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 16:52:04 -32.312005 7.0398 BFGS: 1 16:52:04 -33.333874 6.6180 BFGS: 2 16:52:04 -34.334749 6.1934 BFGS: 3 16:52:04 -35.302854 5.7629 BFGS: 4 16:52:04 -36.223462 5.3264 BFGS: 5 16:52:04 -37.079870 4.8846 BFGS: 6 16:52:04 -37.855877 4.4393 BFGS: 7 16:52:04 -38.538803 3.9931 BFGS: 8 16:52:04 -39.121969 3.5498 BFGS: 9 16:52:05 -39.605704 3.1250 BFGS: 10 16:52:05 -39.996641 2.7282 BFGS: 11 16:52:05 -40.303364 2.3544 BFGS: 12 16:52:05 -40.540088 2.0043 BFGS: 13 16:52:05 -40.721136 1.6777 BFGS: 14 16:52:05 -40.859167 1.3733 BFGS: 15 16:52:05 -40.964431 1.0897 BFGS: 16 16:52:05 -41.044716 0.8253 BFGS: 17 16:52:05 -41.105655 0.5788 BFGS: 18 16:52:05 -41.151183 0.3757 BFGS: 19 16:52:05 -41.184007 0.4155 BFGS: 20 16:52:05 -41.206043 0.4120 BFGS: 21 16:52:05 -41.215543 0.3683 BFGS: 22 16:52:05 -41.224389 0.2814 BFGS: 23 16:52:05 -41.227440 0.2333 BFGS: 24 16:52:05 -41.230130 0.1940 BFGS: 25 16:52:05 -41.234711 0.1338 BFGS: 26 16:52:05 -41.241333 0.1506 BFGS: 27 16:52:05 -41.246662 0.1049 BFGS: 28 16:52:05 -41.248789 0.0286 BFGS: 29 16:52:05 -41.248960 0.0031 BFGS: 30 16:52:05 -41.248962 0.0021 BFGS: 31 16:52:05 -41.248963 0.0022 BFGS: 32 16:52:05 -41.248963 0.0021 BFGS: 33 16:52:05 -41.248963 0.0019 BFGS: 34 16:52:05 -41.248964 0.0016 BFGS: 35 16:52:05 -41.248965 0.0023 BFGS: 36 16:52:05 -41.248967 0.0026 BFGS: 37 16:52:05 -41.248969 0.0019 BFGS: 38 16:52:05 -41.248969 0.0006 BFGS: 39 16:52:05 -41.248970 0.0001 BFGS: 40 16:52:05 -41.248970 0.0000 BFGS: 41 16:52:05 -41.248970 0.0000 BFGS: 42 16:52:05 -41.248970 0.0000 BFGS: 43 16:52:05 -41.248970 0.0000 Minimization converged after 43 steps. Maximum force component: 5.2064841700102965e-09 eV/Angstrom Maximum stress component: 4.812777554401839e-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 = [[3.41482037e-36 2.96351656e-01 0.00000000e+00] [0.00000000e+00 7.03648344e-01 0.00000000e+00] [2.89264569e-36 7.96351656e-01 5.00000000e-01] [0.00000000e+00 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 0.00000000e+00] [5.00000000e-01 2.03648344e-01 0.00000000e+00] [2.11070700e-01 1.00000000e+00 7.34619397e-38] [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, 1.2217726697197256e-53, -2.970880766614053e-37], [-3.3888761309436027e-53, 9.825071953180204, 1.2481242309451273e-16], [-5.53588801637724e-37, 6.499506451389384e-17, 4.89900664181912]]) forces = [[-2.18139905e-63 6.32434090e-10 8.03409738e-27] [ 4.41244010e-33 -6.32434090e-10 -8.03409832e-27] [-2.18139916e-63 6.32434090e-10 8.03409832e-27] [ 8.82488021e-33 -6.32434090e-10 -8.03409832e-27] [-2.18139873e-63 6.32434090e-10 8.03409455e-27] [ 2.18139916e-63 -6.32434090e-10 -8.03409832e-27] [-2.18139873e-63 6.32434090e-10 8.03409455e-27] [ 2.18139935e-63 -6.32434090e-10 -8.03409997e-27] [-5.20648417e-09 -1.11059730e-62 2.70054506e-46] [ 5.20648417e-09 -5.00703764e-50 -3.77405744e-33] [-5.20648417e-09 -1.11059730e-62 2.70054506e-46] [ 5.20648417e-09 1.11059730e-62 -2.70054506e-46] [-5.20648417e-09 -1.11059730e-62 2.70054506e-46] [ 5.20648417e-09 1.11059730e-62 -2.70054506e-46] [-5.20648417e-09 -1.11059730e-62 2.70054506e-46] [ 5.20648417e-09 2.50351882e-50 1.88702872e-33]] stress = [-1.23523512e-10 -6.64515989e-11 -4.81277755e-10 -7.57572227e-88 -2.19636285e-34 2.48376274e-64] energy per atom = -2.578060597738198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0