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 09:17:33 -189.830694 1.6327 BFGS: 1 09:17:33 -190.114397 1.6272 BFGS: 2 09:17:33 -190.565490 1.6191 BFGS: 3 09:17:33 -190.881535 1.5945 BFGS: 4 09:17:33 -191.110139 1.5534 BFGS: 5 09:17:33 -191.282700 1.5007 BFGS: 6 09:17:33 -191.419910 1.4405 BFGS: 7 09:17:33 -191.535694 1.3755 BFGS: 8 09:17:33 -191.638924 1.3077 BFGS: 9 09:17:33 -191.734422 1.2380 BFGS: 10 09:17:33 -191.824639 1.1671 BFGS: 11 09:17:33 -191.910640 1.0955 BFGS: 12 09:17:33 -191.992713 1.0233 BFGS: 13 09:17:33 -192.070736 0.9506 BFGS: 14 09:17:33 -192.144394 0.8774 BFGS: 15 09:17:33 -192.213536 0.8134 BFGS: 16 09:17:33 -192.278463 0.7536 BFGS: 17 09:17:33 -192.338866 0.6939 BFGS: 18 09:17:33 -192.394415 0.6341 BFGS: 19 09:17:33 -192.444787 0.5743 BFGS: 20 09:17:33 -192.489700 0.5144 BFGS: 21 09:17:33 -192.528932 0.4545 BFGS: 22 09:17:33 -192.562352 0.3949 BFGS: 23 09:17:33 -192.589959 0.3359 BFGS: 24 09:17:33 -192.611975 0.2781 BFGS: 25 09:17:33 -192.629045 0.2226 BFGS: 26 09:17:33 -192.642798 0.2106 BFGS: 27 09:17:33 -192.654914 0.2050 BFGS: 28 09:17:33 -192.671435 0.1851 BFGS: 29 09:17:33 -192.688252 0.1637 BFGS: 30 09:17:33 -192.700278 0.1783 BFGS: 31 09:17:33 -192.709404 0.1808 BFGS: 32 09:17:33 -192.718776 0.1538 BFGS: 33 09:17:33 -192.727212 0.1668 BFGS: 34 09:17:33 -192.734889 0.1765 BFGS: 35 09:17:33 -192.742919 0.1784 BFGS: 36 09:17:33 -192.751822 0.1708 BFGS: 37 09:17:33 -192.761874 0.1508 BFGS: 38 09:17:33 -192.773020 0.1109 BFGS: 39 09:17:33 -192.781130 0.0776 BFGS: 40 09:17:33 -192.785117 0.0727 BFGS: 41 09:17:33 -192.787379 0.0537 BFGS: 42 09:17:33 -192.788403 0.0338 BFGS: 43 09:17:33 -192.789188 0.0270 BFGS: 44 09:17:33 -192.789660 0.0211 BFGS: 45 09:17:33 -192.789848 0.0177 BFGS: 46 09:17:33 -192.789968 0.0128 BFGS: 47 09:17:33 -192.790116 0.0102 BFGS: 48 09:17:33 -192.790267 0.0112 BFGS: 49 09:17:33 -192.790377 0.0120 BFGS: 50 09:17:33 -192.790440 0.0100 BFGS: 51 09:17:33 -192.790485 0.0064 BFGS: 52 09:17:33 -192.790518 0.0038 BFGS: 53 09:17:33 -192.790532 0.0033 BFGS: 54 09:17:33 -192.790536 0.0021 BFGS: 55 09:17:33 -192.790537 0.0012 BFGS: 56 09:17:33 -192.790538 0.0011 BFGS: 57 09:17:33 -192.790539 0.0008 BFGS: 58 09:17:33 -192.790539 0.0009 BFGS: 59 09:17:33 -192.790539 0.0006 BFGS: 60 09:17:33 -192.790539 0.0005 BFGS: 61 09:17:33 -192.790540 0.0005 BFGS: 62 09:17:33 -192.790540 0.0005 BFGS: 63 09:17:33 -192.790540 0.0004 BFGS: 64 09:17:33 -192.790540 0.0003 BFGS: 65 09:17:33 -192.790540 0.0002 BFGS: 66 09:17:33 -192.790540 0.0001 BFGS: 67 09:17:33 -192.790540 0.0001 BFGS: 68 09:17:33 -192.790540 0.0001 BFGS: 69 09:17:33 -192.790540 0.0000 BFGS: 70 09:17:33 -192.790540 0.0000 BFGS: 71 09:17:33 -192.790540 