element(s): ['Mo', 'Se'] AFLOW prototype label: A3B4_hR14_148_f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7669917', '1.165296', '0.2159915', '0.22839732', '0.41233916', '0.54412177', '0.38390483', '0.12651742', '0.74132724'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Se', 'Se'] representative atom coordinates = [[0.83344457 0.85083098 0.39495275] [0. 0. 0.2159915 ] [0.966655 0.67592259 0.41724983]] spacegroup = 148 cell = [[9.767, 0, 0], [-4.8835, 8.4584701187626, 0], [0, 0, 11.3814]] ========================================= Step Time Energy fmax BFGS: 0 16:06:26 -205.526940 2.4588 BFGS: 1 16:06:26 -206.868262 1.6254 BFGS: 2 16:06:27 -207.920649 0.6524 BFGS: 3 16:06:27 -208.243329 0.6233 BFGS: 4 16:06:28 -208.418050 0.6325 BFGS: 5 16:06:28 -208.784521 0.6167 BFGS: 6 16:06:29 -209.121642 0.5723 BFGS: 7 16:06:29 -209.059349 0.9084 BFGS: 8 16:06:29 -209.337538 0.4852 BFGS: 9 16:06:29 -209.455173 0.5154 BFGS: 10 16:06:29 -209.562527 0.5072 BFGS: 11 16:06:29 -209.681031 0.5097 BFGS: 12 16:06:30 -209.792219 0.5175 BFGS: 13 16:06:30 -209.890198 0.4196 BFGS: 14 16:06:30 -209.945437 0.4053 BFGS: 15 16:06:30 -209.991885 0.5448 BFGS: 16 16:06:30 -210.054695 0.6758 BFGS: 17 16:06:30 -210.091345 0.6841 BFGS: 18 16:06:30 -210.154484 0.6711 BFGS: 19 16:06:30 -210.214181 0.6265 BFGS: 20 16:06:30 -210.272472 0.5683 BFGS: 21 16:06:30 -210.327988 0.5040 BFGS: 22 16:06:30 -210.380112 0.4599 BFGS: 23 16:06:30 -210.428590 0.4082 BFGS: 24 16:06:30 -210.473218 0.3462 BFGS: 25 16:06:30 -210.513672 0.2747 BFGS: 26 16:06:30 -210.549435 0.2480 BFGS: 27 16:06:30 -210.580204 0.2223 BFGS: 28 16:06:30 -210.603540 0.1843 BFGS: 29 16:06:30 -210.619492 0.1271 BFGS: 30 16:06:30 -210.626152 0.0658 BFGS: 31 16:06:30 -210.628215 0.0742 BFGS: 32 16:06:30 -210.630383 0.1137 BFGS: 33 16:06:30 -210.631419 0.1294 BFGS: 34 16:06:30 -210.633461 0.1458 BFGS: 35 16:06:30 -210.635535 0.1443 BFGS: 36 16:06:30 -210.637535 0.1245 BFGS: 37 16:06:30 -210.639115 0.0988 BFGS: 38 16:06:30 -210.641179 0.0744 BFGS: 39 16:06:30 -210.644640 0.0842 BFGS: 40 16:06:30 -210.648916 0.0849 BFGS: 41 16:06:31 -210.653469 0.0817 BFGS: 42 16:06:31 -210.658200 0.0316 BFGS: 43 16:06:31 -210.659132 0.0193 BFGS: 44 16:06:31 -210.659419 0.0091 BFGS: 45 16:06:31 -210.659448 0.0057 BFGS: 46 16:06:31 -210.659473 0.0023 BFGS: 47 16:06:31 -210.659476 0.0015 BFGS: 48 16:06:31 -210.659477 0.0006 BFGS: 49 16:06:31 -210.659477 0.0002 BFGS: 50 16:06:31 -210.659477 0.0000 BFGS: 51 16:06:31 -210.659477 0.0000 BFGS: 52 16:06:31 -210.659477 0.0000 BFGS: 53 16:06:31 -210.659477 0.0000 BFGS: 54 16:06:31 -210.659477 0.0000 BFGS: 55 16:06:31 -210.659477 0.0000 Minimization converged after 55 steps. Maximum force component: 4.816585624862366e-09 eV/Angstrom Maximum stress component: 2.3436515137259863e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.81502127 0.84432584 0.39266073] [0.15567416 0.97069543 0.39266073] [0.02930457 0.18497873 0.39266073] [0.48168794 0.17765918 0.72599407] [0.82234082 0.30402877 0.72599407] [0.69597123 0.51831206 0.72599407] [0.14835461 0.51099251 0.0593274 ] [0.48900749 0.6373621 0.0593274 ] [0.3626379 0.85164539 0.0593274 ] [0.18497873 0.15567416 0.60733927] [0.84432584 0.02930457 0.60733927] [0.97069543 0.81502127 0.60733927] [0.85164539 0.48900749 0.9406726 ] [0.51099251 0.3626379 0.9406726 ] [0.6373621 0.14835461 0.9406726 ] [0.51831206 0.82234082 0.27400593] [0.17765918 0.69597123 0.27400593] [0.30402877 0.48168794 0.27400593] [1. 