element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] 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', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 13:18:46 -417.577329 0.269758 BFGS: 1 13:18:47 -417.595268 0.256639 BFGS: 2 13:18:47 -417.613207 0.245141 BFGS: 3 13:18:48 -417.618646 0.240487 BFGS: 4 13:18:48 -417.630045 0.230322 BFGS: 5 13:18:48 -417.641094 0.223358 BFGS: 6 13:18:48 -417.661189 0.270027 BFGS: 7 13:18:48 -417.681106 0.302542 BFGS: 8 13:18:49 -417.701134 0.290662 BFGS: 9 13:18:50 -417.719774 0.240033 BFGS: 10 13:18:50 -417.735063 0.168802 BFGS: 11 13:18:50 -417.744932 0.135139 BFGS: 12 13:18:51 -417.748457 0.104014 BFGS: 13 13:18:51 -417.751948 0.079103 BFGS: 14 13:18:52 -417.753328 0.055177 BFGS: 15 13:18:52 -417.753883 0.025914 BFGS: 16 13:18:53 -417.754240 0.029571 BFGS: 17 13:18:53 -417.754545 0.023328 BFGS: 18 13:18:54 -417.754695 0.013288 BFGS: 19 13:18:54 -417.754738 0.005318 BFGS: 20 13:18:55 -417.754746 0.003500 BFGS: 21 13:18:55 -417.754748 0.003197 BFGS: 22 13:18:56 -417.754750 0.002928 BFGS: 23 13:18:56 -417.754752 0.003040 BFGS: 24 13:18:56 -417.754756 0.004954 BFGS: 25 13:18:57 -417.754763 0.005614 BFGS: 26 13:18:57 -417.754768 0.003659 BFGS: 27 13:18:57 -417.754770 0.002226 BFGS: 28 13:18:58 -417.754771 0.002307 BFGS: 29 13:18:58 -417.754771 0.002320 BFGS: 30 13:18:58 -417.754772 0.002276 BFGS: 31 13:18:58 -417.754774 0.003025 BFGS: 32 13:18:58 -417.754777 0.003852 BFGS: 33 13:18:58 -417.754782 0.003386 BFGS: 34 13:18:59 -417.754785 0.001627 BFGS: 35 13:18:59 -417.754786 0.000710 BFGS: 36 13:18:59 -417.754786 0.000533 BFGS: 37 13:18:59 -417.754786 0.000557 BFGS: 38 13:18:59 -417.754786 0.000488 BFGS: 39 13:19:00 -417.754786 0.000329 BFGS: 40 13:19:00 -417.754786 0.000185 BFGS: 41 13:19:00 -417.754786 0.000125 BFGS: 42 13:19:01 -417.754786 0.000062 BFGS: 43 13:19:01 -417.754786 0.000028 BFGS: 44 13:19:01 -417.754786 0.000029 BFGS: 45 13:19:01 -417.754786 0.000020 BFGS: 46 13:19:01 -417.754786 0.000008 BFGS: 47 13:19:02 -417.754786 0.000007 BFGS: 48 13:19:02 -417.754786 0.000009 BFGS: 49 13:19:02 -417.754786 0.000010 BFGS: 50 13:19:02 -417.754786 0.000011 BFGS: 51 13:19:02 -417.754786 0.000008 BFGS: 52 13:19:02 -417.754786 0.000003 BFGS: 53 13:19:02 -417.754786 0.000000 BFGS: 54 13:19:02 -417.754786 0.000000 BFGS: 55 13:19:02 -417.754786 0.000000 BFGS: 56 13:19:03 -417.754786 0.000000 BFGS: 57 13:19:03 -417.754786 0.000000 BFGS: 58 13:19:03 -417.754786 0.000000 Minimization converged after 58 steps. Maximum force component: 6.035377605092171e-09 eV/Angstrom Maximum stress component: 1.3904457736553678e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.19615948e-01] [6.66666667e-01 3.33333333e-01 5.29492812e-02] [3.33333333e-01 6.66666667e-01 3.86282615e-01] [1.19677306e-17 7.40276565e-31 4.16697473e-01] [6.66666667e-01 3.33333333e-01 7.50030806e-01] [3.33333333e-01 6.66666667e-01 8.33641397e-02] [5.54457448e-17 0.00000000e+00 1.13573754e-01] [6.66666667e-01 3.33333333e-01 4.46907087e-01] [3.33333333e-01 6.66666667e-01 7.80240421e-01] [3.26531144e-18 1.48055313e-30 4.77202858e-01] [6.66666667e-01 3.33333333e-01 