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 10:40:44 -303.862860 0.257486 BFGS: 1 10:40:44 -303.872044 0.246612 BFGS: 2 10:40:44 -303.885032 0.233055 BFGS: 3 10:40:44 -303.890984 0.225652 BFGS: 4 10:40:44 -303.903516 0.200150 BFGS: 5 10:40:44 -303.915565 0.238561 BFGS: 6 10:40:44 -303.933316 0.328278 BFGS: 7 10:40:44 -303.949826 0.283575 BFGS: 8 10:40:44 -303.962412 0.188430 BFGS: 9 10:40:44 -303.969055 0.139354 BFGS: 10 10:40:44 -303.974176 0.096665 BFGS: 11 10:40:45 -303.976923 0.077627 BFGS: 12 10:40:45 -303.977782 0.029691 BFGS: 13 10:40:45 -303.978001 0.020427 BFGS: 14 10:40:45 -303.978235 0.027713 BFGS: 15 10:40:45 -303.978644 0.041052 BFGS: 16 10:40:45 -303.979059 0.038195 BFGS: 17 10:40:45 -303.979262 0.016773 BFGS: 18 10:40:45 -303.979296 0.003731 BFGS: 19 10:40:45 -303.979297 0.001319 BFGS: 20 10:40:46 -303.979298 0.001290 BFGS: 21 10:40:46 -303.979298 0.001245 BFGS: 22 10:40:46 -303.979298 0.001199 BFGS: 23 10:40:47 -303.979298 0.001141 BFGS: 24 10:40:47 -303.979299 0.001071 BFGS: 25 10:40:47 -303.979299 0.000985 BFGS: 26 10:40:47 -303.979299 0.000906 BFGS: 27 10:40:47 -303.979299 0.000844 BFGS: 28 10:40:48 -303.979300 0.000785 BFGS: 29 10:40:48 -303.979300 0.000711 BFGS: 30 10:40:48 -303.979300 0.000675 BFGS: 31 10:40:48 -303.979300 0.000707 BFGS: 32 10:40:48 -303.979300 0.000786 BFGS: 33 10:40:48 -303.979301 0.000885 BFGS: 34 10:40:48 -303.979301 0.000847 BFGS: 35 10:40:48 -303.979301 0.000605 BFGS: 36 10:40:48 -303.979301 0.000232 BFGS: 37 10:40:48 -303.979301 0.000068 BFGS: 38 10:40:48 -303.979301 0.000025 BFGS: 39 10:40:48 -303.979301 0.000006 BFGS: 40 10:40:48 -303.979301 0.000001 BFGS: 41 10:40:48 -303.979301 0.000000 BFGS: 42 10:40:49 -303.979301 0.000000 BFGS: 43 10:40:49 -303.979301 0.000000 Minimization converged after 43 steps. Maximum force component: 5.2373827312083685e-09 eV/Angstrom Maximum stress component: 1.7695504902889162e-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([[3.077937820631255, 4.341449692641944e-19, -9.021699993311454e-18], [-1.5389689103156272, 2.665572343935574, 8.998136169802704e-18], [4.380784315357e-17, -1.1914086378091175e-16, 60.384248844716396]]) forces = [[ 3.79964056e-27 -1.03335939e-26 5.23738273e-09] [ 3.79964056e-27 -1.03335939e-26 5.23738273e-09] [ 3.79964056e-27 -1.03335939e-26 5.23738273e-09] [-1.91466145e-27 5.20715933e-27 -2.63914827e-09] [-1.91466145e-27 5.20715933e-27 -2.63914827e-09] [-1.91466145e-27 5.20715933e-27 -2.63914827e-09] [ 2.35368032e-28 -6.39112414e-28 3.23684968e-10] [ 2.35637817e-28 -6.39112414e-28 3.23684968e-10] [ 2.35368032e-28 -6.39112414e-28 3.23684968e-10] [ 2.37346867e-27 -6.45494248e-27 3.27156309e-09] [ 2.37346867e-27 -6.45494248e-27 3.27156309e-09] [ 2.37346867e-27 -6.45494248e-27 3.27156309e-09] [-1.14608230e-27 3.11691297e-27 -1.57974722e-09] [-1.14608230e-27 3.11691297e-27 -1.57974722e-09] [-1.14608230e-27 3.11691297e-27 -1.57974722e-09] [-1.56010965e-27 4.24291173e-27 -2.15043798e-09] [-1.56010965e-27 4.24291173e-27 -2.15043798e-09] [-1.56010965e-27 4.24291173e-27 -2.15043798e-09] [-3.78884931e-27 1.03042457e-26 -5.22250819e-09] [-3.78884931e-27 1.03042457e-26 -5.22250819e-09] [-3.78884931e-27 1.03042457e-26 -5.22250819e-09] [ 1.17776485e-27 -3.20307761e-27 1.62341811e-09] [ 1.17776485e-27 -3.20307761e-27 1.62341811e-09] [ 1.17776485e-27 -3.20307761e-27 1.62341811e-09] [ 3.29174208e-27 -8.95230092e-27 4.53730105e-09] [ 3.29174208e-27 -8.95230092e-27 4.53730105e-09] [ 3.29174208e-27 -8.95230092e-27 4.53730105e-09] [ 2.26127039e-27 -6.15180562e-27 3.11839769e-09] [ 2.26127039e-27 -6.15180562e-27 3.11839769e-09] [ 2.26127039e-27 -6.15180562e-27 3.11839769e-09] [ 2.56662322e-27 -6.98125038e-27 3.53854894e-09] [ 2.56716279e-27 -6.98171766e-27 3.53854894e-09] [ 2.56689301e-27 -6.98125038e-27 3.53854894e-09] [-1.65976714e-27 4.51394263e-27 -2.28780476e-09] [-1.65976714e-27 4.51394263e-27 -2.28780476e-09] [-1.65976714e-27 4.51394263e-27 -2.28780476e-09] [-2.88206813e-27 7.84014208e-27 -3.97409846e-09] [-2.88206813e-27 7.84014208e-27 -3.97409846e-09] [-2.88206813e-27 7.84014208e-27 -3.97409846e-09] [-2.93895461e-27 7.99385178e-27 -4.05176642e-09] [-2.93895461e-27 7.99385178e-27 -4.05176642e-09] [-2.93922439e-27 7.99385178e-27 -4.05176642e-09] [ 3.29276959e-28 -8.95509537e-28 4.53871736e-10] [ 3.29276959e-28 -8.95509537e-28 4.53871736e-10] [ 3.29276959e-28 -8.95509537e-28 4.53871736e-10] [-1.44129320e-28 3.91977565e-28 -1.98666269e-10] [-1.44129320e-28 3.91977565e-28 -1.98666269e-10] [-1.44129320e-28 3.91977565e-28 -1.98666269e-10]] stress = [-5.39222379e-11 -5.39222379e-11 1.76955049e-10 -1.91690756e-26 3.30593673e-26 1.38588698e-26] energy per atom = -6.332902110087855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0