element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:55:58 -108.579115 1.671047 BFGS: 1 17:55:58 -108.794527 1.669928 BFGS: 2 17:55:59 -109.208540 1.643248 BFGS: 3 17:55:59 -109.577684 1.581876 BFGS: 4 17:55:59 -109.895249 1.489453 BFGS: 5 17:55:59 -110.149078 1.363289 BFGS: 6 17:56:00 -110.344831 1.252188 BFGS: 7 17:56:00 -110.510479 1.144850 BFGS: 8 17:56:00 -110.670234 1.035789 BFGS: 9 17:56:00 -110.826167 0.928405 BFGS: 10 17:56:00 -110.975662 0.832781 BFGS: 11 17:56:01 -111.115603 0.765214 BFGS: 12 17:56:01 -111.238848 0.708540 BFGS: 13 17:56:01 -111.350296 0.656439 BFGS: 14 17:56:01 -111.451213 0.603236 BFGS: 15 17:56:01 -111.541704 0.548915 BFGS: 16 17:56:02 -111.621820 0.493468 BFGS: 17 17:56:02 -111.691582 0.436894 BFGS: 18 17:56:02 -111.751001 0.379198 BFGS: 19 17:56:02 -111.800091 0.320396 BFGS: 20 17:56:02 -111.838903 0.260525 BFGS: 21 17:56:02 -111.867579 0.199661 BFGS: 22 17:56:03 -111.886512 0.137986 BFGS: 23 17:56:03 -111.896967 0.142253 BFGS: 24 17:56:03 -111.901819 0.139742 BFGS: 25 17:56:03 -111.914714 0.135300 BFGS: 26 17:56:04 -111.919294 0.110776 BFGS: 27 17:56:04 -111.922250 0.092018 BFGS: 28 17:56:05 -111.925238 0.103825 BFGS: 29 17:56:06 -111.931597 0.129737 BFGS: 30 17:56:06 -111.940161 0.137246 BFGS: 31 17:56:06 -111.948529 0.117434 BFGS: 32 17:56:07 -111.953555 0.111317 BFGS: 33 17:56:07 -111.956383 0.074784 BFGS: 34 17:56:07 -111.958202 0.043597 BFGS: 35 17:56:08 -111.959122 0.034067 BFGS: 36 17:56:08 -111.959431 0.024308 BFGS: 37 17:56:08 -111.959558 0.018726 BFGS: 38 17:56:09 -111.959659 0.015276 BFGS: 39 17:56:09 -111.959721 0.014813 BFGS: 40 17:56:09 -111.959745 0.015894 BFGS: 41 17:56:09 -111.959759 0.016636 BFGS: 42 17:56:09 -111.959784 0.016944 BFGS: 43 17:56:09 -111.959832 0.015734 BFGS: 44 17:56:09 -111.959903 0.012507 BFGS: 45 17:56:09 -111.959966 0.013475 BFGS: 46 17:56:10 -111.959996 0.010465 BFGS: 47 17:56:10 -111.960007 0.007113 BFGS: 48 17:56:10 -111.960015 0.003795 BFGS: 49 17:56:10 -111.960024 0.002509 BFGS: 50 17:56:10 -111.960028 0.001635 BFGS: 51 17:56:10 -111.960029 0.000698 BFGS: 52 17:56:11 -111.960029 0.000459 BFGS: 53 17:56:11 -111.960029 0.000311 BFGS: 54 17:56:11 -111.960029 0.000145 BFGS: 55 17:56:11 -111.960029 0.000102 BFGS: 56 17:56:11 -111.960029 0.000036 BFGS: 57 17:56:12 -111.960029 0.000009 BFGS: 58 17:56:12 -111.960029 0.000002 BFGS: 59 17:56:12 -111.960029 0.000000 BFGS: 60 17:56:12 -111.960029 0.000000 BFGS: 61 17:56:12 -111.960029 0.000000 Minimization converged after 61 steps. Maximum force component: 2.6002204391376032e-09 eV/Angstrom Maximum stress component: 7.431207398189028e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.01112248e-01 4.01112248e-01 0.00000000e+00] [5.98887752e-01 5.98887752e-01 4.28445781e-33] [9.88877519e-02 9.01112248e-01 5.00000000e-01] [9.01112248e-01 9.88877519e-02 5.00000000e-01] [4.69587394e-01 1.33651276e-01 