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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 12:17:20 -423.099950 0.246272 BFGS: 1 12:17:20 -423.108415 0.215064 BFGS: 2 12:17:20 -423.113228 0.185916 BFGS: 3 12:17:20 -423.116279 0.181036 BFGS: 4 12:17:20 -423.126318 0.166581 BFGS: 5 12:17:20 -423.136345 0.184959 BFGS: 6 12:17:20 -423.148796 0.142586 BFGS: 7 12:17:20 -423.160845 0.122674 BFGS: 8 12:17:20 -423.172800 0.144127 BFGS: 9 12:17:21 -423.183063 0.125149 BFGS: 10 12:17:21 -423.186661 0.072305 BFGS: 11 12:17:21 -423.187690 0.038351 BFGS: 12 12:17:21 -423.187971 0.038444 BFGS: 13 12:17:21 -423.188254 0.032693 BFGS: 14 12:17:21 -423.188492 0.028149 BFGS: 15 12:17:21 -423.188616 0.013764 BFGS: 16 12:17:22 -423.188664 0.009110 BFGS: 17 12:17:22 -423.188694 0.008312 BFGS: 18 12:17:22 -423.188720 0.008010 BFGS: 19 12:17:22 -423.188735 0.007784 BFGS: 20 12:17:22 -423.188743 0.007682 BFGS: 21 12:17:22 -423.188750 0.007628 BFGS: 22 12:17:22 -423.188756 0.007559 BFGS: 23 12:17:22 -423.188763 0.007435 BFGS: 24 12:17:22 -423.188772 0.007206 BFGS: 25 12:17:22 -423.188788 0.007250 BFGS: 26 12:17:22 -423.188821 0.011906 BFGS: 27 12:17:22 -423.188878 0.015401 BFGS: 28 12:17:22 -423.188947 0.013609 BFGS: 29 12:17:22 -423.188986 0.006534 BFGS: 30 12:17:22 -423.188995 0.001784 BFGS: 31 12:17:22 -423.188996 0.000700 BFGS: 32 12:17:22 -423.188996 0.000918 BFGS: 33 12:17:22 -423.188997 0.001245 BFGS: 34 12:17:22 -423.188998 0.001381 BFGS: 35 12:17:22 -423.189000 0.001289 BFGS: 36 12:17:22 -423.189001 0.000736 BFGS: 37 12:17:22 -423.189001 0.000232 BFGS: 38 12:17:23 -423.189001 0.000132 BFGS: 39 12:17:23 -423.189001 0.000085 BFGS: 40 12:17:23 -423.189001 0.000048 BFGS: 41 12:17:23 -423.189001 0.000019 BFGS: 42 12:17:23 -423.189001 0.000008 BFGS: 43 12:17:23 -423.189001 0.000006 BFGS: 44 12:17:23 -423.189001 0.000005 BFGS: 45 12:17:23 -423.189001 0.000003 BFGS: 46 12:17:23 -423.189001 0.000002 BFGS: 47 12:17:23 -423.189001 0.000001 BFGS: 48 12:17:23 -423.189001 0.000001 BFGS: 49 12:17:23 -423.189001 0.000001 BFGS: 50 12:17:23 -423.189001 0.000001 BFGS: 51 12:17:24 -423.189001 0.000001 BFGS: 52 12:17:24 -423.189001 0.000000 BFGS: 53 12:17:24 -423.189001 0.000000 BFGS: 54 12:17:24 -423.189001 0.000000 BFGS: 55 12:17:24 -423.189001 0.000000 BFGS: 56 12:17:24 -423.189001 0.000000 BFGS: 57 12:17:24 -423.189001 0.000000 BFGS: 58 12:17:24 -423.189001 0.000000 BFGS: 59 12:17:24 -423.189001 0.000000 BFGS: 60 12:17:24 -423.189001 0.000000 BFGS: 61 12:17:24 -423.189001 0.000000 BFGS: 62 12:17:24 -423.189001 0.000000 BFGS: 63 12:17:24 -423.189001 0.000000 BFGS: 64 12:17:24 -423.189001 0.000000 BFGS: 65 12:17:24 -423.189001 0.000000 BFGS: 66 12:17:24 -423.189001 0.000000 BFGS: 67 12:17:25 -423.189001 0.000000 BFGS: 68 12:17:25 -423.189001 0.000000 Minimization converged after 68 steps. Maximum force component: 9.036196383741908e-09 eV/Angstrom Maximum stress component: 2.2930233847294334e-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 4.52420558e-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 2.95458324e-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 9.57931284e-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 3.23157542e-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 6.27848938e-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 1.40804357e-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 6.83247374e-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 4.43187486e-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 1.98511061e-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 4.43187486e-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 3.08730866e-32 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 4.52420558e-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 1.75428380e-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 4.80119776e-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 5.90916648e-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 1.33879553e-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 