0.0000 BFGS: 72 09:17:33 -192.790540 0.0000 BFGS: 73 09:17:33 -192.790540 0.0000 BFGS: 74 09:17:33 -192.790540 0.0000 BFGS: 75 09:17:33 -192.790540 0.0000 BFGS: 76 09:17:33 -192.790540 0.0000 BFGS: 77 09:17:33 -192.790540 0.0000 BFGS: 78 09:17:33 -192.790540 0.0000 BFGS: 79 09:17:33 -192.790540 0.0000 BFGS: 80 09:17:33 -192.790540 0.0000 BFGS: 81 09:17:33 -192.790540 0.0000 BFGS: 82 09:17:33 -192.790540 0.0000 BFGS: 83 09:17:33 -192.790540 0.0000 BFGS: 84 09:17:33 -192.790540 0.0000 BFGS: 85 09:17:33 -192.790540 0.0000 Minimization converged after 85 steps. Maximum force component: 6.672857420265964e-09 eV/Angstrom Maximum stress component: 7.118064547482124e-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, -3.5995081877207945e-18, 2.8612625670472127e-37], [3.599508187720792e-18, 10.234135375631503, 1.8132802944192074e-18], [1.5737360659063196e-37, 9.478106343405115e-19, 4.983201662937586]]) forces = [[-3.45691998e-10 1.50018850e-10 -1.47520578e-09] [ 3.45691998e-10 -1.50018850e-10 -1.47520578e-09] [-1.50018850e-10 -3.45691998e-10 -1.47520578e-09] [ 1.50018850e-10 3.45691998e-10 -1.47520578e-09] [ 3.45691998e-10 -1.50018850e-10 1.47520578e-09] [-3.45691998e-10 1.50018850e-10 1.47520578e-09] [ 1.50018850e-10 3.45691998e-10 1.47520578e-09] [-1.50018850e-10 -3.45691998e-10 1.47520578e-09] [ 6.67285742e-09 -5.09894551e-09 -4.56215870e-09] [-6.67285742e-09 5.09894551e-09 -4.56215870e-09] [ 5.09894551e-09 6.67285742e-09 -4.56215870e-09] [-5.09894551e-09 -6.67285742e-09 -4.56215870e-09] [-6.67285742e-09 5.09894551e-09 4.56215870e-09] [ 6.67285742e-09 -5.09894551e-09 4.56215870e-09] [-5.09894551e-09 -6.67285742e-09 4.56215870e-09] [ 5.09894551e-09 6.67285742e-09 4.56215870e-09] [-6.08684987e-09 -5.34373398e-09 -5.95231242e-09] [ 6.08684987e-09 5.34373398e-09 -5.95231242e-09] [ 5.34373398e-09 -6.08684987e-09 -5.95231242e-09] [-5.34373398e-09 6.08684987e-09 -5.95231242e-09] [ 6.08684987e-09 5.34373398e-09 5.95231242e-09] [-6.08684987e-09 -5.34373398e-09 5.95231242e-09] [-5.34373398e-09 6.08684987e-09 5.95231242e-09] [ 5.34373398e-09 -6.08684987e-09 5.95231242e-09] [ 1.45106686e-09 7.99022272e-10 -8.70213990e-10] [-1.45106686e-09 -7.99022272e-10 -8.70213990e-10] [-7.99022272e-10 1.45106686e-09 -8.70213990e-10] [ 7.99022272e-10 -1.45106686e-09 -8.70213990e-10] [-1.45106686e-09 -7.99022272e-10 8.70213990e-10] [ 1.45106686e-09 7.99022272e-10 8.70213990e-10] [ 7.99022272e-10 -1.45106686e-09 8.70213990e-10] [-7.99022272e-10 1.45106686e-09 8.70213990e-10]] stress = [-4.49030181e-11 -4.49030181e-11 7.11806455e-11 -1.84387063e-30 9.66764803e-34 1.50635771e-32] energy per atom = -6.02470437656653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0