0.00000000e+00] [5.30412606e-01 8.66348724e-01 0.00000000e+00] [3.66348724e-01 9.69587394e-01 5.00000000e-01] [6.33651276e-01 3.04126064e-02 5.00000000e-01] [3.04126064e-02 6.33651276e-01 5.00000000e-01] [9.69587394e-01 3.66348724e-01 5.00000000e-01] [1.33651276e-01 4.69587394e-01 0.00000000e+00] [8.66348724e-01 5.30412606e-01 0.00000000e+00] [7.50063114e-01 5.49650882e-02 6.52967849e-33] [2.49936886e-01 9.45034912e-01 0.00000000e+00] [4.45034912e-01 2.50063114e-01 5.00000000e-01] [5.54965088e-01 7.49936886e-01 5.00000000e-01] [7.49936886e-01 5.54965088e-01 5.00000000e-01] [2.50063114e-01 4.45034912e-01 5.00000000e-01] [5.49650882e-02 7.50063114e-01 0.00000000e+00] [9.45034912e-01 2.49936886e-01 6.34429330e-33] [1.90882079e-01 1.90882079e-01 2.52846597e-01] [8.09117921e-01 8.09117921e-01 2.52846597e-01] [3.09117921e-01 6.90882079e-01 7.52846597e-01] [6.90882079e-01 3.09117921e-01 7.52846597e-01] [3.09117921e-01 6.90882079e-01 2.47153403e-01] [6.90882079e-01 3.09117921e-01 2.47153403e-01] [1.90882079e-01 1.90882079e-01 7.47153403e-01] [8.09117921e-01 8.09117921e-01 7.47153403e-01]] cellpar = Cell([[8.723784177023749, -2.8218966039341067e-36, -5.819654827896896e-33], [2.4243242382020688e-36, 8.723784177023745, 1.1073138499456508e-17], [-1.863201057431068e-31, 5.812131340197678e-18, 4.67496059236178]]) forces = [[-7.13082822e-11 -7.13082822e-11 -9.05695467e-29] [ 7.13082822e-11 7.13082822e-11 9.04543000e-29] [ 7.13082822e-11 -7.13082822e-11 -9.04543000e-29] [-7.13082822e-11 7.13082822e-11 9.04254884e-29] [-5.25594226e-10 1.26946544e-09 1.61133819e-27] [ 5.25594226e-10 -1.26946544e-09 -1.61122294e-27] [-1.26946544e-09 -5.25594226e-10 -6.67196739e-28] [ 1.26946544e-09 5.25594226e-10 6.67139116e-28] [ 5.25594226e-10 1.26946544e-09 1.61125175e-27] [-5.25594226e-10 -1.26946544e-09 -1.61133819e-27] [ 1.26946544e-09 -5.25594226e-10 -6.67139116e-28] [-1.26946544e-09 5.25594226e-10 6.67196739e-28] [ 1.45511966e-09 -7.51196987e-10 -9.53612961e-28] [-1.45511966e-09 7.51196987e-10 9.53612961e-28] [ 7.51196987e-10 1.45511966e-09 1.84693231e-27] [-7.51196987e-10 -1.45511966e-09 -1.84696112e-27] [-1.45511966e-09 -7.51196987e-10 -9.53526526e-28] [ 1.45511966e-09 7.51196987e-10 9.53526526e-28] [-7.51196987e-10 1.45511966e-09 1.84687469e-27] [ 7.51196987e-10 -1.45511966e-09 -1.84687469e-27] [-3.97428170e-10 -3.97428170e-10 -2.60022044e-09] [ 3.97428170e-10 3.97428170e-10 -2.60022044e-09] [ 3.97428170e-10 -3.97428170e-10 -2.60022044e-09] [-3.97428170e-10 3.97428170e-10 -2.60022044e-09] [ 3.97428170e-10 -3.97428170e-10 2.60022044e-09] [-3.97428170e-10 3.97428170e-10 2.60022044e-09] [-3.97428170e-10 -3.97428170e-10 2.60022044e-09] [ 3.97428170e-10 3.97428170e-10 2.60022044e-09]] stress = [-7.43120740e-11 -7.43120740e-11 -6.81034342e-11 -1.74512500e-26 -2.18223514e-42 -2.07502656e-58] energy per atom = -3.998572466495523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0