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_MEAM_Wagner_2007_SiC__SM_264944083668_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 -424.451179 0.457438 BFGS: 1 13:18:46 -424.460992 0.248090 BFGS: 2 13:18:47 -424.470952 0.196082 BFGS: 3 13:18:47 -424.473246 0.201619 BFGS: 4 13:18:47 -424.479046 0.202593 BFGS: 5 13:18:47 -424.483703 0.188472 BFGS: 6 13:18:47 -424.495489 0.152500 BFGS: 7 13:18:47 -424.507332 0.198442 BFGS: 8 13:18:48 -424.519373 0.182606 BFGS: 9 13:18:48 -424.530477 0.148519 BFGS: 10 13:18:48 -424.538567 0.093623 BFGS: 11 13:18:48 -424.541492 0.081696 BFGS: 12 13:18:49 -424.542579 0.061993 BFGS: 13 13:18:49 -424.543955 0.045002 BFGS: 14 13:18:50 -424.544424 0.037101 BFGS: 15 13:18:50 -424.544664 0.021204 BFGS: 16 13:18:50 -424.544777 0.019618 BFGS: 17 13:18:51 -424.544852 0.010528 BFGS: 18 13:18:51 -424.544886 0.005814 BFGS: 19 13:18:52 -424.544894 0.006502 BFGS: 20 13:18:52 -424.544896 0.007034 BFGS: 21 13:18:53 -424.544900 0.007454 BFGS: 22 13:18:53 -424.544910 0.007855 BFGS: 23 13:18:53 -424.544931 0.007543 BFGS: 24 13:18:53 -424.544960 0.007303 BFGS: 25 13:18:53 -424.544981 0.005468 BFGS: 26 13:18:54 -424.544987 0.001790 BFGS: 27 13:18:54 -424.544988 0.001136 BFGS: 28 13:18:55 -424.544989 0.001535 BFGS: 29 13:18:55 -424.544991 0.002087 BFGS: 30 13:18:55 -424.544994 0.002951 BFGS: 31 13:18:56 -424.544998 0.002151 BFGS: 32 13:18:56 -424.545000 0.001272 BFGS: 33 13:18:56 -424.545000 0.000393 BFGS: 34 13:18:57 -424.545000 0.000127 BFGS: 35 13:18:57 -424.545000 0.000078 BFGS: 36 13:18:57 -424.545000 0.000050 BFGS: 37 13:18:57 -424.545000 0.000046 BFGS: 38 13:18:58 -424.545000 0.000037 BFGS: 39 13:18:58 -424.545000 0.000025 BFGS: 40 13:18:58 -424.545000 0.000012 BFGS: 41 13:18:58 -424.545000 0.000008 BFGS: 42 13:18:58 -424.545000 0.000005 BFGS: 43 13:18:58 -424.545000 0.000002 BFGS: 44 13:18:59 -424.545000 0.000001 BFGS: 45 13:18:59 -424.545000 0.000000 BFGS: 46 13:18:59 -424.545000 0.000000 BFGS: 47 13:18:59 -424.545000 0.000000 BFGS: 48 13:18:59 -424.545000 0.000000 Minimization converged after 48 steps. Maximum force component: 4.7498603568859226e-09 eV/Angstrom Maximum stress component: 8.301968478651189e-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 4.43221392e-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 2.67779591e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 8.77209005e-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 2.58545812e-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 6.00195635e-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 1.45432019e-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 5.72494298e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 3.69351160e-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 1.98526249e-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 4.89390287e-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 0.00000000e+00 2.27033341e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 4.80156508e-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 1.66208022e-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 3.13948486e-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 6.18663193e-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 1.38506685e-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 4.80156508e-31 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 3.32416044e-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 4.84773398e-32 9.08851523e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 2.44695144e-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 4.61688950e-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 