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 15:51:33 -134.417826 11.517292 BFGS: 1 15:51:33 -136.193643 11.510580 BFGS: 2 15:51:33 -137.939261 11.509625 BFGS: 3 15:51:33 -139.673024 11.507727 BFGS: 4 15:51:33 -141.401194 11.501147 BFGS: 5 15:51:33 -143.125817 11.487909 BFGS: 6 15:51:33 -144.847413 11.466844 BFGS: 7 15:51:33 -146.565899 11.440284 BFGS: 8 15:51:33 -148.281185 11.401141 BFGS: 9 15:51:33 -149.992149 11.351878 BFGS: 10 15:51:33 -151.697906 11.291799 BFGS: 11 15:51:33 -153.397392 11.220169 BFGS: 12 15:51:33 -155.089363 11.136206 BFGS: 13 15:51:33 -156.773918 11.078024 BFGS: 14 15:51:33 -158.451667 10.967264 BFGS: 15 15:51:33 -160.117032 10.841409 BFGS: 16 15:51:34 -161.767968 10.699395 BFGS: 17 15:51:34 -163.402198 10.540071 BFGS: 18 15:51:34 -165.017200 10.362194 BFGS: 19 15:51:34 -166.610191 10.164419 BFGS: 20 15:51:34 -168.178112 9.945300 BFGS: 21 15:51:34 -169.717615 9.703280 BFGS: 22 15:51:34 -171.225048 9.436691 BFGS: 23 15:51:34 -172.696435 9.143743 BFGS: 24 15:51:34 -174.127468 8.822522 BFGS: 25 15:51:34 -175.513481 8.470988 BFGS: 26 15:51:34 -176.849437 8.086962 BFGS: 27 15:51:34 -178.129905 7.668128 BFGS: 28 15:51:34 -179.349043 7.212024 BFGS: 29 15:51:34 -180.500566 6.716037 BFGS: 30 15:51:34 -181.583213 6.229441 BFGS: 31 15:51:34 -182.586286 5.646113 BFGS: 32 15:51:34 -183.500209 5.014170 BFGS: 33 15:51:34 -184.317801 4.371998 BFGS: 34 15:51:34 -185.033011 3.633343 BFGS: 35 15:51:34 -185.632415 2.836075 BFGS: 36 15:51:34 -186.105795 1.976838 BFGS: 37 15:51:34 -186.443169 1.492860 BFGS: 38 15:51:34 -186.634000 1.208864 BFGS: 39 15:51:34 -186.680610 0.947601 BFGS: 40 15:51:34 -186.696950 0.805993 BFGS: 41 15:51:34 -186.751978 0.353523 BFGS: 42 15:51:34 -186.760942 0.108324 BFGS: 43 15:51:34 -186.761684 0.010564 BFGS: 44 15:51:34 -186.761702 0.002202 BFGS: 45 15:51:34 -186.761702 0.000112 BFGS: 46 15:51:34 -186.761702 0.000007 BFGS: 47 15:51:34 -186.761702 0.000000 BFGS: 48 15:51:34 -186.761702 0.000000 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