element(s): ['Li'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0652442', '7.313745', '0.77781729'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.77781729]] spacegroup = 166 cell = [[3.0652, 0, 0], [-1.5326, 2.6545410676801, 0], [0, 0, 22.4184]] ========================================= Step Time Energy fmax BFGS: 0 13:44:07 -38.620332 7.263112 BFGS: 1 13:44:07 -39.715939 7.444201 BFGS: 2 13:44:07 -40.840665 7.630644 BFGS: 3 13:44:07 -41.997028 7.811996 BFGS: 4 13:44:07 -43.180576 7.992074 BFGS: 5 13:44:07 -44.391056 8.170012 BFGS: 6 13:44:07 -45.628076 8.344825 BFGS: 7 13:44:07 -46.891085 8.515394 BFGS: 8 13:44:07 -48.180731 8.700877 BFGS: 9 13:44:07 -49.495475 8.864592 BFGS: 10 13:44:07 -50.833485 9.020359 BFGS: 11 13:44:07 -52.194236 9.185035 BFGS: 12 13:44:07 -53.574321 9.319961 BFGS: 13 13:44:07 -54.972716 9.449329 BFGS: 14 13:44:07 -56.390635 9.554268 BFGS: 15 13:44:07 -57.821590 9.639811 BFGS: 16 13:44:07 -59.262381 9.702719 BFGS: 17 13:44:07 -60.709453 9.739367 BFGS: 18 13:44:07 -62.158163 9.745862 BFGS: 19 13:44:07 -63.607155 9.739702 BFGS: 20 13:44:07 -65.045706 9.671944 BFGS: 21 13:44:07 -66.469253 9.563430 BFGS: 22 13:44:07 -67.871575 9.397898 BFGS: 23 13:44:07 -69.243263 9.173524 BFGS: 24 13:44:07 -70.578298 8.892231 BFGS: 25 13:44:07 -71.862344 8.523413 BFGS: 26 13:44:07 -73.086061 8.085324 BFGS: 27 13:44:07 -74.234878 7.532060 BFGS: 28 13:44:07 -75.294837 6.879091 BFGS: 29 13:44:07 -76.249347 6.088961 BFGS: 30 13:44:07 -77.077390 5.156530 BFGS: 31 13:44:07 -77.757207 4.063231 BFGS: 32 13:44:07 -78.268003 2.841560 BFGS: 33 13:44:07 -78.579786 1.365025 BFGS: 34 13:44:07 -78.661850 0.213846 BFGS: 35 13:44:07 -78.663557 0.025031 BFGS: 36 13:44:07 -78.663566 0.010245 BFGS: 37 13:44:07 -78.663569 0.004597 BFGS: 38 13:44:07 -78.663570 0.001503 BFGS: 39 13:44:07 -78.663570 0.000267 BFGS: 40 13:44:08 -78.663570 0.000021 BFGS: 41 13:44:08 -78.663570 0.000001 BFGS: 42 13:44:08 -78.663570 0.000000 BFGS: 43 13:44:08 -78.663570 0.000000 Minimization converged after 43 steps. Maximum force component: 3.57355364429034e-12 eV/Angstrom Maximum stress component: 1.9000465531540458e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[2.09622828e-32 0.00000000e+00 3.81732273e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.12690939e-16 0.00000000e+00 7.77777138e-01] [3.21900509e-17 0.00000000e+00 2.22222862e-01] [6.66666667e-01 3.33333333e-01 1.11110472e-01] [6.66666667e-01 3.33333333e-01 5.55556195e-01] [3.33333333e-01 6.66666667e-01 4.44443805e-01] [3.33333333e-01 6.66666667e-01 8.88889528e-01]] cellpar = Cell([[2.4897028820159743, -2.1897463431292847e-16, -7.027049238601711e-17], [-1.2448514410079876, 2.1561459437011705, -3.4410706370244305e-15], [-8.627062519243752e-16, -2.9290711292662264e-14, 18.29469498269794]]) forces = [[ 9.54736450e-32 -2.36236006e-32 8.01776091e-30] [-1.36390921e-32 -2.36236006e-32 8.01776091e-30] [ 9.54736450e-32 -2.36236006e-32 8.01776091e-30] [ 1.68787593e-28 5.72096362e-27 -3.57355364e-12] [-1.68187473e-28 -5.72124710e-27 3.57355364e-12] [ 1.67641909e-28 5.72181407e-27 -3.57355364e-12] [-1.69224044e-28 -5.72115260e-27 3.57355364e-12] [ 1.69442269e-28 5.72077463e-27 -3.57355364e-12] [-1.67696466e-28 -5.72171957e-27 3.57355364e-12]] stress = [ 1.90004655e-11 1.90004655e-11 2.92143549e-12 3.64408138e-26 -1.29083820e-27 4.77909752e-27] energy per atom = -8.740396681996714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0