element(s): ['Li'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3176'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.3176, 0, 0], [0, 4.3176, 0], [0, 0, 4.3176]] ========================================= Step Time Energy fmax BFGS: 0 15:22:19 -17.370628 7.290165 BFGS: 1 15:22:20 -18.498638 7.737074 BFGS: 2 15:22:20 -19.689824 8.144008 BFGS: 3 15:22:20 -20.941152 8.537052 BFGS: 4 15:22:20 -22.249586 8.902883 BFGS: 5 15:22:20 -23.612166 9.251296 BFGS: 6 15:22:20 -25.020034 9.506631 BFGS: 7 15:22:20 -26.459239 9.663317 BFGS: 8 15:22:20 -27.912428 9.708784 BFGS: 9 15:22:20 -29.358750 9.538609 BFGS: 10 15:22:20 -30.761111 9.109774 BFGS: 11 15:22:20 -32.074407 8.362403 BFGS: 12 15:22:20 -33.242772 7.127603 BFGS: 13 15:22:20 -34.182216 5.281878 BFGS: 14 15:22:20 -34.791259 2.722968 BFGS: 15 15:22:20 -34.937402 0.975271 BFGS: 16 15:22:20 -34.954023 0.119510 BFGS: 17 15:22:20 -34.954291 0.004454 BFGS: 18 15:22:20 -34.954291 0.000021 BFGS: 19 15:22:20 -34.954291 0.000000 Minimization converged after 19 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.8664935168981014e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.77383799e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.18814087e-34]] cellpar = Cell([[3.5206690248787904, -5.772038559781383e-33, -8.14777746845415e-34], [-6.218542290576504e-33, 3.52066902487879, -1.2372292416140657e-17], [2.8074582073338046e-34, -1.2372292416140659e-17, 3.5206690248787904]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.86649352e-10 2.86649352e-10 2.86649352e-10 9.03393120e-28 -1.65736747e-34 1.74688365e-51] energy per atom = -8.738572831054695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0