element(s): ['Li', 'Si'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6043', '0.45782278', '0.12239097', '0.154279', '0.96342916'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Si'] representative atom coordinates = [[0.375 0. 0.25 ] [0.12239097 0.154279 0.96342916] [0.45782278 0.45782278 0.45782278]] spacegroup = 220 cell = [[10.6043, 0, 0], [0, 10.6043, 0], [0, 0, 10.6043]] ========================================= Step Time Energy fmax BFGS: 0 15:33:23 -177.229612 0.374672 BFGS: 1 15:33:23 -177.328370 0.358430 BFGS: 2 15:33:23 -178.048335 0.272436 BFGS: 3 15:33:23 -178.461036 0.297165 BFGS: 4 15:33:23 -178.659555 0.354222 BFGS: 5 15:33:23 -178.769895 0.351733 BFGS: 6 15:33:24 -179.068804 0.281321 BFGS: 7 15:33:24 -179.300800 0.149171 BFGS: 8 15:33:25 -179.372612 0.059465 BFGS: 9 15:33:25 -179.377720 0.051415 BFGS: 10 15:33:25 -179.381280 0.045707 BFGS: 11 15:33:25 -179.387111 0.034225 BFGS: 12 15:33:26 -179.391040 0.031065 BFGS: 13 15:33:26 -179.392981 0.048292 BFGS: 14 15:33:27 -179.394096 0.052876 BFGS: 15 15:33:27 -179.396184 0.054660 BFGS: 16 15:33:27 -179.400626 0.052103 BFGS: 17 15:33:27 -179.408508 0.040239 BFGS: 18 15:33:27 -179.417081 0.022050 BFGS: 19 15:33:28 -179.421069 0.018884 BFGS: 20 15:33:28 -179.421735 0.018000 BFGS: 21 15:33:28 -179.421788 0.017771 BFGS: 22 15:33:29 -179.421808 0.017674 BFGS: 23 15:33:30 -179.421895 0.017240 BFGS: 24 15:33:30 -179.422074 0.016307 BFGS: 25 15:33:31 -179.422514 0.013914 BFGS: 26 15:33:31 -179.423315 0.009292 BFGS: 27 15:33:31 -179.424313 0.005890 BFGS: 28 15:33:32 -179.424906 0.002760 BFGS: 29 15:33:32 -179.425037 0.000694 BFGS: 30 15:33:32 -179.425046 0.000122 BFGS: 31 15:33:33 -179.425046 0.000006 BFGS: 32 15:33:33 -179.425046 0.000000 BFGS: 33 15:33:34 -179.425046 0.000000 Minimization converged after 33 steps. Maximum force component: 6.244591951730028e-09 eV/Angstrom Maximum stress component: 2.0996765910484873e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.75000000e-01 6.59315274e-34 2.50000000e-01] [1.25000000e-01 3.38660701e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.00000000e+00] [7.50000000e-01 1.25000000e-01 1.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [1.05392898e-01 1.70900067e-01 9.64833573e-01] [3.94607102e-01 8.29099933e-01 4.64833573e-01] [8.94607102e-01 6.70900067e-01 5.35166427e-01] [6.05392898e-01 3.29099933e-01 3.51664265e-02] [9.64833573e-01 1.05392898e-01 1.70900067e-01] [4.64833573e-01 3.94607102e-01 8.29099933e-01] [5.35166427e-01 8.94607102e-01 6.70900067e-01] [3.51664265e-02 6.05392898e-01 3.29099933e-01] [1.70900067e-01 9.64833573e-01 1.05392898e-01] [8.29099933e-01 4.64833573e-01 3.94607102e-01] [6.70900067e-01 5.35166427e-01 8.94607102e-01] [3.29099933e-01 3.51664265e-02 6.05392898e-01] [4.20900067e-01 3.55392898e-01 2.14833573e-01] [7.90999327e-02 6.44607102e-01 7.14833573e-01] [9.20900067e-01 1.44607102e-01 7.85166427e-01] [5.79099933e-01 8.55392898e-01 2.85166427e-01] [3.55392898e-01 2.14833573e-01 4.20900067e-01] [6.44607102e-01 7.14833573e-01 7.90999327e-02] [1.44607102e-01 7.85166427e-01 9.20900067e-01] [8.55392898e-01 2.85166427e-01 