element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:38:33 -134.417826 11.5173 BFGS: 1 17:38:33 -136.193643 11.5106 BFGS: 2 17:38:33 -137.939261 11.5096 BFGS: 3 17:38:33 -139.673024 11.5077 BFGS: 4 17:38:33 -141.401194 11.5011 BFGS: 5 17:38:33 -143.125817 11.4879 BFGS: 6 17:38:33 -144.847413 11.4668 BFGS: 7 17:38:33 -146.565899 11.4403 BFGS: 8 17:38:33 -148.281185 11.4011 BFGS: 9 17:38:33 -149.992149 11.3519 BFGS: 10 17:38:33 -151.697906 11.2918 BFGS: 11 17:38:33 -153.397392 11.2202 BFGS: 12 17:38:33 -155.089363 11.1362 BFGS: 13 17:38:33 -156.773918 11.0780 BFGS: 14 17:38:33 -158.451667 10.9673 BFGS: 15 17:38:33 -160.117032 10.8414 BFGS: 16 17:38:33 -161.767968 10.6994 BFGS: 17 17:38:33 -163.402198 10.5401 BFGS: 18 17:38:33 -165.017200 10.3622 BFGS: 19 17:38:33 -166.610191 10.1644 BFGS: 20 17:38:34 -168.178112 9.9453 BFGS: 21 17:38:34 -169.717615 9.7033 BFGS: 22 17:38:34 -171.225048 9.4367 BFGS: 23 17:38:34 -172.696435 9.1437 BFGS: 24 17:38:34 -174.127468 8.8225 BFGS: 25 17:38:34 -175.513481 8.4710 BFGS: 26 17:38:34 -176.849437 8.0870 BFGS: 27 17:38:34 -178.129905 7.6681 BFGS: 28 17:38:34 -179.349043 7.2120 BFGS: 29 17:38:34 -180.500566 6.7160 BFGS: 30 17:38:34 -181.583213 6.2294 BFGS: 31 17:38:34 -182.586286 5.6461 BFGS: 32 17:38:34 -183.500209 5.0142 BFGS: 33 17:38:34 -184.317801 4.3720 BFGS: 34 17:38:34 -185.033011 3.6333 BFGS: 35 17:38:34 -185.632415 2.8361 BFGS: 36 17:38:34 -186.105795 1.9768 BFGS: 37 17:38:34 -186.443169 1.4929 BFGS: 38 17:38:34 -186.634000 1.2089 BFGS: 39 17:38:34 -186.680610 0.9476 BFGS: 40 17:38:34 -186.696950 0.8060 BFGS: 41 17:38:34 -186.751978 0.3535 BFGS: 42 17:38:34 -186.760942 0.1083 BFGS: 43 17:38:34 -186.761684 0.0106 BFGS: 44 17:38:34 -186.761702 0.0022 BFGS: 45 17:38:34 -186.761702 0.0001 BFGS: 46 17:38:34 -186.761702 0.0000 BFGS: 47 17:38:34 -186.761702 0.0000 BFGS: 48 17:38:34 -186.761702 0.0000 Minimization converged after 48 steps. Maximum force component: 5.480038569217719e-10 eV/Angstrom Maximum stress component: 1.0054948316696119e-11 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 = [[0.10767497 0.10767497 0.10767497] [0.39232503 0.89232503 0.60767497] [0.89232503 0.60767497 0.39232503] [0.60767497 0.39232503 0.89232503] [0.60767497 0.60767497 0.60767497] [0.89232503 0.39232503 0.10767497] [0.39232503 0.10767497 0.89232503] [0.10767497 0.89232503 0.39232503] [0.89232503 0.89232503 0.89232503] [0.60767497 0.10767497 0.39232503] [0.10767497 0.39232503 0.60767497] [0.39232503 0.60767497 0.10767497] [0.39232503 0.39232503 0.39232503] [0.10767497 0.60767497 0.89232503] [0.60767497 0.89232503 0.10767497] [0.89232503 0.10767497 0.60767497]] cellpar = Cell([[5.859967311627888, -1.639654050040711e-36, 0.0], [6.783465227655086e-36, 5.859967311627888, 0.0], [0.0, 0.0, 5.859967311627888]]) forces = [[ 5.48003857e-10 5.48003857e-10 5.48003857e-10] [-5.48003857e-10 -5.48003857e-10 5.48003857e-10] [-5.48003857e-10 5.48003857e-10 -5.48003857e-10] [ 5.48003857e-10 -5.48003857e-10 -5.48003857e-10] [ 5.48003857e-10 5.48003857e-10 5.48003857e-10] [-5.48003857e-10 -5.48003857e-10 5.48003857e-10] [-5.48003857e-10 5.48003857e-10 -5.48003857e-10] [ 5.48003857e-10 -5.48003857e-10 -5.48003857e-10] [-5.48003857e-10 -5.48003857e-10 -5.48003857e-10] [ 5.48003857e-10 5.48003857e-10 -5.48003857e-10] [ 5.48003857e-10 -5.48003857e-10 5.48003857e-10] [-5.48003857e-10 5.48003857e-10 5.48003857e-10] [-5.48003857e-10 -5.48003857e-10 -5.48003857e-10] [ 5.48003857e-10 5.48003857e-10 -5.48003857e-10] [ 5.48003857e-10 -5.48003857e-10 5.48003857e-10] [-5.48003857e-10 5.48003857e-10 5.48003857e-10]] stress = [ 1.00549483e-11 1.00549483e-11 1.00549483e-11 0.00000000e+00 0.00000000e+00 -4.30736147e-33] energy per atom = -11.67260640330385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0