element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] 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', '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'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 15:35:15 -243.602286 0.2575 BFGS: 1 15:35:15 -243.608336 0.2197 BFGS: 2 15:35:15 -243.612353 0.1806 BFGS: 3 15:35:16 -243.615381 0.1757 BFGS: 4 15:35:16 -243.624775 0.1953 BFGS: 5 15:35:16 -243.634459 0.2232 BFGS: 6 15:35:16 -243.644092 0.1571 BFGS: 7 15:35:16 -243.649690 0.0942 BFGS: 8 15:35:16 -243.652631 0.0859 BFGS: 9 15:35:16 -243.653696 0.0414 BFGS: 10 15:35:16 -243.653945 0.0206 BFGS: 11 15:35:16 -243.653983 0.0104 BFGS: 12 15:35:16 -243.653996 0.0096 BFGS: 13 15:35:17 -243.654013 0.0091 BFGS: 14 15:35:17 -243.654029 0.0092 BFGS: 15 15:35:17 -243.654042 0.0094 BFGS: 16 15:35:17 -243.654054 0.0096 BFGS: 17 15:35:18 -243.654070 0.0093 BFGS: 18 15:35:18 -243.654089 0.0085 BFGS: 19 15:35:18 -243.654109 0.0123 BFGS: 20 15:35:18 -243.654130 0.0122 BFGS: 21 15:35:18 -243.654156 0.0146 BFGS: 22 15:35:18 -243.654192 0.0156 BFGS: 23 15:35:18 -243.654230 0.0131 BFGS: 24 15:35:19 -243.654253 0.0089 BFGS: 25 15:35:19 -243.654261 0.0044 BFGS: 26 15:35:19 -243.654264 0.0036 BFGS: 27 15:35:19 -243.654267 0.0036 BFGS: 28 15:35:19 -243.654269 0.0032 BFGS: 29 15:35:19 -243.654271 0.0021 BFGS: 30 15:35:19 -243.654272 0.0023 BFGS: 31 15:35:19 -243.654273 0.0017 BFGS: 32 15:35:19 -243.654273 0.0011 BFGS: 33 15:35:19 -243.654273 0.0007 BFGS: 34 15:35:19 -243.654273 0.0005 BFGS: 35 15:35:19 -243.654273 0.0004 BFGS: 36 15:35:20 -243.654273 0.0002 BFGS: 37 15:35:20 -243.654274 0.0002 BFGS: 38 15:35:20 -243.654274 0.0002 BFGS: 39 15:35:20 -243.654274 0.0002 BFGS: 40 15:35:20 -243.654274 0.0002 BFGS: 41 15:35:20 -243.654274 0.0002 BFGS: 42 15:35:20 -243.654274 0.0001 BFGS: 43 15:35:20 -243.654274 0.0001 BFGS: 44 15:35:20 -243.654274 0.0001 BFGS: 45 15:35:20 -243.654274 0.0001 BFGS: 46 15:35:20 -243.654274 0.0000 BFGS: 47 15:35:20 -243.654274 0.0000 BFGS: 48 15:35:20 -243.654274 0.0000 BFGS: 49 15:35:20 -243.654274 0.0000 BFGS: 50 15:35:20 -243.654274 0.0000 BFGS: 51 15:35:20 -243.654274 0.0000 BFGS: 52 15:35:20 -243.654274 0.0000 BFGS: 53 15:35:20 -243.654274 0.0000 BFGS: 54 15:35:20 -243.654274 0.0000 BFGS: 55 15:35:20 -243.654274 0.0000 BFGS: 56 15:35:20 -243.654274 0.0000 BFGS: 57 15:35:20 -243.654274 0.0000 BFGS: 58 15:35:20 -243.654274 0.0000 BFGS: 59 15:35:21 -243.654274 0.0000 BFGS: 60 15:35:21 -243.654274 0.0000 BFGS: 61 15:35:21 -243.654274 0.0000 BFGS: 62 15:35:21 -243.654274 0.0000 BFGS: 63 15:35:21 -243.654274 0.0000 BFGS: 64 15:35:21 -243.654274 0.0000 BFGS: 65 15:35:21 -243.654274 0.0000 BFGS: 66 15:35:21 -243.654274 0.0000 BFGS: 67 15:35:21 -243.654274 0.0000 BFGS: 68 15:35:21 -243.654274 0.0000 BFGS: 69 15:35:21 -243.654274 0.0000 BFGS: 70 15:35:21 -243.654274 0.0000 BFGS: 71 15:35:21 -243.654274 0.0000 BFGS: 72 15:35:21 -243.654274 0.0000 BFGS: 73 15:35:21 -243.654274 0.0000 BFGS: 74 15:35:21 -243.654274 0.0000 BFGS: 75 15:35:21 -243.654274 0.0000 BFGS: 76 15:35:21 -243.654274 0.0000 BFGS: 77 15:35:21 -243.654274 0.0000 BFGS: 78 15:35:21 -243.654274 0.0000 BFGS: 79 15:35:21 -243.654274 0.0000 BFGS: 80 15:35:21 -243.654274 0.0000 BFGS: 81 15:35:21 -243.654274 0.0000 BFGS: 82 15:35:21 -243.654274 0.0000 BFGS: 83 15:35:21 -243.654274 