5.79099933e-01] [2.14833573e-01 4.20900067e-01 3.55392898e-01] [7.14833573e-01 7.90999327e-02 6.44607102e-01] [7.85166427e-01 9.20900067e-01 1.44607102e-01] [2.85166427e-01 5.79099933e-01 8.55392898e-01] [6.05392898e-01 6.70900067e-01 4.64833573e-01] [8.94607102e-01 3.29099933e-01 9.64833573e-01] [3.94607102e-01 1.70900067e-01 3.51664265e-02] [1.05392898e-01 8.29099933e-01 5.35166427e-01] [4.64833573e-01 6.05392898e-01 6.70900067e-01] [9.64833573e-01 8.94607102e-01 3.29099933e-01] [3.51664265e-02 3.94607102e-01 1.70900067e-01] [5.35166427e-01 1.05392898e-01 8.29099933e-01] [6.70900067e-01 4.64833573e-01 6.05392898e-01] [3.29099933e-01 9.64833573e-01 8.94607102e-01] [1.70900067e-01 3.51664265e-02 3.94607102e-01] [8.29099933e-01 5.35166427e-01 1.05392898e-01] [9.20900067e-01 8.55392898e-01 7.14833573e-01] [5.79099933e-01 1.44607102e-01 2.14833573e-01] [4.20900067e-01 6.44607102e-01 2.85166427e-01] [7.90999327e-02 3.55392898e-01 7.85166427e-01] [8.55392898e-01 7.14833573e-01 9.20900067e-01] [1.44607102e-01 2.14833573e-01 5.79099933e-01] [6.44607102e-01 2.85166427e-01 4.20900067e-01] [3.55392898e-01 7.85166427e-01 7.90999327e-02] [7.14833573e-01 9.20900067e-01 8.55392898e-01] [2.14833573e-01 5.79099933e-01 1.44607102e-01] [2.85166427e-01 4.20900067e-01 6.44607102e-01] [7.85166427e-01 7.90999327e-02 3.55392898e-01] [4.56242550e-01 4.56242550e-01 4.56242550e-01] [4.37574498e-02 5.43757450e-01 9.56242550e-01] [5.43757450e-01 9.56242550e-01 4.37574498e-02] [9.56242550e-01 4.37574498e-02 5.43757450e-01] [7.06242550e-01 7.06242550e-01 7.06242550e-01] [7.93757450e-01 2.93757450e-01 2.06242550e-01] [2.06242550e-01 7.93757450e-01 2.93757450e-01] [2.93757450e-01 2.06242550e-01 7.93757450e-01] [9.56242550e-01 9.56242550e-01 9.56242550e-01] [5.43757450e-01 4.37574498e-02 4.56242550e-01] [4.37574498e-02 4.56242550e-01 5.43757450e-01] [4.56242550e-01 5.43757450e-01 4.37574498e-02] [2.06242550e-01 2.06242550e-01 2.06242550e-01] [2.93757450e-01 7.93757450e-01 7.06242550e-01] [7.06242550e-01 2.93757450e-01 7.93757450e-01] [7.93757450e-01 7.06242550e-01 2.93757450e-01]] cellpar = Cell([[10.589010034403731, -2.6635594621524024e-32, 5.2786845125014416e-33], [2.2968949327202359e-32, 10.589010034403731, -1.4984843834957337e-18], [1.7963064350336457e-32, -1.4984843834959621e-18, 10.589010034403731]]) forces = [[ 3.26299064e-32 -2.17532709e-32 2.31128504e-32] [ 4.35065419e-32 2.71915887e-32 -2.17532709e-32] [-3.80682241e-32 2.28409345e-31 -3.23229306e-50] [ 3.80682241e-32 -1.03328037e-31 2.17532709e-32] [ 1.08766355e-32 -4.35065419e-32 -2.71915887e-32] [-4.62257007e-32 -2.17532709e-32 2.17532709e-32] [-2.17532709e-32 -6.15674868e-51 4.35065419e-32] [ 2.17532709e-32 -2.17532709e-32 -2.01217756e-31] [-2.17532709e-32 5.43831774e-33 -5.98214951e-32] [ 1.08766355e-32 -4.35065419e-32 -4.35065419e-32] [ 2.28409345e-31 -2.17532709e-32 -7.05281831e-32] [ 6.52598128e-32 2.17532709e-32 -4.35065419e-32] [-6.12407049e-09 -6.24459195e-09 -2.52263416e-10] [ 6.12407049e-09 6.24459195e-09 -2.52263416e-10] [ 6.12407049e-09 -6.24459195e-09 2.52263416e-10] [-6.12407049e-09 6.24459195e-09 2.52263416e-10] [-2.52263416e-10 -6.12407049e-09 -6.24459195e-09] [-2.52263416e-10 6.12407049e-09 6.24459195e-09] [ 2.52263416e-10 6.12407049e-09 -6.24459195e-09] [ 2.52263416e-10 -6.12407049e-09 6.24459195e-09] [-6.24459195e-09 -2.52263416e-10 -6.12407049e-09] [ 6.24459195e-09 -2.52263416e-10 6.12407049e-09] [-6.24459195e-09 2.52263416e-10 6.12407049e-09] [ 6.24459195e-09 2.52263416e-10 -6.12407049e-09] [-6.24459195e-09 -6.12407049e-09 -2.52263416e-10] [ 6.24459195e-09 6.12407049e-09 -2.52263416e-10] [-6.24459195e-09 6.12407049e-09 2.52263416e-10] [ 6.24459195e-09 -6.12407049e-09 2.52263416e-10] [-6.12407049e-09 -2.52263416e-10 -6.24459195e-09] [ 6.12407049e-09 -2.52263416e-10 6.24459195e-09] [ 6.12407049e-09 2.52263416e-10 -6.24459195e-09] [-6.12407049e-09 2.52263416e-10 6.24459195e-09] [-2.52263416e-10 -6.24459195e-09 -6.12407049e-09] [-2.52263416e-10 6.24459195e-09 6.12407049e-09] [ 2.52263416e-10 -6.24459195e-09 6.12407049e-09] [ 2.52263416e-10 6.24459195e-09 -6.12407049e-09] [-6.12407049e-09 -6.24459195e-09 -2.52263416e-10] [ 6.12407049e-09 6.24459195e-09 -2.52263416e-10] [ 6.12407049e-09 -6.24459195e-09 2.52263416e-10] [-6.12407049e-09 6.24459195e-09 2.52263416e-10] [-2.52263416e-10 -6.12407049e-09 -6.24459195e-09] [-2.52263416e-10 6.12407049e-09 6.24459195e-09] [ 2.52263416e-10 6.12407049e-09 -6.24459195e-09] [ 2.52263416e-10 -6.12407049e-09 6.24459195e-09] [-6.24459195e-09 -2.52263416e-10 -6.12407049e-09] [ 6.24459195e-09 -2.52263416e-10 6.12407049e-09] [-6.24459195e-09 2.52263416e-10 6.12407049e-09] [ 6.24459195e-09 2.52263416e-10 -6.12407049e-09] [-6.24459195e-09 -6.12407049e-09 -2.52263416e-10] [ 6.24459195e-09 6.12407049e-09 -2.52263416e-10] [-6.24459195e-09 6.12407049e-09 2.52263416e-10] [ 6.24459195e-09 -6.12407049e-09 2.52263416e-10] [-6.12407049e-09 -2.52263416e-10 -6.24459195e-09] [ 6.12407049e-09 -2.52263416e-10 6.24459195e-09] [ 6.12407049e-09 2.52263416e-10 -6.24459195e-09] [-6.12407049e-09 2.52263416e-10 6.24459195e-09] [-2.52263416e-10 -6.24459195e-09 -6.12407049e-09] [-2.52263416e-10 6.24459195e-09 6.12407049e-09] [ 2.52263416e-10 -6.24459195e-09 6.12407049e-09] [ 2.52263416e-10 6.24459195e-09 -6.12407049e-09] [ 4.49917927e-09 4.49917927e-09 4.49917927e-09] [-4.49917927e-09 -4.49917927e-09 4.49917927e-09] [-4.49917927e-09 4.49917927e-09 -4.49917927e-09] [ 4.49917927e-09 -4.49917927e-09 -4.49917927e-09] [ 4.49917927e-09 4.49917927e-09 4.49917927e-09] [-4.49917927e-09 -4.49917927e-09 4.49917927e-09] [ 4.49917927e-09 -4.49917927e-09 -4.49917927e-09] [-4.49917927e-09 4.49917927e-09 -4.49917927e-09] [ 4.49917927e-09 4.49917927e-09 4.49917927e-09] [-4.49917927e-09 -4.49917927e-09 4.49917927e-09] [-4.49917927e-09 4.49917927e-09 -4.49917927e-09] [ 4.49917927e-09 -4.49917927e-09 -4.49917927e-09] [ 4.49917927e-09 4.49917927e-09 4.49917927e-09] [-4.49917927e-09 -4.49917927e-09 4.49917927e-09] [ 4.49917927e-09 -4.49917927e-09 -4.49917927e-09] [-4.49917927e-09 4.49917927e-09 -4.49917927e-09]] stress = [ 2.09967659e-10 2.09967659e-10 2.09967659e-10 -9.51158594e-26 8.71990781e-59 1.64788720e-58] energy per atom = -2.3608558651363665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0