element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:59:35 -32.312005 7.039754 BFGS: 1 16:59:35 -33.333874 6.618001 BFGS: 2 16:59:35 -34.334749 6.193434 BFGS: 3 16:59:35 -35.302854 5.762912 BFGS: 4 16:59:36 -36.223462 5.326402 BFGS: 5 16:59:36 -37.079870 4.884633 BFGS: 6 16:59:36 -37.855877 4.439281 BFGS: 7 16:59:36 -38.538803 3.993082 BFGS: 8 16:59:36 -39.121969 3.549774 BFGS: 9 16:59:37 -39.605704 3.125035 BFGS: 10 16:59:37 -39.996641 2.728248 BFGS: 11 16:59:37 -40.303364 2.354380 BFGS: 12 16:59:37 -40.540088 2.004348 BFGS: 13 16:59:37 -40.721136 1.677728 BFGS: 14 16:59:37 -40.859167 1.373343 BFGS: 15 16:59:37 -40.964431 1.089687 BFGS: 16 16:59:37 -41.044716 0.825253 BFGS: 17 16:59:37 -41.105655 0.578787 BFGS: 18 16:59:37 -41.151183 0.375733 BFGS: 19 16:59:37 -41.184007 0.415484 BFGS: 20 16:59:38 -41.206043 0.412009 BFGS: 21 16:59:38 -41.215543 0.368324 BFGS: 22 16:59:38 -41.224389 0.281353 BFGS: 23 16:59:38 -41.227440 0.233335 BFGS: 24 16:59:38 -41.230130 0.193991 BFGS: 25 16:59:38 -41.234711 0.133849 BFGS: 26 16:59:38 -41.241333 0.150571 BFGS: 27 16:59:38 -41.246662 0.104918 BFGS: 28 16:59:38 -41.248789 0.028635 BFGS: 29 16:59:38 -41.248960 0.003148 BFGS: 30 16:59:38 -41.248962 0.002134 BFGS: 31 16:59:38 -41.248963 0.002218 BFGS: 32 16:59:38 -41.248963 0.002074 BFGS: 33 16:59:38 -41.248963 0.001871 BFGS: 34 16:59:38 -41.248964 0.001634 BFGS: 35 16:59:39 -41.248965 0.002303 BFGS: 36 16:59:39 -41.248967 0.002591 BFGS: 37 16:59:39 -41.248969 0.001866 BFGS: 38 16:59:39 -41.248969 0.000636 BFGS: 39 16:59:39 -41.248970 0.000087 BFGS: 40 16:59:39 -41.248970 0.000006 BFGS: 41 16:59:39 -41.248970 0.000001 BFGS: 42 16:59:40 -41.248970 0.000000 BFGS: 43 16:59:40 -41.248970 0.000000 Minimization converged after 43 steps. Maximum force component: 5.206491507890601e-09 eV/Angstrom Maximum stress component: 4.812777879335255e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.96351656e-01 1.00640416e-32] [6.55384377e-37 7.03648344e-01 2.01280832e-32] [0.00000000e+00 7.96351656e-01 5.00000000e-01] [3.76158192e-37 2.03648344e-01 5.00000000e-01] [5.00000000e-01 2.96351656e-01 5.00000000e-01] [5.00000000e-01 7.03648344e-01 5.00000000e-01] [5.00000000e-01 7.96351656e-01 1.00640416e-32] [5.00000000e-01 2.03648344e-01 0.00000000e+00] [2.11070700e-01 1.00000000e+00 4.68366770e-37] [7.88929300e-01 1.00000000e+00 0.00000000e+00] [2.11070700e-01 5.00000000e-01 5.00000000e-01] [7.88929300e-01 5.00000000e-01 5.00000000e-01] [7.11070700e-01 1.00000000e+00 5.00000000e-01] [2.88929300e-01 1.00000000e+00 5.00000000e-01] [7.11070700e-01 5.00000000e-01 0.00000000e+00] [2.88929300e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.7276747216585315, 4.67445330230554e-53, -2.7379754213892503e-37], [-3.759102825282879e-53, 9.825071953180204, 2.0571877796358076e-16], [2.469480481129731e-37, 1.0601067350322928e-16, 4.89900664181912]]) forces = [[-2.41971341e-63 6.32434371e-10 1.32420024e-26] [ 2.41971341e-63 -6.32434371e-10 -1.32420024e-26] [-2.41971341e-63 6.32434371e-10 1.32420024e-26] [ 2.41971341e-63 -6.32434371e-10 -1.32420024e-26] [-2.41971341e-63 6.32434371e-10 1.32420024e-26] [ 2.41971341e-63 -6.32434371e-10 -1.32420024e-26] [-2.41971341e-63 6.32434371e-10 1.32420024e-26] [ 2.41971331e-63 -6.32434371e-10 -1.32420042e-26] [-5.20649151e-09 -4.24910677e-62 2.48883648e-46] [ 5.20649151e-09 4.24910677e-62 -2.48883648e-46] [-5.20649151e-09 -4.24910677e-62 2.48883648e-46] [ 5.20649151e-09 4.24910677e-62 -2.48883648e-46] [-5.20649151e-09 -4.24910677e-62 2.48883648e-46] [ 5.20649151e-09 4.24910677e-62 -2.48883648e-46] [-5.20649151e-09 -4.24910677e-62 2.48883648e-46] [ 5.20649151e-09 4.24910677e-62 -2.48883648e-46]] stress = [-1.23523548e-10 -6.64516219e-11 -4.81277788e-10 -7.87432969e-26 -2.74545356e-35 -1.53662464e-51] energy per atom = -2.5780605977381996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0