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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 10:42:11 -418.211326 0.261838 BFGS: 1 10:42:11 -418.220569 0.181067 BFGS: 2 10:42:11 -418.223380 0.174680 BFGS: 3 10:42:12 -418.227651 0.168208 BFGS: 4 10:42:12 -418.230855 0.163796 BFGS: 5 10:42:12 -418.237560 0.151463 BFGS: 6 10:42:12 -418.247353 0.147440 BFGS: 7 10:42:12 -418.257930 0.159735 BFGS: 8 10:42:12 -418.268181 0.130647 BFGS: 9 10:42:12 -418.276096 0.078050 BFGS: 10 10:42:12 -418.278406 0.060636 BFGS: 11 10:42:12 -418.279293 0.053829 BFGS: 12 10:42:12 -418.280055 0.045799 BFGS: 13 10:42:12 -418.280523 0.029756 BFGS: 14 10:42:12 -418.280803 0.017715 BFGS: 15 10:42:12 -418.280910 0.012245 BFGS: 16 10:42:12 -418.280969 0.009796 BFGS: 17 10:42:12 -418.281010 0.008318 BFGS: 18 10:42:12 -418.281033 0.008358 BFGS: 19 10:42:12 -418.281042 0.008610 BFGS: 20 10:42:13 -418.281046 0.008725 BFGS: 21 10:42:13 -418.281053 0.008684 BFGS: 22 10:42:13 -418.281068 0.008303 BFGS: 23 10:42:13 -418.281097 0.007978 BFGS: 24 10:42:13 -418.281148 0.010263 BFGS: 25 10:42:13 -418.281203 0.008661 BFGS: 26 10:42:13 -418.281231 0.004059 BFGS: 27 10:42:13 -418.281236 0.001414 BFGS: 28 10:42:13 -418.281237 0.001099 BFGS: 29 10:42:13 -418.281238 0.001275 BFGS: 30 10:42:13 -418.281239 0.002022 BFGS: 31 10:42:13 -418.281242 0.002431 BFGS: 32 10:42:13 -418.281244 0.001909 BFGS: 33 10:42:13 -418.281246 0.000784 BFGS: 34 10:42:13 -418.281246 0.000208 BFGS: 35 10:42:13 -418.281246 0.000123 BFGS: 36 10:42:13 -418.281246 0.000078 BFGS: 37 10:42:13 -418.281246 0.000027 BFGS: 38 10:42:13 -418.281246 0.000019 BFGS: 39 10:42:13 -418.281246 0.000015 BFGS: 40 10:42:13 -418.281246 0.000010 BFGS: 41 10:42:13 -418.281246 0.000008 BFGS: 42 10:42:13 -418.281246 0.000005 BFGS: 43 10:42:14 -418.281246 0.000004 BFGS: 44 10:42:14 -418.281246 0.000003 BFGS: 45 10:42:14 -418.281246 0.000002 BFGS: 46 10:42:14 -418.281246 0.000001 BFGS: 47 10:42:14 -418.281246 0.000000 BFGS: 48 10:42:14 -418.281246 0.000000 BFGS: 49 10:42:14 -418.281246 0.000000 Minimization converged after 49 steps. Maximum force component: 6.3178798998901335e-09 eV/Angstrom Maximum stress component: 6.060641791834197e-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 4.24490373e-31 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 2.44543367e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093946e-02] [5.54457448e-17 6.22893483e-32 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 3.13753754e-31 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 4.70630631e-31 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 1.56876877e-31 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 5.16770889e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157880e-01] [0.00000000e+00 3.69122064e-31 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 1.75332980e-31 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 3.87578167e-31 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 5.47915563e-33 2.27033341e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 3.41437909e-31 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 1.19964671e-31 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 3.32209857e-31 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 5.25998941e-31 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 1.24578697e-31 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 4.98314786e-31 8.18157879e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 2.95297651e-31 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 4.61402580e-32 9.08851522e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 2.58385445e-31 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 4.15262322e-31 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 