element(s): ['S'] AFLOW prototype label: A_hR1_166_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6578933', '1.2150295'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0 0 0]] spacegroup = 166 cell = [[3.6579, 0, 0], [-1.82895, 3.1678343245031, 0], [0, 0, 4.4444]] ========================================= Step Time Energy fmax BFGS: 0 10:57:25 12.570809 6.787000 BFGS: 1 10:57:25 11.588740 6.355938 BFGS: 2 10:57:25 10.670994 5.953731 BFGS: 3 10:57:25 9.811238 5.574752 BFGS: 4 10:57:26 9.006247 5.215206 BFGS: 5 10:57:26 8.253367 4.870977 BFGS: 6 10:57:26 7.550577 4.537320 BFGS: 7 10:57:26 6.896602 4.208399 BFGS: 8 10:57:26 6.291114 3.876889 BFGS: 9 10:57:26 5.735044 3.545484 BFGS: 10 10:57:26 5.232783 3.192767 BFGS: 11 10:57:26 4.789625 2.804290 BFGS: 12 10:57:26 4.411679 2.373182 BFGS: 13 10:57:27 4.099200 1.954334 BFGS: 14 10:57:27 3.827338 1.775794 BFGS: 15 10:57:27 3.569107 1.686763 BFGS: 16 10:57:27 3.323763 1.602992 BFGS: 17 10:57:27 3.090554 1.524033 BFGS: 18 10:57:27 2.868791 1.449512 BFGS: 19 10:57:27 2.657837 1.379084 BFGS: 20 10:57:27 2.457107 1.312426 BFGS: 21 10:57:27 2.266059 1.249236 BFGS: 22 10:57:28 2.084199 1.189227 BFGS: 23 10:57:28 1.911072 1.132126 BFGS: 24 10:57:28 1.746264 1.077671 BFGS: 25 10:57:28 1.589399 1.025607 BFGS: 26 10:57:28 1.440140 0.975679 BFGS: 27 10:57:28 1.298186 0.927633 BFGS: 28 10:57:28 1.163276 0.881205 BFGS: 29 10:57:28 1.035190 0.836116 BFGS: 30 10:57:28 0.913750 0.792066 BFGS: 31 10:57:29 0.798824 0.748717 BFGS: 32 10:57:29 0.690338 0.705682 BFGS: 33 10:57:29 0.588276 0.662503 BFGS: 34 10:57:29 0.492701 0.618622 BFGS: 35 10:57:29 0.403767 0.573343 BFGS: 36 10:57:29 0.321746 0.525787 BFGS: 37 10:57:29 0.247058 0.474822 BFGS: 38 10:57:29 0.180316 0.419005 BFGS: 39 10:57:29 0.122370 0.356562 BFGS: 40 10:57:30 0.074355 0.285577 BFGS: 41 10:57:30 0.037651 0.204900 BFGS: 42 10:57:30 0.013583 0.117315 BFGS: 43 10:57:30 0.002274 0.038152 BFGS: 44 10:57:30 0.000502 0.013247 BFGS: 45 10:57:30 0.000155 0.005543 BFGS: 46 10:57:30 0.000051 0.002347 BFGS: 47 10:57:30 0.000018 0.001034 BFGS: 48 10:57:30 0.000007 0.000462 BFGS: 49 10:57:30 0.000003 0.000210 BFGS: 50 10:57:31 0.000001 0.000096 BFGS: 51 10:57:31 0.000000 0.000044 BFGS: 52 10:57:31 0.000000 0.000021 BFGS: 53 10:57:31 0.000000 0.000010 BFGS: 54 10:57:31 0.000000 0.000005 BFGS: 55 10:57:31 0.000000 0.000002 BFGS: 56 10:57:31 0.000000 0.000001 BFGS: 57 10:57:31 0.000000 0.000000 BFGS: 58 10:57:31 0.000000 0.000000 BFGS: 59 10:57:32 0.000000 0.000000 BFGS: 60 10:57:32 0.000000 0.000000 BFGS: 61 10:57:32 0.000000 0.000000 BFGS: 62 10:57:32 0.000000 0.000000 BFGS: 63 10:57:32 0.000000 0.000000 Minimization converged after 63 steps. Maximum force component: 1.8733339485410304e-37 eV/Angstrom Maximum stress component: 1.1150483784569954e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S'] basis = [[2.16473054e-33 9.31567505e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[6.3809255934244815, -4.435305093601839e-17, 1.1225924507650823e-16], [-3.1904627967122408, 5.526043663563896, 1.059403566612268e-16], [-2.509910935610128e-16, -3.970562630476108e-16, 7.752922419440547]]) forces = [[-8.33415776e-39 4.33055541e-38 1.87333395e-37] [ 6.66732621e-38 -8.76099155e-54 1.62018071e-37] [-5.24513089e-54 -8.29755367e-54 1.62018071e-37]] stress = [-1.11504838e-10 -1.11504838e-10 -1.09740255e-10 -3.10436383e-27 -1.89127753e-27 -1.33990621e-26] energy per atom = 5.825110620751383e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0