8.10536192e-01] [3.33333333e-01 6.66666667e-01 1.43869525e-01] [0.00000000e+00 1.77666375e-30 8.40950078e-01] [6.66666667e-01 3.33333333e-01 1.74283412e-01] [3.33333333e-01 6.66666667e-01 5.07616745e-01] [4.23939408e-17 0.00000000e+00 2.04493012e-01] [6.66666667e-01 3.33333333e-01 5.37826345e-01] [3.33333333e-01 6.66666667e-01 8.71159679e-01] [1.00000000e+00 1.18444250e-30 9.01455498e-01] [6.66666667e-01 3.33333333e-01 2.34788831e-01] [3.33333333e-01 6.66666667e-01 5.68122164e-01] [0.00000000e+00 2.07277438e-30 5.98536344e-01] [6.66666667e-01 3.33333333e-01 9.31869677e-01] [3.33333333e-01 6.66666667e-01 2.65203010e-01] [2.93527152e-17 1.48055313e-31 2.95412520e-01] [6.66666667e-01 3.33333333e-01 6.28745853e-01] [3.33333333e-01 6.66666667e-01 9.62079186e-01] [0.00000000e+00 0.00000000e+00 6.59082786e-01] [6.66666667e-01 3.33333333e-01 9.92416119e-01] [3.33333333e-01 6.66666667e-01 3.25749452e-01] [6.84877584e-17 0.00000000e+00 2.26553683e-02] [6.66666667e-01 3.33333333e-01 3.55988702e-01] [3.33333333e-01 6.66666667e-01 6.89322035e-01] [0.00000000e+00 0.00000000e+00 6.36318376e-01] [6.66666667e-01 3.33333333e-01 9.69651709e-01] [3.33333333e-01 6.66666667e-01 3.02985042e-01] [3.26232291e-17 0.00000000e+00 2.72752122e-01] [6.66666667e-01 3.33333333e-01 6.06085455e-01] [3.33333333e-01 6.66666667e-01 9.39418789e-01] [0.00000000e+00 1.18444250e-30 5.75799843e-01] [6.66666667e-01 3.33333333e-01 9.09133177e-01] [3.33333333e-01 6.66666667e-01 2.42466510e-01] [0.00000000e+00 0.00000000e+00 8.78699887e-01] [6.66666667e-01 3.33333333e-01 2.12033221e-01] [3.33333333e-01 6.66666667e-01 5.45366554e-01] [4.56646642e-17 2.96110626e-31 1.81833171e-01] [6.66666667e-01 3.33333333e-01 5.15166505e-01] [3.33333333e-01 6.66666667e-01 8.48499838e-01] [0.00000000e+00 0.00000000e+00 8.18212641e-01] [6.66666667e-01 3.33333333e-01 1.51545974e-01] [3.33333333e-01 6.66666667e-01 4.84879307e-01] [6.52666764e-18 0.00000000e+00 4.54447249e-01] [6.66666667e-01 3.33333333e-01 7.87780582e-01] [3.33333333e-01 6.66666667e-01 1.21113915e-01] [5.87166059e-17 3.70138282e-32 9.09139147e-02] [6.66666667e-01 3.33333333e-01 4.24247248e-01] [3.33333333e-01 6.66666667e-01 7.57580581e-01] [1.52292289e-17 8.88331877e-31 3.93960247e-01] [6.66666667e-01 3.33333333e-01 7.27293580e-01] [3.33333333e-01 6.66666667e-01 6.06269138e-02] [0.00000000e+00 0.00000000e+00 6.96860974e-01] [6.66666667e-01 3.33333333e-01 3.01943074e-02] [3.33333333e-01 6.66666667e-01 3.63527641e-01] [1.00000000e+00 4.14554876e-30 9.99999286e-01] [6.66666667e-01 3.33333333e-01 3.33332619e-01] [3.33333333e-01 6.66666667e-01 6.66665953e-01]] cellpar = Cell([[3.076208796792095, -4.77082298231926e-18, 7.810608667175407e-17], [-1.5381043983960478, 2.664074965367116, 1.9434531024316337e-16], [2.548294061951171e-15, 7.269730990835941e-15, 83.02515456043089]]) forces = [[-8.80400125e-26 -2.51159086e-25 -2.86840351e-09] [-8.80400125e-26 -2.51159086e-25 -2.86840351e-09] [-8.80400125e-26 -2.51159086e-25 -2.86840351e-09] [ 8.69000653e-26 2.47907064e-25 2.83126326e-09] [ 8.69000653e-26 2.47907064e-25 2.83126326e-09] [ 8.69000653e-26 2.47907064e-25 2.83126326e-09] [-9.14787148e-26 -2.60972969e-25 -2.98047391e-09] [-9.14787148e-26 -2.60972969e-25 -2.98047391e-09] [-9.14787148e-26 -2.60972969e-25 -2.98047391e-09] [ 8.63008570e-26 2.46201663e-25 2.81177579e-09] [ 8.63008570e-26 2.46201663e-25 2.81177579e-09] [ 8.63008570e-26 2.46201663e-25 2.81177579e-09] [-9.34931496e-26 -2.66715705e-25 -3.04607043e-09] [-9.34931496e-26 -2.66715705e-25 -3.04607043e-09] [-9.34931496e-26 -2.66715705e-25 -3.04607043e-09] [ 6.43141633e-26 1.83478388e-25 2.09543434e-09] [ 6.43141633e-26 1.83478388e-25 2.09543434e-09] [ 6.43141633e-26 1.83478388e-25 2.09543434e-09] [-6.42356397e-26 -1.83247592e-25 -2.09281450e-09] [-6.42356397e-26 -1.83247592e-25 -2.09281450e-09] [-6.42353700e-26 -1.83247592e-25 -2.09281450e-09] [ 3.00874424e-26 8.58329562e-26 9.80269347e-10] [ 3.00874424e-26 8.58329562e-26 9.80269347e-10] [ 3.00874424e-26 8.58329562e-26 9.80269347e-10] [ 1.08023841e-27 3.08168621e-27 3.51949025e-11] [ 1.08023841e-27 3.08168621e-27 3.51949025e-11] [ 1.08023841e-27 3.08168621e-27 3.51949025e-11] [-2.26397712e-26 -6.45863634e-26 -7.37619151e-10] [-2.26397712e-26 -6.45863634e-26 -7.37619151e-10] [-2.26397712e-26 -6.45863634e-26 -7.37619151e-10] [ 5.37410882e-26 1.53311684e-25 1.75092122e-09] [ 5.37410882e-26 1.53311684e-25 1.75092122e-09] [ 5.37410882e-26 1.53311684e-25 1.75092122e-09] [-9.58221885e-26 -2.73359948e-25 -3.12195210e-09] [-9.58221885e-26 -2.73359948e-25 -3.12195210e-09] [-9.58221885e-26 -2.73359948e-25 -3.12195210e-09] [ 1.42147241e-25 4.05515288e-25 4.63125382e-09] [ 1.42147241e-25 4.05515288e-25 4.63125382e-09] [ 1.42147241e-25 4.05515288e-25 4.63125382e-09] [-1.64065402e-25 -4.68041050e-25 -5.34534487e-09] [-1.64065672e-25 -4.68041050e-25 -5.34534487e-09] [-1.64065672e-25 -4.68041050e-25 -5.34534487e-09] [ 1.85244062e-25 5.28461186e-25 6.03537761e-09] [ 1.85244062e-25 5.28461186e-25 6.03537761e-09] [ 1.85244062e-25 5.28461186e-25 6.03537761e-09] [-1.61198868e-25 -4.59865455e-25 -5.25196882e-09] [-1.61198868e-25 -4.59865455e-25 -5.25196882e-09] [-1.61198734e-25 -4.59865572e-25 -5.25196882e-09] [ 1.53866992e-25 4.38949201e-25 5.01309131e-09] [ 1.53866992e-25 4.38949201e-25 5.01309131e-09] [ 1.53866992e-25 4.38949201e-25 5.01309131e-09] [-1.22344018e-25 -3.49020984e-25 -3.98605137e-09] [-1.22344018e-25 -3.49020984e-25 -3.98605137e-09] [-1.22344018e-25 -3.49020984e-25 -3.98605137e-09] [ 8.43533857e-26 2.40641938e-25 2.74829071e-09] [ 8.43533857e-26 2.40641938e-25 2.74829071e-09] [ 8.43533857e-26 2.40641938e-25 2.74829071e-09] [-4.91090538e-26 -1.40098496e-25 -1.60001518e-09] [-4.91093235e-26 -1.40098263e-25 -1.60001518e-09] [-4.91093235e-26 -1.40098263e-25 -1.60001518e-09] [-8.68382092e-28 -2.47730602e-27 -2.82924795e-11] [-8.68382092e-28 -2.47730602e-27 -2.82924795e-11] [-8.68382092e-28 -2.47730602e-27 -2.82924795e-11] [ 6.52573221e-26 1.86165005e-25 2.12612796e-09] [ 6.52573221e-26 1.86165005e-25 2.12612796e-09] [ 6.52573221e-26 1.86165005e-25 2.12612796e-09]] stress = [-2.19584834e-12 -2.19584834e-12 -1.39044577e-11 1.20787658e-25 -2.06346983e-25 -3.43485590e-28] energy per atom = -6.329617972776758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0