6.27507508e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.084677811828876, -2.4074013371611514e-18, -1.5249546215419145e-17], [-1.5423389059144383, 2.671409347534001, 1.5275439013779076e-17], [3.0767813944292877e-17, 2.3863319573774396e-16, 83.1147532617664]]) forces = [[-6.27783996e-30 -4.86905249e-29 -1.69586673e-11] [-6.27783996e-30 -4.86905249e-29 -1.69586673e-11] [-6.27783996e-30 -4.86905249e-29 -1.69586673e-11] [ 7.92422757e-28 6.14598019e-27 2.14061428e-09] [ 7.92422757e-28 6.14598019e-27 2.14061428e-09] [ 7.92422757e-28 6.14598019e-27 2.14061428e-09] [-1.52067378e-28 -1.17942485e-27 -4.10787800e-10] [-1.52067378e-28 -1.17942485e-27 -4.10787800e-10] [-1.52067378e-28 -1.17942485e-27 -4.10787800e-10] [ 1.63758094e-27 1.27009730e-26 4.42368561e-09] [ 1.63758094e-27 1.27009730e-26 4.42368561e-09] [ 1.63758094e-27 1.27009730e-26 4.42368561e-09] [-7.88818539e-28 -6.11802610e-27 -2.13087801e-09] [-7.88818539e-28 -6.11802610e-27 -2.13087801e-09] [-7.88818539e-28 -6.11802610e-27 -2.13087801e-09] [ 1.88651708e-27 1.46317057e-26 5.09615021e-09] [ 1.88651708e-27 1.46317057e-26 5.09615021e-09] [ 1.88651708e-27 1.46317057e-26 5.09615021e-09] [-1.45967161e-27 -1.13304442e-26 -3.94601107e-09] [-1.45967161e-27 -1.13304442e-26 -3.94601107e-09] [-1.45967161e-27 -1.13304442e-26 -3.94601107e-09] [ 1.43232805e-27 1.11090447e-26 3.86922491e-09] [ 1.43232805e-27 1.11090447e-26 3.86922491e-09] [ 1.43232805e-27 1.11090447e-26 3.86922491e-09] [-1.23139265e-27 -9.55060260e-27 -3.32642731e-09] [-1.23139265e-27 -9.55060260e-27 -3.32642731e-09] [-1.23139265e-27 -9.55060260e-27 -3.32642731e-09] [ 7.23713529e-28 5.61217235e-27 1.95473245e-09] [ 7.23612138e-28 5.61228943e-27 1.95473245e-09] [ 7.23612138e-28 5.61228943e-27 1.95473245e-09] [-4.36522178e-28 -3.38563807e-27 -1.17920087e-09] [-4.36522178e-28 -3.38563807e-27 -1.17920087e-09] [-4.36522178e-28 -3.38563807e-27 -1.17920087e-09] [-2.01674775e-27 -1.56417665e-26 -5.44794934e-09] [-2.01674775e-27 -1.56417665e-26 -5.44794934e-09] [-2.01674775e-27 -1.56417665e-26 -5.44794934e-09] [ 7.10675460e-28 5.51195338e-27 1.91978590e-09] [ 7.10675460e-28 5.51195338e-27 1.91978590e-09] [ 7.10675460e-28 5.51195338e-27 1.91978590e-09] [-1.23627844e-27 -9.58864214e-27 -3.33967119e-09] [-1.23629534e-27 -9.58862751e-27 -3.33967119e-09] [-1.23629534e-27 -9.58862751e-27 -3.33967119e-09] [ 7.88243917e-28 6.11356937e-27 2.12932575e-09] [ 7.88243917e-28 6.11356937e-27 2.12932575e-09] [ 7.88243917e-28 6.11356937e-27 2.12932575e-09] [-1.07619268e-27 -8.34688157e-27 -2.90717727e-09] [-1.07619268e-27 -8.34688157e-27 -2.90717727e-09] [-1.07619268e-27 -8.34688157e-27 -2.90717727e-09] [ 9.90158302e-28 7.67960442e-27 2.67476796e-09] [ 9.90158302e-28 7.67960442e-27 2.67476796e-09] [ 9.90090708e-28 7.67966296e-27 2.67476796e-09] [-1.82198912e-28 -1.41312310e-27 -4.92183736e-10] [-1.82198912e-28 -1.41312310e-27 -4.92183736e-10] [-1.82198912e-28 -1.41312310e-27 -4.92183736e-10] [-6.13447617e-28 -4.75786046e-27 -1.65713909e-09] [-6.13447617e-28 -4.75786046e-27 -1.65713909e-09] [-6.13447617e-28 -4.75786046e-27 -1.65713909e-09] [ 1.46834987e-27 1.13884276e-26 3.96653261e-09] [ 1.46834987e-27 1.13884276e-26 3.96653261e-09] [ 1.46834987e-27 1.13884276e-26 3.96653261e-09] [-2.33878278e-27 -1.81394495e-26 -6.31787990e-09] [-2.33878278e-27 -1.81394495e-26 -6.31787990e-09] [-2.33878278e-27 -1.81394495e-26 -6.31787990e-09] [ 1.10960826e-27 8.60605064e-27 2.99744457e-09] [ 1.10960826e-27 8.60605064e-27 2.99744457e-09] [ 1.10957446e-27 8.60605064e-27 2.99744457e-09]] stress = [ 4.16845961e-12 4.16845961e-12 6.06064179e-11 -6.25061652e-27 1.08030953e-26 2.84476934e-27] energy per atom = -6.337594632028316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0