element(s): ['Si', 'Ti'] AFLOW prototype label: AB3_tP32_86_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2991', '0.51138449', '0.54576926', '0.7899322', '0.036132919', '0.66811534', '0.14490656', '0.71630691', '0.60429086', '0.77971608', '0.53189166', '0.57101657', '0.0335584', '0.23325734'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.29576926 0.5399322 0.28613292] [0.41811534 0.89490656 0.96630691] [0.35429086 0.52971608 0.78189166] [0.32101657 0.7835584 0.48325734]] spacegroup = 86 cell = [[10.2991, 0, 0], [0, 10.2991, 0], [0, 0, 5.2668]] ========================================= Step Time Energy fmax BFGS: 0 15:52:48 -189.830694 1.632675 BFGS: 1 15:52:48 -190.114397 1.627232 BFGS: 2 15:52:48 -190.565490 1.619106 BFGS: 3 15:52:48 -190.881535 1.594499 BFGS: 4 15:52:48 -191.110139 1.553351 BFGS: 5 15:52:48 -191.282700 1.500686 BFGS: 6 15:52:48 -191.419910 1.440512 BFGS: 7 15:52:48 -191.535694 1.375542 BFGS: 8 15:52:48 -191.638924 1.307658 BFGS: 9 15:52:48 -191.734422 1.237950 BFGS: 10 15:52:48 -191.824639 1.167111 BFGS: 11 15:52:48 -191.910640 1.095507 BFGS: 12 15:52:48 -191.992713 1.023312 BFGS: 13 15:52:48 -192.070736 0.950595 BFGS: 14 15:52:48 -192.144394 0.877378 BFGS: 15 15:52:48 -192.213536 0.813438 BFGS: 16 15:52:48 -192.278463 0.753649 BFGS: 17 15:52:48 -192.338866 0.693902 BFGS: 18 15:52:48 -192.394415 0.634114 BFGS: 19 15:52:48 -192.444787 0.574256 BFGS: 20 15:52:48 -192.489700 0.514357 BFGS: 21 15:52:48 -192.528932 0.454517 BFGS: 22 15:52:48 -192.562352 0.394931 BFGS: 23 15:52:48 -192.589959 0.335935 BFGS: 24 15:52:48 -192.611975 0.278114 BFGS: 25 15:52:48 -192.629045 0.222572 BFGS: 26 15:52:48 -192.642798 0.210575 BFGS: 27 15:52:48 -192.654914 0.205013 BFGS: 28 15:52:48 -192.671435 0.185102 BFGS: 29 15:52:49 -192.688252 0.163707 BFGS: 30 15:52:49 -192.700278 0.178296 BFGS: 31 15:52:49 -192.709404 0.180816 BFGS: 32 15:52:49 -192.718776 0.153830 BFGS: 33 15:52:49 -192.727212 0.166823 BFGS: 34 15:52:49 -192.734889 0.176513 BFGS: 35 15:52:49 -192.742919 0.178438 BFGS: 36 15:52:49 -192.751822 0.170821 BFGS: 37 15:52:49 -192.761874 0.150788 BFGS: 38 15:52:49 -192.773020 0.110934 BFGS: 39 15:52:49 -192.781130 0.077607 BFGS: 40 15:52:49 -192.785117 0.072733 BFGS: 41 15:52:49 -192.787379 0.053697 BFGS: 42 15:52:49 -192.788403 0.033815 BFGS: 43 15:52:49 -192.789188 0.026961 BFGS: 44 15:52:49 -192.789660 0.021085 BFGS: 45 15:52:49 -192.789848 0.017695 BFGS: 46 15:52:49 -192.789968 0.012798 BFGS: 47 15:52:49 -192.790116 0.010228 BFGS: 48 15:52:49 -192.790267 0.011185 BFGS: 49 15:52:49 -192.790377 0.011955 BFGS: 50 15:52:49 -192.790440 0.009972 BFGS: 51 15:52:49 -192.790485 0.006420 BFGS: 52 15:52:49 -192.790518 0.003809 BFGS: 53 15:52:49 -192.790532 0.003295 BFGS: 54 15:52:49 -192.790536 0.002076 BFGS: 55 15:52:49 -192.790537 0.001201 BFGS: 56 15:52:49 -192.790538 0.001065 BFGS: 57 15:52:49 -192.790539 0.000819 BFGS: 58 15:52:49 -192.790539 0.000862 BFGS: 59 15:52:49 -192.790539 0.000606 BFGS: 60 15:52:49 -192.790539 0.000497 BFGS: 61 15:52:49 -192.790540 0.000529 BFGS: 62 15:52:49 -192.790540 0.000494 BFGS: 63 15:52:49 -192.790540 0.000365 BFGS: 64 15:52:49 -192.790540 0.000283 BFGS: 65 15:52:49 -192.790540 0.000183 BFGS: 66 15:52:49 -192.790540 0.000133 BFGS: 67 15:52:49 -192.790540 0.000093 BFGS: 68 15:52:49 -192.790540 0.000064 BFGS: 69 15:52:49 -192.790540 0.000048 BFGS: 70 15:52:49 -192.790540 0.000025 BFGS: 71 15:52:49 -192.790540 0.000009 BFGS: 72 15:52:49 -192.790540 0.000003 BFGS: 73 15:52:49 -192.790540 0.000001 BFGS: 74 15:52:49 -192.790540 0.000000 BFGS: 75 15:52:49 -192.790540 0.000000 BFGS: 76 15:52:49 -192.790540 0.000000 BFGS: 77 15:52:49 -192.790540 0.000000 BFGS: 78 15:52:49 -192.790540 0.000000 BFGS: 79 15:52:49 -192.790540 0.000000 BFGS: 80 15:52:49 -192.790540 0.000000 BFGS: 81 15:52:49 -192.790540 0.000000 BFGS: 82 15:52:49 -192.790540 0.000000 BFGS: 83 15:52:49 -192.790540 0.000000 BFGS: 84 15:52:49 -192.790540 0.000000 BFGS: 85 15:52:49 -192.790540 0.000000 Minimization converged after 85 steps. Maximum force component: 6.672848486006383e-09 eV/Angstrom Maximum stress component: 7.118096369744019e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.29312385 0.54588315 0.26854849] [0.70687615 0.45411685 0.26854849] [0.95411685 0.79312385 0.76854849] [0.04588315 0.20687615 0.76854849] [0.20687615 0.95411685 0.23145151] [0.79312385 0.04588315 0.23145151] [0.54588315 0.70687615 0.73145151] [0.45411685 0.29312385 0.73145151] [0.41944296 0.88959859 0.98727456] [0.58055704 0.11040141 0.98727456] [0.61040141 0.91944296 0.48727456] [0.38959859 0.08055704 0.48727456] [0.08055704 0.61040141 0.51272544] [0.91944296 0.38959859 0.51272544] [0.88959859 0.58055704 0.01272544] [0.11040141 0.41944296 0.01272544] [0.36359052 0.5305569 0.76633006] [0.63640948 0.4694431 0.76633006] [0.9694431 0.86359052 0.26633006] [0.0305569 0.13640948 0.26633006] [0.13640948 0.9694431 0.73366994] [0.86359052 0.0305569 0.73366994] [0.5305569 0.63640948 0.23366994] [0.4694431 0.36359052 0.23366994] [0.32894038 0.77545781 0.49470758] [0.67105962 0.22454219 0.49470758] [0.72454219 0.82894038 0.99470758] [0.27545781 0.17105962 0.99470758] [0.17105962 0.72454219 0.00529242] [0.82894038 0.27545781 0.00529242] [0.77545781 0.67105962 0.50529242] [0.22454219 0.32894038 0.50529242]] cellpar = Cell([[10.234135375631508, -2.5673804746248355e-18, -3.339547424691431e-35], [2.5673804746248355e-18, 10.234135375631507, 6.074153479531636e-19], [1.713597553017967e-35, 3.1260539797925605e-19, 4.983201662937586]]) forces = [[-3.45692408e-10 1.50022498e-10 -1.47519448e-09] [ 3.45692408e-10 -1.50022498e-10 -1.47519448e-09] [-1.50022498e-10 -3.45692408e-10 -1.47519448e-09] [ 1.50022498e-10 3.45692408e-10 -1.47519448e-09] [ 3.45692408e-10 -1.50022498e-10 1.47519448e-09] [-3.45692408e-10 1.50022498e-10 1.47519448e-09] [ 1.50022498e-10 3.45692408e-10 1.47519448e-09] [-1.50022498e-10 -3.45692408e-10 1.47519448e-09] [ 6.67284849e-09 -5.09893920e-09 -4.56215563e-09] [-6.67284849e-09 5.09893920e-09 -4.56215563e-09] [ 5.09893920e-09 6.67284849e-09 -4.56215563e-09] [-5.09893920e-09 -6.67284849e-09 -4.56215563e-09] [-6.67284849e-09 5.09893920e-09 4.56215563e-09] [ 6.67284849e-09 -5.09893920e-09 4.56215563e-09] [-5.09893920e-09 -6.67284849e-09 4.56215563e-09] [ 5.09893920e-09 6.67284849e-09 4.56215563e-09] [-6.08683713e-09 -5.34373349e-09 -5.95231102e-09] [ 6.08683713e-09 5.34373349e-09 -5.95231102e-09] [ 5.34373349e-09 -6.08683713e-09 -5.95231102e-09] [-5.34373349e-09 6.08683713e-09 -5.95231102e-09] [ 6.08683713e-09 5.34373349e-09 5.95231102e-09] [-6.08683713e-09 -5.34373349e-09 5.95231102e-09] [-5.34373349e-09 6.08683713e-09 5.95231102e-09] [ 5.34373349e-09 -6.08683713e-09 5.95231102e-09] [ 1.45106931e-09 7.99019588e-10 -8.70215220e-10] [-1.45106931e-09 -7.99019588e-10 -8.70215220e-10] [-7.99019588e-10 1.45106931e-09 -8.70215220e-10] [ 7.99019588e-10 -1.45106931e-09 -8.70215220e-10] [-1.45106931e-09 -7.99019588e-10 8.70215220e-10] [ 1.45106931e-09 7.99019588e-10 8.70215220e-10] [ 7.99019588e-10 -1.45106931e-09 8.70215220e-10] [-7.99019588e-10 1.45106931e-09 8.70215220e-10]] stress = [-4.49023572e-11 -4.49023572e-11 7.11809637e-11 -1.26303061e-27 9.66764803e-34 9.88857806e-46] energy per atom = -6.024704376566528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0