1. 0.20958621] [0.66666667 0.33333333 0.54291954] [0.33333333 0.66666667 0.87625288] [1. 1. 0.79041379] [0.66666667 0.33333333 0.12374712] [0.33333333 0.66666667 0.45708046] [0.94424821 0.6604749 0.40744625] [0.3395251 0.28377331 0.40744625] [0.71622669 0.05575179 0.40744625] [0.61091487 0.99380823 0.74077958] [0.00619177 0.61710664 0.74077958] [0.38289336 0.38908513 0.74077958] [0.27758154 0.32714156 0.07411292] [0.67285844 0.95043998 0.07411292] [0.04956002 0.72241846 0.07411292] [0.05575179 0.3395251 0.59255375] [0.6604749 0.71622669 0.59255375] [0.28377331 0.94424821 0.59255375] [0.72241846 0.67285844 0.92588708] [0.32714156 0.04956002 0.92588708] [0.95043998 0.27758154 0.92588708] [0.38908513 0.00619177 0.25922042] [0.99380823 0.38289336 0.25922042] [0.61710664 0.61091487 0.25922042]] cellpar = Cell([[9.544176344954387, -1.8957020731900635e-13, -1.0903579473327378e-17], [-4.772088172477029, 8.26549917292911, -1.1885117265791149e-17], [-1.2849447627268495e-17, 5.444360658240429e-16, 11.06724205402589]]) forces = [[-1.20036650e-09 -2.62507675e-09 4.81658562e-09] [ 2.87356640e-09 2.72990497e-10 4.81658562e-09] [-1.67319991e-09 2.35208626e-09 4.81658562e-09] [-1.20036650e-09 -2.62507675e-09 4.81658562e-09] [ 2.87356640e-09 2.72990497e-10 4.81658562e-09] [-1.67319991e-09 2.35208626e-09 4.81658562e-09] [-1.20036650e-09 -2.62507675e-09 4.81658562e-09] [ 2.87356640e-09 2.72990497e-10 4.81658562e-09] [-1.67319991e-09 2.35208626e-09 4.81658562e-09] [ 1.20036650e-09 2.62507675e-09 -4.81658562e-09] [-2.87356640e-09 -2.72990497e-10 -4.81658562e-09] [ 1.67319991e-09 -2.35208626e-09 -4.81658562e-09] [ 1.20036650e-09 2.62507675e-09 -4.81658562e-09] [-2.87356640e-09 -2.72990497e-10 -4.81658562e-09] [ 1.67319991e-09 -2.35208626e-09 -4.81658562e-09] [ 1.20036650e-09 2.62507675e-09 -4.81658562e-09] [-2.87356640e-09 -2.72990497e-10 -4.81658562e-09] [ 1.67319991e-09 -2.35208626e-09 -4.81658562e-09] [ 1.17047038e-27 -4.96301769e-26 -1.00884783e-09] [ 1.17062723e-27 -4.96300864e-26 -1.00884783e-09] [ 1.17130694e-27 -4.96316259e-26 -1.00884783e-09] [-1.17130694e-27 4.96287280e-26 1.00884783e-09] [-1.17130694e-27 4.96287280e-26 1.00884783e-09] [-1.17088866e-27 4.96280035e-26 1.00884783e-09] [-1.13710834e-09 7.34809723e-10 1.24328637e-09] [-6.78097180e-11 -1.35216957e-09 1.24328637e-09] [ 1.20491806e-09 6.17359846e-10 1.24328637e-09] [-1.13710834e-09 7.34809723e-10 1.24328637e-09] [-6.78097180e-11 -1.35216957e-09 1.24328637e-09] [ 1.20491806e-09 6.17359846e-10 1.24328637e-09] [-1.13710834e-09 7.34809723e-10 1.24328637e-09] [-6.78097180e-11 -1.35216957e-09 1.24328637e-09] [ 1.20491806e-09 6.17359846e-10 1.24328637e-09] [ 1.13710834e-09 -7.34809723e-10 -1.24328637e-09] [ 6.78097180e-11 1.35216957e-09 -1.24328637e-09] [-1.20491806e-09 -6.17359846e-10 -1.24328637e-09] [ 1.13710834e-09 -7.34809723e-10 -1.24328637e-09] [ 6.78097180e-11 1.35216957e-09 -1.24328637e-09] [-1.20491806e-09 -6.17359846e-10 -1.24328637e-09] [ 1.13710834e-09 -7.34809723e-10 -1.24328637e-09] [ 6.78097180e-11 1.35216957e-09 -1.24328637e-09] [-1.20491806e-09 -6.17359846e-10 -1.24328637e-09]] stress = [-2.28046991e-11 -2.28046991e-11 2.34365151e-11 3.82426292e-27 9.19410690e-28 -6.83139508e-27] energy per atom = -5.015701828342345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0