0.0000 Minimization converged after 83 steps. Maximum force component: 9.845708248690244e-09 eV/Angstrom Maximum stress component: 1.7482604800532142e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.45313045e-37 3.94763159e-02] [7.31520503e-36 0.00000000e+00 1.44739474e-01] [1.46954582e-36 1.46520928e-35 2.50002632e-01] [5.19325976e-36 3.38125218e-35 4.60528947e-01] [0.00000000e+00 2.25416812e-35 6.18423684e-01] [1.02246775e-35 3.60666899e-35 9.34213158e-01] [7.97050941e-36 3.15583537e-35 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265790e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634211e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [0.00000000e+00 0.00000000e+00 2.10528947e-01] [5.85650057e-36 0.00000000e+00 8.94739474e-01] [0.00000000e+00 0.00000000e+00 4.21055263e-01] [6.99442599e-36 3.15583537e-35 7.89476316e-01] [0.00000000e+00 0.00000000e+00 1.05265789e-01] [3.46217317e-36 2.25416812e-35 2.63166791e-06] [4.13625534e-36 1.80333450e-35 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.083000337696496, 8.618873223750053e-19, 2.0208172125209167e-21], [-1.541500168848248, 2.6699566123211698, 4.0416344250418334e-21], [3.1352308651155054e-20, 9.050631919730311e-20, 47.82792545985242]]) forces = [[-4.54573703e-30 -1.31224125e-29 -6.93451874e-09] [ 5.02925098e-30 1.45181970e-29 7.67211894e-09] [-3.45271757e-30 -9.96713709e-30 -5.26711830e-09] [-1.75174073e-30 -5.05683991e-30 -2.67227929e-09] [ 4.60013485e-30 1.32794455e-29 7.01750258e-09] [ 1.51877442e-30 4.38432411e-30 2.31688935e-09] [ 3.26803052e-30 9.43399151e-30 4.98537833e-09] [ 4.70118200e-31 1.35711435e-30 7.17164994e-10] [-5.54231587e-30 -1.59992878e-29 -8.45479908e-09] [-4.53562617e-30 -1.30932250e-29 -6.91909463e-09] [ 1.95701571e-30 5.64941773e-30 2.98542613e-09] [ 2.16198706e-30 6.24111906e-30 3.29810979e-09] [ 1.24491143e-30 3.59374974e-30 1.89911153e-09] [ 6.44587902e-30 1.86076499e-29 9.83318404e-09] [-5.23178399e-30 -1.51028595e-29 -7.98108291e-09] [-2.89315414e-30 -8.35181662e-30 -4.41350467e-09] [ 1.72796921e-30 4.98821744e-30 2.63601585e-09] [-2.05366796e-30 -5.92842875e-30 -3.13286908e-09] [ 2.00605273e-30 5.79097541e-30 3.06023207e-09] [-2.71411115e-30 -7.83496402e-30 -4.14037471e-09] [ 3.46709436e-30 1.00086393e-29 5.28905009e-09] [-7.85717158e-31 -2.26817006e-30 -1.19861099e-09] [ 9.25412752e-31 2.67143651e-30 1.41171652e-09] [ 4.78373518e-30 1.38094540e-29 7.29758476e-09] [-5.97770573e-30 -1.72561501e-29 -9.11898601e-09] [ 4.39390736e-30 1.26841180e-29 6.70290268e-09] [ 2.28451818e-30 6.59483594e-30 3.48503093e-09] [-3.94014842e-30 -1.13742287e-29 -6.01069372e-09] [ 4.41383534e-31 1.27416451e-30 6.73330280e-10] [-5.79476738e-30 -1.67280525e-29 -8.83991369e-09] [ 1.10522340e-30 3.19050515e-30 1.68601755e-09] [ 2.84426908e-30 8.21069761e-30 4.33893055e-09] [-3.01109678e-30 -8.69228768e-30 -4.59342608e-09] [ 2.39255898e-30 6.90672285e-30 3.64984709e-09] [-3.39271441e-30 -9.79392289e-30 -5.17558352e-09] [ 1.90611151e-31 5.50246995e-31 2.90777180e-10] [-4.90062122e-30 -1.11045508e-29 -6.23919316e-09] [ 6.45408892e-30 1.86313499e-29 9.84570825e-09]] stress = [ 5.32671969e-13 5.32671969e-13 -1.74826048e-12 2.53365932e-28 8.77685335e-29 8.79229098e-29] energy per atom = -6.411954566869772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0