5.90916648e-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 3.46240223e-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 7.27104469e-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 2.72375642e-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 5.07818994e-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 5.90916648e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.083000337664717, -5.13912018696212e-18, -1.5549752426270015e-17], [-1.5415001688323589, 2.6699566122936473, 1.558011573805319e-17], [2.233852170303388e-17, 2.435005771319534e-16, 83.06955474821173]]) forces = [[ 1.36718229e-28 1.49029413e-27 5.08409759e-10] [ 1.36718229e-28 1.49029413e-27 5.08409759e-10] [ 1.36718229e-28 1.49029413e-27 5.08409759e-10] [-2.42995487e-27 -2.64876710e-26 -9.03619638e-09] [-2.42995487e-27 -2.64876710e-26 -9.03619638e-09] [-2.42981975e-27 -2.64877880e-26 -9.03619638e-09] [ 1.59883722e-27 1.74256476e-26 5.94479177e-09] [ 1.59863455e-27 1.74258816e-26 5.94479177e-09] [ 1.59863455e-27 1.74258816e-26 5.94479177e-09] [-1.78764668e-27 -1.94862044e-26 -6.64766523e-09] [-1.78764668e-27 -1.94862044e-26 -6.64766523e-09] [-1.78764668e-27 -1.94862044e-26 -6.64766523e-09] [ 1.55424394e-27 1.69520098e-26 5.78273252e-09] [ 1.55451417e-27 1.69517758e-26 5.78273252e-09] [ 1.55397372e-27 1.69517758e-26 5.78273252e-09] [-2.51607589e-28 -2.74264313e-27 -9.35645191e-10] [-2.51607589e-28 -2.74264313e-27 -9.35645191e-10] [-2.51607589e-28 -2.74264313e-27 -9.35645191e-10] [ 1.08044713e-28 1.17773908e-27 4.01782459e-10] [ 1.08044713e-28 1.17773908e-27 4.01782459e-10] [ 1.08044713e-28 1.17773908e-27 4.01782459e-10] [-4.88713085e-29 -5.36134323e-28 -1.82741082e-10] [-4.88713085e-29 -5.36134323e-28 -1.82741082e-10] [-4.89388657e-29 -5.35900298e-28 -1.82741082e-10] [ 1.33078841e-27 1.45062306e-26 4.94876081e-09] [ 1.33078841e-27 1.45062306e-26 4.94876081e-09] [ 1.33078841e-27 1.45062306e-26 4.94876081e-09] [ 7.93660134e-28 8.65127529e-27 2.95135886e-09] [ 7.93660134e-28 8.65127529e-27 2.95135886e-09] [ 7.93660134e-28 8.65127529e-27 2.95135886e-09] [-1.52190010e-28 -1.65894394e-27 -5.65944180e-10] [-1.52190010e-28 -1.65894394e-27 -5.65944180e-10] [-1.52190010e-28 -1.65894394e-27 -5.65944180e-10] [ 1.39985420e-27 1.52590807e-26 5.20559359e-09] [ 1.39985420e-27 1.52590807e-26 5.20559359e-09] [ 1.39987109e-27 1.52590807e-26 5.20559359e-09] [ 7.83667636e-28 8.54553193e-27 2.91520497e-09] [ 7.83667636e-28 8.54576595e-27 2.91520497e-09] [ 7.83667636e-28 8.54576595e-27 2.91520497e-09] [-9.27299357e-28 -1.01080068e-26 -3.44831882e-09] [-9.27299357e-28 -1.01080068e-26 -3.44831882e-09] [-9.27299357e-28 -1.01080068e-26 -3.44831882e-09] [ 1.34092607e-27 1.46167359e-26 4.98645939e-09] [ 1.34092607e-27 1.46167359e-26 4.98645939e-09] [ 1.34092607e-27 1.46167359e-26 4.98645939e-09] [-1.58747607e-27 -1.73042489e-26 -5.90329711e-09] [-1.58747607e-27 -1.73042489e-26 -5.90329711e-09] [-1.58720585e-27 -1.73044829e-26 -5.90329711e-09] [ 1.68092454e-27 1.83414918e-26 6.25683031e-09] [ 1.68146500e-27 1.83414918e-26 6.25683031e-09] [ 1.68092454e-27 1.83414918e-26 6.25683031e-09] [-1.33579174e-27 -1.45607692e-26 -4.96736652e-09] [-1.33579174e-27 -1.45607692e-26 -4.96736652e-09] [-1.33558906e-27 -1.45610032e-26 -4.96736652e-09] [-1.12963528e-28 -1.23135652e-27 -4.20073902e-10] [-1.12963528e-28 -1.23135652e-27 -4.20073902e-10] [-1.12963528e-28 -1.23135652e-27 -4.20073902e-10] [-1.42521883e-27 -1.55355673e-26 -5.29991621e-09] [-1.42521883e-27 -1.55355673e-26 -5.29991621e-09] [-1.42521883e-27 -1.55355673e-26 -5.29991621e-09] [-2.36741316e-29 -2.58059364e-28 -8.80362450e-11] [-2.36741316e-29 -2.58059364e-28 -8.80362450e-11] [-2.36741316e-29 -2.58059364e-28 -8.80362450e-11] [-6.46118618e-28 -7.05572074e-27 -2.40672045e-09] [-6.46118618e-28 -7.05572074e-27 -2.40672045e-09] [-6.46118618e-28 -7.05572074e-27 -2.40672045e-09]] stress = [-1.84040489e-13 -1.84040489e-13 2.29302338e-11 -1.71095510e-27 2.96399338e-27 -1.23077201e-29] energy per atom = -6.411954566869783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0