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 14:31:03 -39.329020 0.267836 BFGS: 1 14:31:03 -39.336284 0.236314 BFGS: 2 14:31:03 -39.363172 0.052158 BFGS: 3 14:31:03 -39.363414 0.045714 BFGS: 4 14:31:03 -39.364705 0.054917 BFGS: 5 14:31:03 -39.365087 0.068566 BFGS: 6 14:31:03 -39.365416 0.077412 BFGS: 7 14:31:03 -39.365822 0.079509 BFGS: 8 14:31:03 -39.366552 0.070858 BFGS: 9 14:31:03 -39.367236 0.048815 BFGS: 10 14:31:03 -39.367562 0.028264 BFGS: 11 14:31:03 -39.367648 0.024489 BFGS: 12 14:31:03 -39.367685 0.027387 BFGS: 13 14:31:03 -39.367762 0.030356 BFGS: 14 14:31:03 -39.367937 0.033509 BFGS: 15 14:31:03 -39.368291 0.035089 BFGS: 16 14:31:03 -39.368805 0.031036 BFGS: 17 14:31:03 -39.369229 0.023499 BFGS: 18 14:31:03 -39.369426 0.020642 BFGS: 19 14:31:03 -39.369509 0.017774 BFGS: 20 14:31:03 -39.369585 0.014385 BFGS: 21 14:31:03 -39.369691 0.009957 BFGS: 22 14:31:03 -39.369757 0.004962 BFGS: 23 14:31:03 -39.369776 0.002429 BFGS: 24 14:31:03 -39.369781 0.000803 BFGS: 25 14:31:03 -39.369781 0.000785 BFGS: 26 14:31:03 -39.369785 0.001246 BFGS: 27 14:31:03 -39.369784 0.002996 BFGS: 28 14:31:03 -39.369788 0.001240 BFGS: 29 14:31:03 -39.369788 0.000900 BFGS: 30 14:31:03 -39.369789 0.001050 BFGS: 31 14:31:03 -39.369789 0.001062 BFGS: 32 14:31:03 -39.369789 0.001066 BFGS: 33 14:31:03 -39.369790 0.001041 BFGS: 34 14:31:03 -39.369790 0.000988 BFGS: 35 14:31:03 -39.369791 0.000986 BFGS: 36 14:31:04 -39.369791 0.001511 BFGS: 37 14:31:04 -39.369793 0.001894 BFGS: 38 14:31:04 -39.369795 0.001708 BFGS: 39 14:31:04 -39.369796 0.000945 BFGS: 40 14:31:04 -39.369796 0.000421 BFGS: 41 14:31:04 -39.369796 0.000440 BFGS: 42 14:31:04 -39.369796 0.000441 BFGS: 43 14:31:04 -39.369796 0.000416 BFGS: 44 14:31:04 -39.369797 0.000332 BFGS: 45 14:31:04 -39.369797 0.000168 BFGS: 46 14:31:04 -39.369797 0.000085 BFGS: 47 14:31:04 -39.369797 0.000021 BFGS: 48 14:31:04 -39.369797 0.000003 BFGS: 49 14:31:04 -39.369797 0.000000 BFGS: 50 14:31:04 -39.369797 0.000000 BFGS: 51 14:31:04 -39.369797 0.000000 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.