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 12:26:48 -177.229612 0.374672 BFGS: 1 12:26:48 -177.328370 0.358430 BFGS: 2 12:26:48 -178.048335 0.272436 BFGS: 3 12:26:48 -178.461036 0.297165 BFGS: 4 12:26:48 -178.659555 0.354222 BFGS: 5 12:26:49 -178.769895 0.351733 BFGS: 6 12:26:49 -179.068804 0.281321 BFGS: 7 12:26:49 -179.300800 0.149171 BFGS: 8 12:26:50 -179.372612 0.059465 BFGS: 9 12:26:50 -179.377720 0.051415 BFGS: 10 12:26:50 -179.381280 0.045707 BFGS: 11 12:26:50 -179.387111 0.034225 BFGS: 12 12:26:51 -179.391040 0.031065 BFGS: 13 12:26:51 -179.392981 0.048292 BFGS: 14 12:26:51 -179.394096 0.052876 BFGS: 15 12:26:51 -179.396184 0.054660 BFGS: 16 12:26:51 -179.400626 0.052103 BFGS: 17 12:26:52 -179.408508 0.040239 BFGS: 18 12:26:52 -179.417081 0.022050 BFGS: 19 12:26:52 -179.421069 0.018884 BFGS: 20 12:26:52 -179.421735 0.018000 BFGS: 21 12:26:52 -179.421788 0.017771 BFGS: 22 12:26:53 -179.421808 0.017674 BFGS: 23 12:26:53 -179.421895 0.017240 BFGS: 24 12:26:53 -179.422074 0.016307 BFGS: 25 12:26:53 -179.422514 0.013914 BFGS: 26 12:26:53 -179.423315 0.009292 BFGS: 27 12:26:54 -179.424313 0.005890 BFGS: 28 12:26:54 -179.424906 0.002760 BFGS: 29 12:26:54 -179.425037 0.000694 BFGS: 30 12:26:54 -179.425046 0.000122 BFGS: 31 12:26:54 -179.425046 0.000006 BFGS: 32 12:26:54 -179.425046 0.000000 BFGS: 33 12:26:54 -179.425046 0.000000 Minimization converged after 33 steps. Maximum force component: 6.244592948184881e-09 eV/Angstrom Maximum stress component: 2.099675537126601e-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 2.86915819e-33 2.50000000e-01] [1.25000000e-01 1.51506103e-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([[10.58901003440373, -1.59913854433256e-32, -3.3460409279590915e-33], [-3.115410916226456e-33, 10.58901003440373, 1.2220041837789072e-18], [2.411321736684312e-33, 1.2220041837787194e-18, 10.58901003440373]]) forces = [[ 4.35065419e-32 -1.74026168e-31 -1.03328037e-31] [ 6.52598128e-32 -2.71915887e-32 -2.17532709e-32] [ 4.35065419e-32 -3.26299064e-32 -4.35065419e-32] [-2.17532709e-32 -9.78897192e-32 -1.12967734e-50] [ 7.61364483e-32 1.30519626e-31 -4.21469624e-32] [-3.26299064e-32 4.35065419e-32 4.35065419e-32] [ 4.35065419e-32 -4.35065419e-32 -1.52272897e-31] [-4.35065419e-32 4.35065419e-32 -2.37926401e-32] [-2.28409345e-31 1.00415763e-50 8.70130838e-32] [-2.58320092e-32 4.35065419e-32 -4.13312148e-31] [ 1.63149532e-32 -4.35065419e-32 -5.98214951e-32] [-2.17532709e-32 -3.80682241e-32 -8.70130838e-32] [-6.12407051e-09 -6.24459295e-09 -2.52260525e-10] [ 6.12407051e-09 6.24459295e-09 -2.52260525e-10] [ 6.12407051e-09 -6.24459295e-09 2.52260525e-10] [-6.12407051e-09 6.24459295e-09 2.52260525e-10] [-2.52260525e-10 -6.12407051e-09 -6.24459295e-09] [-2.52260525e-10 6.12407051e-09 6.24459295e-09] [ 2.52260525e-10 6.12407051e-09 -6.24459295e-09] [ 2.52260525e-10 -6.12407051e-09 6.24459295e-09] [-6.24459295e-09 -2.52260525e-10 -6.12407051e-09] [ 6.24459295e-09 -2.52260525e-10 6.12407051e-09] [-6.24459295e-09 2.52260525e-10 6.12407051e-09] [ 6.24459295e-09 2.52260525e-10 -6.12407051e-09] [-6.24459295e-09 -6.12407051e-09 -2.52260525e-10] [ 6.24459295e-09 6.12407051e-09 -2.52260525e-10] [-6.24459295e-09 6.12407051e-09 2.52260525e-10] [ 6.24459295e-09 -6.12407051e-09 2.52260525e-10] [-6.12407051e-09 -2.52260525e-10 -6.24459295e-09] [ 6.12407051e-09 -2.52260525e-10 6.24459295e-09] [ 6.12407051e-09 2.52260525e-10 -6.24459295e-09] [-6.12407051e-09 2.52260525e-10 6.24459295e-09] [-2.52260525e-10 -6.24459295e-09 -6.12407051e-09] [-2.52260525e-10 6.24459295e-09 6.12407051e-09] [ 2.52260525e-10 -6.24459295e-09 6.12407051e-09] [ 2.52260525e-10 6.24459295e-09 -6.12407051e-09] [-6.12407051e-09 -6.24459295e-09 -2.52260525e-10] [ 6.12407051e-09 6.24459295e-09 -2.52260525e-10] [ 6.12407051e-09 -6.24459295e-09 2.52260525e-10] [-6.12407051e-09 6.24459295e-09 2.52260525e-10] [-2.52260525e-10 -6.12407051e-09 -6.24459295e-09] [-2.52260525e-10 6.12407051e-09 6.24459295e-09] [ 2.52260525e-10 6.12407051e-09 -6.24459295e-09] [ 2.52260525e-10 -6.12407051e-09 6.24459295e-09] [-6.24459295e-09 -2.52260525e-10 -6.12407051e-09] [ 6.24459295e-09 -2.52260525e-10 6.12407051e-09] [-6.24459295e-09 2.52260525e-10 6.12407051e-09] [ 6.24459295e-09 2.52260525e-10 -6.12407051e-09] [-6.24459295e-09 -6.12407051e-09 -2.52260525e-10] [ 6.24459295e-09 6.12407051e-09 -2.52260525e-10] [-6.24459295e-09 6.12407051e-09 2.52260525e-10] [ 6.24459295e-09 -6.12407051e-09 2.52260525e-10] [-6.12407051e-09 -2.52260525e-10 -6.24459295e-09] [ 6.12407051e-09 -2.52260525e-10 6.24459295e-09] [ 6.12407051e-09 2.52260525e-10 -6.24459295e-09] [-6.12407051e-09 2.52260525e-10 6.24459295e-09] [-2.52260525e-10 -6.24459295e-09 -6.12407051e-09] [-2.52260525e-10 6.24459295e-09 6.12407051e-09] [ 2.52260525e-10 -6.24459295e-09 6.12407051e-09] [ 2.52260525e-10 6.24459295e-09 -6.12407051e-09] [ 4.49917688e-09 4.49917688e-09 4.49917688e-09] [-4.49917688e-09 -4.49917688e-09 4.49917688e-09] [-4.49917688e-09 4.49917688e-09 -4.49917688e-09] [ 4.49917688e-09 -4.49917688e-09 -4.49917688e-09] [ 4.49917688e-09 4.49917688e-09 4.49917688e-09] [-4.49917688e-09 -4.49917688e-09 4.49917688e-09] [ 4.49917688e-09 -4.49917688e-09 -4.49917688e-09] [-4.49917688e-09 4.49917688e-09 -4.49917688e-09] [ 4.49917688e-09 4.49917688e-09 4.49917688e-09] [-4.49917688e-09 -4.49917688e-09 4.49917688e-09] [-4.49917688e-09 4.49917688e-09 -4.49917688e-09] [ 4.49917688e-09 -4.49917688e-09 -4.49917688e-09] [ 4.49917688e-09 4.49917688e-09 4.49917688e-09] [-4.49917688e-09 -4.49917688e-09 4.49917688e-09] [ 4.49917688e-09 -4.49917688e-09 -4.49917688e-09] [-4.49917688e-09 4.49917688e-09 -4.49917688e-09]] stress = [ 2.09967554e-10 2.09967554e-10 2.09967554e-10 1.88259205e-27 -9.48910180e-60 -1.29280106e-60] energy per atom = -2.360855865136367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0