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 15:06:46 -38.620332 7.263112 BFGS: 1 15:06:46 -39.715939 7.444201 BFGS: 2 15:06:46 -40.840665 7.630644 BFGS: 3 15:06:46 -41.997028 7.811996 BFGS: 4 15:06:46 -43.180576 7.992074 BFGS: 5 15:06:46 -44.391056 8.170012 BFGS: 6 15:06:46 -45.628076 8.344825 BFGS: 7 15:06:46 -46.891085 8.515394 BFGS: 8 15:06:46 -48.180731 8.700877 BFGS: 9 15:06:46 -49.495475 8.864592 BFGS: 10 15:06:46 -50.833485 9.020359 BFGS: 11 15:06:46 -52.194236 9.185035 BFGS: 12 15:06:46 -53.574321 9.319961 BFGS: 13 15:06:46 -54.972716 9.449329 BFGS: 14 15:06:47 -56.390635 9.554268 BFGS: 15 15:06:47 -57.821590 9.639811 BFGS: 16 15:06:47 -59.262381 9.702719 BFGS: 17 15:06:47 -60.709453 9.739367 BFGS: 18 15:06:47 -62.158163 9.745862 BFGS: 19 15:06:47 -63.607155 9.739702 BFGS: 20 15:06:47 -65.045706 9.671944 BFGS: 21 15:06:47 -66.469253 9.563430 BFGS: 22 15:06:47 -67.871575 9.397898 BFGS: 23 15:06:47 -69.243263 9.173524 BFGS: 24 15:06:47 -70.578298 8.892231 BFGS: 25 15:06:47 -71.862344 8.523413 BFGS: 26 15:06:47 -73.086061 8.085324 BFGS: 27 15:06:47 -74.234878 7.532060 BFGS: 28 15:06:47 -75.294837 6.879091 BFGS: 29 15:06:47 -76.249347 6.088961 BFGS: 30 15:06:47 -77.077390 5.156530 BFGS: 31 15:06:47 -77.757207 4.063231 BFGS: 32 15:06:47 -78.268003 2.841560 BFGS: 33 15:06:47 -78.579786 1.365025 BFGS: 34 15:06:47 -78.661850 0.213846 BFGS: 35 15:06:47 -78.663557 0.025031 BFGS: 36 15:06:47 -78.663566 0.010245 BFGS: 37 15:06:47 -78.663569 0.004597 BFGS: 38 15:06:47 -78.663570 0.001503 BFGS: 39 15:06:47 -78.663570 0.000267 BFGS: 40 15:06:47 -78.663570 0.000021 BFGS: 41 15:06:47 -78.663570 0.000001 BFGS: 42 15:06:47 -78.663570 0.000000 BFGS: 43 15:06:47 -78.663570 0.000000 Minimization converged after 43 steps. Maximum force component: 3.6281965316891473e-12 eV/Angstrom Maximum stress component: 1.8990446380067713e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[8.78133307e-33 0.00000000e+00 0.00000000e+00] [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, 4.371224399314225e-19, -5.0005939245245344e-17], [-1.2448514410079876, 2.156145943701168, -3.4972400102237533e-15], [-7.171788363112867e-16, -2.9667435641934024e-14, 18.29469498269794]]) forces = [[ 6.81954607e-33 3.54354009e-32 -9.62131310e-30] [ 1.36390921e-32 2.36236006e-32 1.32293055e-29] [ 6.81954607e-33 3.54354009e-32 -9.62131310e-30] [ 1.42176061e-28 5.88372837e-27 -3.62819653e-12] [-1.42230618e-28 -5.88363387e-27 3.62819653e-12] [ 1.42012392e-28 5.88401185e-27 -3.62819653e-12] [-1.42339730e-28 -5.88363387e-27 3.62819653e-12] [ 1.42285174e-28 5.88372837e-27 -3.62819653e-12] [-1.42394287e-28 -5.88353938e-27 3.62819653e-12]] stress = [ 1.89904464e-11 1.89904464e-11 2.91732842e-12 3.63576440e-26 -5.76161487e-28 -2.15523933e-27] energy per atom = -8.740396681996707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0