4.98624066e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0827644885059726, -6.630023587430059e-19, -1.56173330902404e-17], [-1.5413822442529868, 2.669752360930714, 1.5648336173937434e-17], [2.0597856103196155e-17, 2.445053386349296e-16, 83.06319993344329]]) forces = [[-7.14771733e-28 -8.48464538e-27 -2.88239839e-09] [-7.14771733e-28 -8.48464538e-27 -2.88239839e-09] [-7.14771733e-28 -8.48464538e-27 -2.88239839e-09] [-8.86632617e-28 -1.05247074e-26 -3.57544698e-09] [-8.86632617e-28 -1.05247074e-26 -3.57544698e-09] [-8.86632617e-28 -1.05247074e-26 -3.57544698e-09] [-6.59027309e-28 -7.82293528e-27 -2.65760266e-09] [-6.59027309e-28 -7.82293528e-27 -2.65760266e-09] [-6.59027309e-28 -7.82293528e-27 -2.65760266e-09] [-3.27157533e-28 -3.88349948e-27 -1.31930000e-09] [-3.27157533e-28 -3.88349948e-27 -1.31930000e-09] [-3.27157533e-28 -3.88349948e-27 -1.31930000e-09] [ 1.06748140e-28 1.26714595e-27 4.30474027e-10] [ 1.06748140e-28 1.26714595e-27 4.30474027e-10] [ 1.06748140e-28 1.26714595e-27 4.30474027e-10] [ 3.31826111e-28 3.93891749e-27 1.33812657e-09] [ 3.31826111e-28 3.93891749e-27 1.33812657e-09] [ 3.31826111e-28 3.93891749e-27 1.33812657e-09] [ 1.17840185e-27 1.39807817e-26 4.74986036e-09] [ 1.17813165e-27 1.39812497e-26 4.74986036e-09] [ 1.17799654e-27 1.39816007e-26 4.74986036e-09] [ 7.81304272e-28 9.26064903e-27 3.14633986e-09] [ 7.81844688e-28 9.26064903e-27 3.14633986e-09] [ 7.81304272e-28 9.26064903e-27 3.14633986e-09] [ 7.80637524e-28 9.25273445e-27 3.14365112e-09] [ 7.80637524e-28 9.25273445e-27 3.14365112e-09] [ 7.81177940e-28 9.25273445e-27 3.14365112e-09] [-4.26430704e-29 -5.06191436e-28 -1.71963036e-10] [-4.26430704e-29 -5.06191436e-28 -1.71963036e-10] [-4.26430704e-29 -5.06191436e-28 -1.71963036e-10] [ 4.82221325e-28 5.72417284e-27 1.94461240e-09] [ 4.82221325e-28 5.72417284e-27 1.94461240e-09] [ 4.82221325e-28 5.72417284e-27 1.94461240e-09] [-5.33615523e-29 -6.33424389e-28 -2.15186535e-10] [-5.33615523e-29 -6.33424389e-28 -2.15186535e-10] [-5.33615523e-29 -6.33424389e-28 -2.15186535e-10] [ 8.17544122e-28 9.69083151e-27 3.29248118e-09] [ 8.17544122e-28 9.69083151e-27 3.29248118e-09] [ 8.17003706e-28 9.69083151e-27 3.29248118e-09] [ 3.09591938e-28 3.67498837e-27 1.24846474e-09] [ 3.09591938e-28 3.67498837e-27 1.24846474e-09] [ 3.09591938e-28 3.67498837e-27 1.24846474e-09] [ 8.42843996e-28 1.00049178e-26 3.39886438e-09] [ 8.42843996e-28 1.00049178e-26 3.39886438e-09] [ 8.42843996e-28 1.00049178e-26 3.39886438e-09] [-1.30298024e-28 -1.54669313e-27 -5.25441616e-10] [-1.30298024e-28 -1.54669313e-27 -5.25441616e-10] [-1.30298024e-28 -1.54669313e-27 -5.25441616e-10] [-9.80332427e-29 -1.16369641e-27 -3.95330213e-10] [-9.80332427e-29 -1.16369641e-27 -3.95330213e-10] [-9.80332427e-29 -1.16369641e-27 -3.95330213e-10] [-6.98140155e-28 -8.27345549e-27 -2.81097109e-09] [-6.98680571e-28 -8.27345549e-27 -2.81097109e-09] [-6.98140155e-28 -8.27345549e-27 -2.81097109e-09] [-6.38441533e-28 -7.57857334e-27 -2.57458817e-09] [-6.38441533e-28 -7.57857334e-27 -2.57458817e-09] [-6.38441533e-28 -7.57857334e-27 -2.57458817e-09] [-1.07499112e-27 -1.27330713e-26 -4.32630694e-09] [-1.07499112e-27 -1.27330713e-26 -4.32630694e-09] [-1.07499112e-27 -1.27330713e-26 -4.32630694e-09] [-6.10059610e-28 -7.24166781e-27 -2.46013484e-09] [-6.10059610e-28 -7.24166781e-27 -2.46013484e-09] [-6.10059610e-28 -7.24166781e-27 -2.46013484e-09] [ 3.00816973e-28 3.59835772e-27 1.22179585e-09] [ 3.00816973e-28 3.59835772e-27 1.22179585e-09] [ 3.00816973e-28 3.59835772e-27 1.22179585e-09]] stress = [-3.75295463e-11 -3.75295463e-11 -8.30196848e-11 5.82133421e-27 -9.88052680e-27 1.26633212e-26] energy per atom = -6.432499999995334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0