element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 17:31:02 -84.187357 4.704807 BFGS: 1 17:31:02 -89.076151 4.129299 BFGS: 2 17:31:02 -93.130109 2.713727 BFGS: 3 17:31:02 -95.228710 1.478483 BFGS: 4 17:31:02 -96.027171 1.241637 BFGS: 5 17:31:02 -96.401741 0.647884 BFGS: 6 17:31:02 -96.470921 0.326478 BFGS: 7 17:31:02 -96.498653 0.254872 BFGS: 8 17:31:02 -96.520058 0.287536 BFGS: 9 17:31:02 -96.590943 0.388972 BFGS: 10 17:31:02 -96.676795 0.380338 BFGS: 11 17:31:02 -96.740086 0.286295 BFGS: 12 17:31:02 -96.751518 0.301085 BFGS: 13 17:31:02 -96.765810 0.294798 BFGS: 14 17:31:02 -96.778407 0.277957 BFGS: 15 17:31:02 -96.806511 0.286404 BFGS: 16 17:31:02 -96.839093 0.310158 BFGS: 17 17:31:02 -96.867072 0.237534 BFGS: 18 17:31:02 -96.882378 0.080460 BFGS: 19 17:31:02 -96.884853 0.078624 BFGS: 20 17:31:02 -96.887122 0.083093 BFGS: 21 17:31:02 -96.888670 0.075454 BFGS: 22 17:31:02 -96.893383 0.074572 BFGS: 23 17:31:02 -96.897076 0.057664 BFGS: 24 17:31:02 -96.898574 0.019396 BFGS: 25 17:31:02 -96.898742 0.017146 BFGS: 26 17:31:02 -96.898760 0.017459 BFGS: 27 17:31:02 -96.898769 0.017093 BFGS: 28 17:31:02 -96.898798 0.015099 BFGS: 29 17:31:02 -96.898845 0.010335 BFGS: 30 17:31:02 -96.898891 0.003627 BFGS: 31 17:31:02 -96.898910 0.001089 BFGS: 32 17:31:02 -96.898913 0.000304 BFGS: 33 17:31:02 -96.898913 0.000051 BFGS: 34 17:31:03 -96.898913 0.000002 BFGS: 35 17:31:03 -96.898913 0.000001 BFGS: 36 17:31:03 -96.898913 0.000000 Minimization converged after 36 steps. Maximum force component: 5.8000270304747674e-09 eV/Angstrom Maximum stress component: 7.759455169566409e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.10054563e-31 1.94308926e-31 2.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [1.00000000e+00 1.00000000e+00 7.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333335e-02] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 1.00000000e+00 2.50000000e-01] [8.83240819e-12 2.50000000e-01 2.50000000e-01] [4.16666667e-01 8.33333333e-02 5.83333333e-01] [9.16666667e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.83333333e-01 5.83333333e-01] [8.33333333e-02 4.16666667e-01 9.16666667e-01] [5.83333333e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.16666667e-01 9.16666667e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 8.83217089e-12 7.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [9.16666667e-01 5.83333333e-01 8.33333333e-02] [4.16666667e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.33333333e-02 8.33333333e-02] [5.83333333e-01 9.16666667e-01 4.16666667e-01] [8.33333333e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.16666667e-01 4.16666667e-01]] cellpar = Cell([[9.375772209246923, -5.0205907496329193e-14, 2.4691608431009493e-17], [-4.687886104623419, 8.11965691330401, 9.615301787034922e-17], [1.4732511255527972e-17, 4.757004892205567e-15, 5.7414644644557695]]) forces = [[ 1.17117708e-26 3.78120022e-24 4.56371947e-09] [ 1.17096136e-26 3.78120253e-24 4.56371947e-09] [ 1.17101272e-26 3.78120271e-24 4.56371947e-09] [-1.17100758e-26 -3.78120253e-24 -4.56371947e-09] [-1.17100245e-26 -3.78120253e-24 -4.56371947e-09] [-1.17098190e-26 -3.78120360e-24 -4.56371947e-09] [-4.41489686e-09 -3.95322838e-09 -2.10716780e-09] [ 5.63104464e-09 -1.84679865e-09 -2.10716780e-09] [-1.21614778e-09 5.80002703e-09 -2.10716780e-09] [-4.41489686e-09 -3.95322838e-09 -2.10716780e-09] [ 5.63104464e-09 -1.84679865e-09 -2.10716780e-09] [-1.21614778e-09 5.80002703e-09 -2.10716780e-09] [-4.41489686e-09 -3.95322838e-09 -2.10716780e-09] [ 5.63104464e-09 -1.84679865e-09 -2.10716780e-09] [-1.21614778e-09 5.80002703e-09 -2.10716780e-09] [ 4.41489686e-09 3.95322838e-09 2.10716780e-09] [-5.63104464e-09 1.84679865e-09 2.10716780e-09] [ 1.21614778e-09 -5.80002703e-09 2.10716780e-09] [ 4.41489686e-09 3.95322838e-09 2.10716780e-09] [-5.63104464e-09 1.84679865e-09 2.10716780e-09] [ 1.21614778e-09 -5.80002703e-09 2.10716780e-09] [ 4.41489686e-09 3.95322838e-09 2.10716780e-09] [-5.63104464e-09 1.84679865e-09 2.10716780e-09] [ 1.21614778e-09 -5.80002703e-09 2.10716780e-09]] stress = [-7.75945517e-11 -7.75945517e-11 6.27556612e-11 9.67384482e-26 1.15648675e-26 -1.31850679e-26] energy per atom = -4.037454706167755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_230_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.