-01]] cellpar = Cell([[3.0779378206312558, -8.876011228575509e-20, -9.021699993311699e-18], [-1.5389689103156277, 2.6655723439355747, 8.998136169802796e-18], [4.380784315356512e-17, -1.191408637809124e-16, 60.384248844716375]]) forces = [[ 3.79968937e-27 -1.03337266e-26 5.23745000e-09] [ 3.79968937e-27 -1.03337266e-26 5.23745000e-09] [ 3.79968937e-27 -1.03337266e-26 5.23745000e-09] [-1.91457213e-27 5.20691640e-27 -2.63902515e-09] [-1.91457213e-27 5.20691640e-27 -2.63902515e-09] [-1.91457213e-27 5.20691640e-27 -2.63902515e-09] [ 2.35021260e-28 -6.39169471e-28 3.23950718e-10] [ 2.35021260e-28 -6.39169471e-28 3.23950718e-10] [ 2.35021260e-28 -6.39169471e-28 3.23950718e-10] [ 2.37328151e-27 -6.45543362e-27 3.27204885e-09] [ 2.37328151e-27 -6.45543362e-27 3.27204885e-09] [ 2.37301173e-27 -6.45543362e-27 3.27204885e-09] [-1.14592303e-27 3.11647983e-27 -1.57952769e-09] [-1.14592303e-27 3.11647983e-27 -1.57952769e-09] [-1.14592303e-27 3.11647983e-27 -1.57952769e-09] [-1.56024964e-27 4.24329245e-27 -2.15063093e-09] [-1.56024964e-27 4.24329245e-27 -2.15063093e-09] [-1.56024964e-27 4.24329245e-27 -2.15063093e-09] [-3.78922316e-27 1.03052624e-26 -5.22302350e-09] [-3.78922316e-27 1.03052624e-26 -5.22302350e-09] [-3.78922316e-27 1.03052624e-26 -5.22302350e-09] [ 1.17724609e-27 -3.20266693e-27 1.62344679e-09] [ 1.17697631e-27 -3.20266693e-27 1.62344679e-09] [ 1.17724609e-27 -3.20266693e-27 1.62344679e-09] [ 3.29163587e-27 -8.95201207e-27 4.53715465e-09] [ 3.29163587e-27 -8.95201207e-27 4.53715465e-09] [ 3.29163587e-27 -8.95201207e-27 4.53715465e-09] [ 2.26219370e-27 -6.15231639e-27 3.11818290e-09] [ 2.26219370e-27 -6.15231639e-27 3.11818290e-09] [ 2.26219370e-27 -6.15231639e-27 3.11818290e-09] [ 2.56702404e-27 -6.98134031e-27 3.53835768e-09] [ 2.56702404e-27 -6.98134031e-27 3.53835768e-09] [ 2.56702404e-27 -6.98134031e-27 3.53835768e-09] [-1.65996845e-27 4.51449012e-27 -2.28808224e-09] [-1.65996845e-27 4.51449012e-27 -2.28808224e-09] [-1.65996845e-27 4.51449012e-27 -2.28808224e-09] [-2.88327737e-27 7.84143048e-27 -3.97427780e-09] [-2.88327737e-27 7.84143048e-27 -3.97427780e-09] [-2.88327737e-27 7.84143048e-27 -3.97427780e-09] [-2.94005111e-27 7.99483355e-27 -4.05179035e-09] [-2.94005111e-27 7.99483355e-27 -4.05179035e-09] [-2.93978132e-27 7.99483355e-27 -4.05179035e-09] [ 3.29749986e-28 -8.96795993e-28 4.54523752e-10] [ 3.29749986e-28 -8.96795993e-28 4.54523752e-10] [ 3.29749986e-28 -8.96795993e-28 4.54523752e-10] [-1.44200737e-28 3.92171791e-28 -1.98764708e-10] [-1.44200737e-28 3.92171791e-28 -1.98764708e-10] [-1.44200737e-28 3.92171791e-28 -1.98764708e-10]] stress = [-5.39222372e-11 -5.39222372e-11 1.76959385e-10 -1.91695427e-26 3.30601764e-26 -8.18575942e-27] energy per atom = -6.332902110087833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0