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 15:00:30 12.570809 6.787000 BFGS: 1 15:00:30 11.588740 6.355938 BFGS: 2 15:00:30 10.670994 5.953731 BFGS: 3 15:00:30 9.811238 5.574752 BFGS: 4 15:00:30 9.006247 5.215206 BFGS: 5 15:00:30 8.253367 4.870977 BFGS: 6 15:00:30 7.550577 4.537320 BFGS: 7 15:00:30 6.896602 4.208399 BFGS: 8 15:00:30 6.291114 3.876889 BFGS: 9 15:00:30 5.735044 3.545484 BFGS: 10 15:00:30 5.232783 3.192767 BFGS: 11 15:00:30 4.789625 2.804290 BFGS: 12 15:00:30 4.411679 2.373182 BFGS: 13 15:00:30 4.099200 1.954334 BFGS: 14 15:00:30 3.827338 1.775794 BFGS: 15 15:00:30 3.569107 1.686763 BFGS: 16 15:00:30 3.323763 1.602992 BFGS: 17 15:00:30 3.090554 1.524033 BFGS: 18 15:00:30 2.868791 1.449512 BFGS: 19 15:00:30 2.657837 1.379084 BFGS: 20 15:00:30 2.457107 1.312426 BFGS: 21 15:00:30 2.266059 1.249236 BFGS: 22 15:00:30 2.084199 1.189227 BFGS: 23 15:00:30 1.911072 1.132126 BFGS: 24 15:00:30 1.746264 1.077671 BFGS: 25 15:00:30 1.589399 1.025607 BFGS: 26 15:00:30 1.440140 0.975679 BFGS: 27 15:00:30 1.298186 0.927633 BFGS: 28 15:00:30 1.163276 0.881205 BFGS: 29 15:00:30 1.035190 0.836116 BFGS: 30 15:00:30 0.913750 0.792066 BFGS: 31 15:00:30 0.798824 0.748717 BFGS: 32 15:00:30 0.690338 0.705682 BFGS: 33 15:00:30 0.588276 0.662503 BFGS: 34 15:00:30 0.492701 0.618622 BFGS: 35 15:00:30 0.403767 0.573343 BFGS: 36 15:00:30 0.321746 0.525787 BFGS: 37 15:00:30 0.247058 0.474822 BFGS: 38 15:00:30 0.180316 0.419005 BFGS: 39 15:00:30 0.122370 0.356562 BFGS: 40 15:00:30 0.074355 0.285577 BFGS: 41 15:00:30 0.037651 0.204900 BFGS: 42 15:00:30 0.013583 0.117315 BFGS: 43 15:00:30 0.002274 0.038152 BFGS: 44 15:00:30 0.000502 0.013247 BFGS: 45 15:00:30 0.000155 0.005543 BFGS: 46 15:00:30 0.000051 0.002347 BFGS: 47 15:00:30 0.000018 0.001034 BFGS: 48 15:00:30 0.000007 0.000462 BFGS: 49 15:00:30 0.000003 0.000210 BFGS: 50 15:00:30 0.000001 0.000096 BFGS: 51 15:00:30 0.000000 0.000044 BFGS: 52 15:00:30 0.000000 0.000021 BFGS: 53 15:00:30 0.000000 0.000010 BFGS: 54 15:00:30 0.000000 0.000005 BFGS: 55 15:00:30 0.000000 0.000002 BFGS: 56 15:00:30 0.000000 0.000001 BFGS: 57 15:00:30 0.000000 0.000000 BFGS: 58 15:00:30 0.000000 0.000000 BFGS: 59 15:00:30 0.000000 0.000000 BFGS: 60 15:00:30 0.000000 0.000000 BFGS: 61 15:00:30 0.000000 0.000000 BFGS: 62 15:00:30 0.000000 0.000000 BFGS: 63 15:00:30 0.000000 0.000000 Minimization converged after 63 steps. Maximum force component: 1.0126129451575644e-37 eV/Angstrom Maximum stress component: 1.1150483773835006e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S'] basis = [[0.00000000e+00 1.01796904e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[6.380925593425632, 6.014174283767159e-17, 1.1225924507655364e-16], [-3.190462796712816, 5.5260436635648915, 1.0594035666127669e-16], [-2.5099109356103395e-16, -3.9705626304763303e-16, 7.7529224194424655]]) forces = [[ 2.50024733e-38 -1.44351847e-38 1.01261295e-38] [-4.16707888e-39 -5.22524676e-54 1.01261295e-37] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.11504838e-10 -1.11504838e-10 -1.09740255e-10 -3.10436383e-27 -1.89127753e-27 -9.46296459e-27] energy per atom = 5.8251106146134735e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0