element(s): ['Li', 'S'] AFLOW prototype label: A2B_oC12_36_2a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9622', '1.742542', '1.7053657', '0.001512833', '0.66309716', '0.66769703', '0.41711183', '0.33458444', '0.54409101'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'S'] representative atom coordinates = [[0. 0.00151283 0.66309716] [0. 0.66769703 0.41711183] [0. 0.33458444 0.54409101]] spacegroup = 36 cell = [[3.9622, 0, 0], [0, 6.9043, 0], [0, 0, 6.757]] ========================================= Step Time Energy fmax BFGS: 0 22:36:38 -39.329020 0.2678 BFGS: 1 22:36:38 -39.336284 0.2363 BFGS: 2 22:36:38 -39.363172 0.0522 BFGS: 3 22:36:38 -39.363414 0.0457 BFGS: 4 22:36:38 -39.364705 0.0549 BFGS: 5 22:36:38 -39.365087 0.0686 BFGS: 6 22:36:38 -39.365416 0.0774 BFGS: 7 22:36:38 -39.365822 0.0795 BFGS: 8 22:36:38 -39.366552 0.0709 BFGS: 9 22:36:38 -39.367236 0.0488 BFGS: 10 22:36:38 -39.367562 0.0283 BFGS: 11 22:36:38 -39.367648 0.0245 BFGS: 12 22:36:38 -39.367685 0.0274 BFGS: 13 22:36:38 -39.367762 0.0304 BFGS: 14 22:36:38 -39.367937 0.0335 BFGS: 15 22:36:38 -39.368291 0.0351 BFGS: 16 22:36:38 -39.368805 0.0310 BFGS: 17 22:36:38 -39.369229 0.0235 BFGS: 18 22:36:38 -39.369426 0.0206 BFGS: 19 22:36:38 -39.369509 0.0178 BFGS: 20 22:36:38 -39.369585 0.0144 BFGS: 21 22:36:38 -39.369691 0.0100 BFGS: 22 22:36:38 -39.369757 0.0050 BFGS: 23 22:36:38 -39.369776 0.0024 BFGS: 24 22:36:38 -39.369781 0.0008 BFGS: 25 22:36:38 -39.369781 0.0008 BFGS: 26 22:36:38 -39.369785 0.0012 BFGS: 27 22:36:38 -39.369784 0.0030 BFGS: 28 22:36:38 -39.369788 0.0012 BFGS: 29 22:36:38 -39.369788 0.0009 BFGS: 30 22:36:38 -39.369789 0.0010 BFGS: 31 22:36:38 -39.369789 0.0011 BFGS: 32 22:36:38 -39.369789 0.0011 BFGS: 33 22:36:38 -39.369790 0.0010 BFGS: 34 22:36:38 -39.369790 0.0010 BFGS: 35 22:36:38 -39.369791 0.0010 BFGS: 36 22:36:39 -39.369791 0.0015 BFGS: 37 22:36:39 -39.369793 0.0019 BFGS: 38 22:36:39 -39.369795 0.0017 BFGS: 39 22:36:39 -39.369796 0.0009 BFGS: 40 22:36:39 -39.369796 0.0004 BFGS: 41 22:36:39 -39.369796 0.0004 BFGS: 42 22:36:39 -39.369796 0.0004 BFGS: 43 22:36:39 -39.369796 0.0004 BFGS: 44 22:36:39 -39.369797 0.0003 BFGS: 45 22:36:39 -39.369797 0.0002 BFGS: 46 22:36:39 -39.369797 0.0001 BFGS: 47 22:36:39 -39.369797 0.0000 BFGS: 48 22:36:39 -39.369797 0.0000 BFGS: 49 22:36:39 -39.369797 0.0000 BFGS: 50 22:36:39 -39.369797 0.0000 BFGS: 51 22:36:39 -39.369797 0.0000 Minimization converged after 51 steps. Maximum force component: 2.7196836680429493e-09 eV/Angstrom Maximum stress component: 6.965445347017027e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 1.00000000e+00 6.70510644e-01] [0.00000000e+00 9.14499587e-11 1.70510644e-01] [5.00000000e-01 5.00000000e-01 6.70510644e-01] [5.00000000e-01 5.00000000e-01 1.70510644e-01] [0.00000000e+00 6.66666667e-01 4.12216366e-01] [3.76158192e-37 3.33333333e-01 9.12216366e-01] [5.00000000e-01 1.66666667e-01 4.12216366e-01] [5.00000000e-01 8.33333333e-01 9.12216366e-01] [0.00000000e+00 3.33333333e-01 5.41572990e-01] [4.55504061e-38 6.66666667e-01 4.15729904e-02] [5.00000000e-01 8.33333333e-01 5.41572990e-01] [5.00000000e-01 1.66666667e-01 4.15729904e-02]] cellpar = Cell([3.9904336143205215, 6.911633763023187, 6.670090543279909]) forces = [[ 0.00000000e+00 -7.05072980e-10 8.35009167e-10] [-1.72150621e-31 7.05072980e-10 8.35009167e-10] [ 0.00000000e+00 -7.05072980e-10 8.35009167e-10] [-1.47557675e-31 7.05072980e-10 8.35009167e-10] [-1.96743567e-31 -1.08714332e-09 -3.30224543e-10] [ 1.22964729e-31 1.08714332e-09 -3.30224543e-10] [-1.96743567e-31 -1.08714332e-09 -3.30224543e-10] [ 1.22964729e-31 1.08714332e-09 -3.30224543e-10] [ 0.00000000e+00 2.71968367e-09 -5.04785280e-10] [-3.19708296e-31 -2.71968367e-09 -5.04785280e-10] [ 0.00000000e+00 2.71968367e-09 -5.04785280e-10] [-3.19708296e-31 -2.71968367e-09 -5.04785280e-10]] stress = [-2.15847454e-11 2.00372915e-12 6.96544535e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.2517359841092213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC12_36_2a_a, while relaxed is A2B_hP6_186_ab_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.