element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 09:46:01 -8.742767 0.428999 BFGS: 1 09:46:01 -8.752670 0.427266 BFGS: 2 09:46:01 -8.824396 0.416602 BFGS: 3 09:46:01 -8.881238 0.409285 BFGS: 4 09:46:01 -8.923436 0.395987 BFGS: 5 09:46:01 -8.950931 0.384305 BFGS: 6 09:46:01 -8.957771 0.365638 BFGS: 7 09:46:01 -8.962171 0.352205 BFGS: 8 09:46:01 -8.970248 0.327694 BFGS: 9 09:46:01 -8.981349 0.298026 BFGS: 10 09:46:01 -8.994406 0.266941 BFGS: 11 09:46:01 -9.008877 0.235411 BFGS: 12 09:46:01 -9.024217 0.204734 BFGS: 13 09:46:01 -9.039915 0.209052 BFGS: 14 09:46:01 -9.055498 0.211610 BFGS: 15 09:46:01 -9.070637 0.212646 BFGS: 16 09:46:01 -9.083898 0.214197 BFGS: 17 09:46:01 -9.096754 0.213872 BFGS: 18 09:46:01 -9.108828 0.211966 BFGS: 19 09:46:01 -9.119854 0.208696 BFGS: 20 09:46:01 -9.129665 0.204943 BFGS: 21 09:46:01 -9.138174 0.200180 BFGS: 22 09:46:01 -9.145358 0.194319 BFGS: 23 09:46:01 -9.151248 0.187397 BFGS: 24 09:46:01 -9.155942 0.179412 BFGS: 25 09:46:01 -9.159640 0.170311 BFGS: 26 09:46:01 -9.162773 0.159938 BFGS: 27 09:46:01 -9.166323 0.147877 BFGS: 28 09:46:01 -9.172129 0.140765 BFGS: 29 09:46:01 -9.180785 0.161111 BFGS: 30 09:46:01 -9.191891 0.177035 BFGS: 31 09:46:01 -9.205387 0.188688 BFGS: 32 09:46:01 -9.227512 0.196781 BFGS: 33 09:46:01 -9.245491 0.196149 BFGS: 34 09:46:01 -9.278102 0.185024 BFGS: 35 09:46:01 -9.299283 0.155293 BFGS: 36 09:46:02 -9.314586 0.118012 BFGS: 37 09:46:02 -9.324819 0.078311 BFGS: 38 09:46:02 -9.329470 0.041720 BFGS: 39 09:46:02 -9.331013 0.032422 BFGS: 40 09:46:02 -9.331302 0.025281 BFGS: 41 09:46:02 -9.331467 0.027523 BFGS: 42 09:46:02 -9.331551 0.028582 BFGS: 43 09:46:02 -9.331851 0.032543 BFGS: 44 09:46:02 -9.332444 0.040104 BFGS: 45 09:46:02 -9.334304 0.060288 BFGS: 46 09:46:02 -9.339044 0.098001 BFGS: 47 09:46:02 -9.347409 0.091908 BFGS: 48 09:46:02 -9.354517 0.118196 BFGS: 49 09:46:02 -9.354196 0.139110 BFGS: 50 09:46:02 -9.366671 0.131070 BFGS: 51 09:46:02 -9.371192 0.088660 BFGS: 52 09:46:02 -9.371906 0.068576 BFGS: 53 09:46:02 -9.372083 0.071002 BFGS: 54 09:46:02 -9.372785 0.074096 BFGS: 55 09:46:02 -9.373819 0.070431 BFGS: 56 09:46:02 -9.375791 0.051149 BFGS: 57 09:46:02 -9.377451 0.021028 BFGS: 58 09:46:02 -9.378042 0.007347 BFGS: 59 09:46:02 -9.378107 0.001576 BFGS: 60 09:46:02 -9.378109 0.000126 BFGS: 61 09:46:02 -9.378109 0.000011 BFGS: 62 09:46:02 -9.378109 0.000001 BFGS: 63 09:46:02 -9.378109 0.000000 BFGS: 64 09:46:02 -9.378109 0.000000 Minimization converged after 64 steps. Maximum force component: 6.009383135458076e-09 eV/Angstrom Maximum stress component: 3.2245803125716523e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.46119783e-51 0.00000000e+00] [2.50000000e-01 3.44075374e-01 6.77789335e-01] [2.50000000e-01 6.55924626e-01 6.77789335e-01] [7.50000000e-01 3.44075374e-01 3.22210665e-01] [7.50000000e-01 6.55924626e-01 3.22210665e-01]] cellpar = Cell([[5.283215216663441, 8.324128045636769e-35, 0.0], [5.1279057673519366e-36, 7.316640243137853, 0.0], [0.0, 0.0, 2.7225281804134007]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.73817110e-45 -6.00938314e-09 -3.97457310e-09] [-2.03502048e-33 6.00938314e-09 -3.97457310e-09] [ 2.03502048e-33 -6.00938314e-09 3.97457310e-09] [ 4.21170775e-45 6.00938314e-09 3.97457310e-09]] stress = [ 2.29315195e-11 3.22458031e-10 -2.44350329e-10 0.00000000e+00 0.00000000e+00 3.18867646e-34] energy per atom = -1.5630182472048955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0