element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 15:37:42 -31.145996 10.205840 BFGS: 1 15:37:42 -32.594660 10.158528 BFGS: 2 15:37:42 -33.999718 9.937428 BFGS: 3 15:37:42 -35.355195 9.409718 BFGS: 4 15:37:42 -36.622362 8.560663 BFGS: 5 15:37:42 -37.754408 7.328853 BFGS: 6 15:37:42 -38.679862 5.620509 BFGS: 7 15:37:42 -39.311030 3.294387 BFGS: 8 15:37:42 -39.561171 0.226806 BFGS: 9 15:37:42 -39.561693 0.079905 BFGS: 10 15:37:42 -39.561900 0.167429 BFGS: 11 15:37:42 -39.563655 0.287834 BFGS: 12 15:37:42 -39.573325 0.406737 BFGS: 13 15:37:43 -39.609727 0.787003 BFGS: 14 15:37:43 -39.721657 1.439326 BFGS: 15 15:37:43 -39.898243 2.098885 BFGS: 16 15:37:43 -40.140688 2.786216 BFGS: 17 15:37:43 -40.452562 3.493616 BFGS: 18 15:37:43 -40.839005 4.288764 BFGS: 19 15:37:43 -41.300224 5.125388 BFGS: 20 15:37:43 -41.843366 6.036011 BFGS: 21 15:37:43 -42.477167 6.937032 BFGS: 22 15:37:43 -43.208070 7.885130 BFGS: 23 15:37:43 -44.040741 8.906986 BFGS: 24 15:37:43 -44.974363 9.801829 BFGS: 25 15:37:43 -46.013528 10.653191 BFGS: 26 15:37:43 -47.136707 11.120138 BFGS: 27 15:37:43 -48.323555 11.111058 BFGS: 28 15:37:43 -49.493786 9.985530 BFGS: 29 15:37:43 -50.539202 6.959617 BFGS: 30 15:37:43 -51.190609 1.785992 BFGS: 31 15:37:43 -51.222640 1.413765 BFGS: 32 15:37:43 -51.230704 0.136460 BFGS: 33 15:37:43 -51.230961 0.071971 BFGS: 34 15:37:43 -51.230988 0.002090 BFGS: 35 15:37:43 -51.230988 0.000022 BFGS: 36 15:37:43 -51.230988 0.000001 BFGS: 37 15:37:43 -51.230988 0.000000 BFGS: 38 15:37:43 -51.230988 0.000000 Minimization converged after 38 steps. Maximum force component: 1.6925211696028862e-10 eV/Angstrom Maximum stress component: 3.5606984823728786e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 1.00000000e+00] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 1.08357767e-13]] cellpar = Cell([[3.688273443836345, 2.963742800629332e-17, -4.165524250430268e-36], [-1.8441367219181726, 3.1941384984657915, -2.2096092941891577e-35], [1.4625250338467762e-35, 2.913106690712734e-35, 4.278311037198997]]) forces = [[ 1.93968982e-30 -3.35964132e-30 1.69252117e-10] [-4.12184086e-30 4.19955165e-31 1.69252117e-10] [-1.93968982e-30 3.35964132e-30 -1.69252117e-10] [ 4.12184086e-30 -4.19955165e-31 -1.69252117e-10]] stress = [ 9.12645420e-12 9.12645420e-12 -3.56069848e-11 3.60789884e-33 -2.08302137e-33 -1.49217821e-27] energy per atom = -12.807747079674106 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP4_194_f, while relaxed is A_hP2_191_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.