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 10:33:44 -205.526940 2.458772 BFGS: 1 10:33:45 -206.868262 1.625365 BFGS: 2 10:33:45 -207.920649 0.652404 BFGS: 3 10:33:46 -208.243329 0.623268 BFGS: 4 10:33:46 -208.418050 0.632528 BFGS: 5 10:33:47 -208.784521 0.616656 BFGS: 6 10:33:48 -209.121642 0.572344 BFGS: 7 10:33:48 -209.059349 0.908356 BFGS: 8 10:33:49 -209.337538 0.485215 BFGS: 9 10:33:49 -209.455173 0.515391 BFGS: 10 10:33:50 -209.562527 0.507234 BFGS: 11 10:33:50 -209.681031 0.509690 BFGS: 12 10:33:50 -209.792219 0.517548 BFGS: 13 10:33:51 -209.890198 0.419574 BFGS: 14 10:33:51 -209.945437 0.405304 BFGS: 15 10:33:52 -209.991885 0.544814 BFGS: 16 10:33:52 -210.054695 0.675782 BFGS: 17 10:33:52 -210.091345 0.684087 BFGS: 18 10:33:53 -210.154484 0.671055 BFGS: 19 10:33:53 -210.214181 0.626534 BFGS: 20 10:33:53 -210.272472 0.568303 BFGS: 21 10:33:53 -210.327988 0.503999 BFGS: 22 10:33:53 -210.380112 0.459873 BFGS: 23 10:33:53 -210.428590 0.408193 BFGS: 24 10:33:54 -210.473218 0.346170 BFGS: 25 10:33:54 -210.513672 0.274651 BFGS: 26 10:33:54 -210.549435 0.247956 BFGS: 27 10:33:54 -210.580204 0.222338 BFGS: 28 10:33:55 -210.603540 0.184291 BFGS: 29 10:33:56 -210.619492 0.127101 BFGS: 30 10:33:56 -210.626152 0.065760 BFGS: 31 10:33:57 -210.628215 0.074184 BFGS: 32 10:33:57 -210.630383 0.113677 BFGS: 33 10:33:58 -210.631419 0.129388 BFGS: 34 10:33:58 -210.633461 0.145753 BFGS: 35 10:33:58 -210.635535 0.144326 BFGS: 36 10:33:58 -210.637535 0.124513 BFGS: 37 10:33:58 -210.639115 0.098841 BFGS: 38 10:33:58 -210.641179 0.074371 BFGS: 39 10:33:58 -210.644640 0.084178 BFGS: 40 10:33:58 -210.648916 0.084856 BFGS: 41 10:33:58 -210.653469 0.081690 BFGS: 42 10:33:58 -210.658200 0.031587 BFGS: 43 10:33:58 -210.659132 0.019333 BFGS: 44 10:33:58 -210.659419 0.009085 BFGS: 45 10:33:58 -210.659448 0.005691 BFGS: 46 10:33:58 -210.659473 0.002276 BFGS: 47 10:33:58 -210.659476 0.001464 BFGS: 48 10:33:58 -210.659477 0.000580 BFGS: 49 10:33:59 -210.659477 0.000246 BFGS: 50 10:33:59 -210.659477 0.000040 BFGS: 51 10:33:59 -210.659477 0.000005 BFGS: 52 10:34:00 -210.659477 0.000001 BFGS: 53 10:34:00 -210.659477 0.000000 BFGS: 54 10:34:00 -210.659477 0.000000 BFGS: 55 10:34:00 -210.659477 0.000000 Minimization converged after 55 steps. Maximum force component: 4.8165476633423455e-09 eV/Angstrom Maximum stress component: 2.3439170316071267e-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. 0. 0.20958621] [0.66666667 0.33333333 0.54291954] [0.33333333 0.66666667 0.87625288] [1. 0. 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([[9.544176344954392, 1.0890288305611541e-13, -1.0903579473342397e-17], [-4.772088172477293, 8.265499172928962, -1.1885117265784473e-17], [-1.2849447627268718e-17, 5.444360658240417e-16, 11.067242054025893]]) forces = [[-1.20040034e-09 -2.62509064e-09 4.81654766e-09] [ 2.87359535e-09 2.72968131e-10 4.81654766e-09] [-1.67319501e-09 2.35212251e-09 4.81654766e-09] [-1.20040034e-09 -2.62509064e-09 4.81654766e-09] [ 2.87359535e-09 2.72968131e-10 4.81654766e-09] [-1.67319501e-09 2.35212251e-09 4.81654766e-09] [-1.20040034e-09 -2.62509064e-09 4.81654766e-09] [ 2.87359535e-09 2.72968131e-10 4.81654766e-09] [-1.67319501e-09 2.35212251e-09 4.81654766e-09] [ 1.20040034e-09 2.62509064e-09 -4.81654766e-09] [-2.87359535e-09 -2.72968131e-10 -4.81654766e-09] [ 1.67319501e-09 -2.35212251e-09 -4.81654766e-09] [ 1.20040034e-09 2.62509064e-09 -4.81654766e-09] [-2.87359535e-09 -2.72968131e-10 -4.81654766e-09] [ 1.67319501e-09 -2.35212251e-09 -4.81654766e-09] [ 1.20040034e-09 2.62509064e-09 -4.81654766e-09] [-2.87359535e-09 -2.72968131e-10 -4.81654766e-09] [ 1.67319501e-09 -2.35212251e-09 -4.81654766e-09] [ 1.17147267e-27 -4.96265267e-26 -1.00881045e-09] [ 1.17168181e-27 -4.96261644e-26 -1.00881045e-09] [ 1.17335493e-27 -4.96276134e-26 -1.00881045e-09] [-1.17168181e-27 4.96261644e-26 1.00881045e-09] [-1.17272751e-27 4.96265267e-26 1.00881045e-09] [-1.17335493e-27 4.96276134e-26 1.00881045e-09] [-1.13710585e-09 7.34808127e-10 1.24330251e-09] [-6.78095786e-11 -1.35216662e-09 1.24330251e-09] [ 1.20491543e-09 6.17358491e-10 1.24330251e-09] [-1.13710585e-09 7.34808127e-10 1.24330251e-09] [-6.78095786e-11 -1.35216662e-09 1.24330251e-09] [ 1.20491543e-09 6.17358491e-10 1.24330251e-09] [-1.13710585e-09 7.34808127e-10 1.24330251e-09] [-6.78095786e-11 -1.35216662e-09 1.24330251e-09] [ 1.20491543e-09 6.17358491e-10 1.24330251e-09] [ 1.13710585e-09 -7.34808127e-10 -1.24330251e-09] [ 6.78095786e-11 1.35216662e-09 -1.24330251e-09] [-1.20491543e-09 -6.17358491e-10 -1.24330251e-09] [ 1.13710585e-09 -7.34808127e-10 -1.24330251e-09] [ 6.78095786e-11 1.35216662e-09 -1.24330251e-09] [-1.20491543e-09 -6.17358491e-10 -1.24330251e-09] [ 1.13710585e-09 -7.34808127e-10 -1.24330251e-09] [ 6.78095786e-11 1.35216662e-09 -1.24330251e-09] [-1.20491543e-09 -6.17358491e-10 -1.24330251e-09]] stress = [-2.28022696e-11 -2.28022696e-11 2.34391703e-11 3.82443807e-27 9.19520672e-28 -4.12134240e-28] energy per atom = -5.015701828342344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0