element(s): ['Si', 'Ti'] AFLOW prototype label: A4B5_tP36_92_2b_a2b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8027', '1.8148235', '0.17294861', '0.047131033', '0.30034767', '0.81353835', '0.29500621', '0.35547815', '0.67339978', '0.99771368', '0.14802915', '0.6221496', '0.99919775', '0.3460387', '0.21866225'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.04713103 0.30034767 0.81353835] [0.29500621 0.35547815 0.67339978] [0.17294861 0.17294861 0. ] [0.99771368 0.14802915 0.6221496 ] [0.99919775 0.3460387 0.21866225]] spacegroup = 92 cell = [[6.8027, 0, 0], [0, 6.8027, 0], [0, 0, 12.3457]] ========================================= Step Time Energy fmax BFGS: 0 18:24:07 -226.505970 2.3361 BFGS: 1 18:24:07 -227.451624 1.4499 BFGS: 2 18:24:07 -228.335593 1.0492 BFGS: 3 18:24:07 -228.790130 1.0350 BFGS: 4 18:24:07 -229.051877 0.9780 BFGS: 5 18:24:07 -229.303221 0.8926 BFGS: 6 18:24:07 -229.521123 0.7912 BFGS: 7 18:24:07 -229.707035 0.6806 BFGS: 8 18:24:07 -229.879499 0.6933 BFGS: 9 18:24:07 -230.047769 0.8319 BFGS: 10 18:24:07 -230.217874 0.9422 BFGS: 11 18:24:07 -230.381182 0.9185 BFGS: 12 18:24:07 -230.523311 0.7133 BFGS: 13 18:24:07 -230.645692 0.7499 BFGS: 14 18:24:07 -230.766242 0.6337 BFGS: 15 18:24:07 -230.967184 0.6156 BFGS: 16 18:24:07 -231.087869 0.5695 BFGS: 17 18:24:07 -231.201595 0.5030 BFGS: 18 18:24:07 -231.296609 0.5399 BFGS: 19 18:24:07 -231.387745 0.5775 BFGS: 20 18:24:07 -231.489712 0.5087 BFGS: 21 18:24:07 -231.602849 0.4022 BFGS: 22 18:24:07 -231.681092 0.3370 BFGS: 23 18:24:07 -231.736682 0.2517 BFGS: 24 18:24:07 -231.767394 0.1804 BFGS: 25 18:24:07 -231.777973 0.1135 BFGS: 26 18:24:07 -231.782654 0.0759 BFGS: 27 18:24:07 -231.783796 0.0732 BFGS: 28 18:24:07 -231.784399 0.0696 BFGS: 29 18:24:07 -231.784804 0.0646 BFGS: 30 18:24:07 -231.785146 0.0594 BFGS: 31 18:24:07 -231.785497 0.0540 BFGS: 32 18:24:07 -231.785920 0.0485 BFGS: 33 18:24:07 -231.786400 0.0417 BFGS: 34 18:24:07 -231.786895 0.0343 BFGS: 35 18:24:07 -231.787375 0.0276 BFGS: 36 18:24:07 -231.787828 0.0292 BFGS: 37 18:24:07 -231.788209 0.0236 BFGS: 38 18:24:07 -231.788470 0.0184 BFGS: 39 18:24:07 -231.788628 0.0171 BFGS: 40 18:24:07 -231.788729 0.0146 BFGS: 41 18:24:07 -231.788794 0.0125 BFGS: 42 18:24:07 -231.788837 0.0106 BFGS: 43 18:24:07 -231.788871 0.0092 BFGS: 44 18:24:07 -231.788904 0.0091 BFGS: 45 18:24:07 -231.788936 0.0078 BFGS: 46 18:24:07 -231.788962 0.0045 BFGS: 47 18:24:07 -231.788977 0.0035 BFGS: 48 18:24:07 -231.788984 0.0030 BFGS: 49 18:24:07 -231.788987 0.0024 BFGS: 50 18:24:07 -231.788990 0.0019 BFGS: 51 18:24:07 -231.788992 0.0014 BFGS: 52 18:24:07 -231.788994 0.0015 BFGS: 53 18:24:07 -231.788994 0.0009 BFGS: 54 18:24:07 -231.788995 0.0005 BFGS: 55 18:24:07 -231.788995 0.0003 BFGS: 56 18:24:07 -231.788995 0.0002 BFGS: 57 18:24:07 -231.788995 0.0001 BFGS: 58 18:24:07 -231.788995 0.0000 BFGS: 59 18:24:07 -231.788995 0.0000 BFGS: 60 18:24:07 -231.788995 0.0000 BFGS: 61 18:24:07 -231.788995 0.0000 BFGS: 62 18:24:07 -231.788995 0.0000 BFGS: 63 18:24:07 -231.788995 0.0000 BFGS: 64 18:24:07 -231.788995 0.0000 BFGS: 65 18:24:07 -231.788995 0.0000 BFGS: 66 18:24:07 -231.788995 0.0000 BFGS: 67 18:24:07 -231.788995 0.0000 BFGS: 68 18:24:07 -231.788995 0.0000 BFGS: 69 18:24:07 -231.788995 0.0000 Minimization converged after 69 steps. Maximum force component: 5.945386561539982e-09 eV/Angstrom Maximum stress component: 5.153018380986957e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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'] basis = [[2.44541620e-02 2.61982938e-01 8.11043679e-01] [9.75545838e-01 7.38017062e-01 3.11043679e-01] [2.38017062e-01 5.24454162e-01 6.10436788e-02] [7.61982938e-01 4.75545838e-01 5.61043679e-01] [4.75545838e-01 7.61982938e-01 4.38956321e-01] [5.24454162e-01 2.38017062e-01 9.38956321e-01] [2.61982938e-01 2.44541620e-02 1.88956321e-01] [7.38017062e-01 9.75545838e-01 6.88956321e-01] [3.15298626e-01 3.72823578e-01 6.55143574e-01] [6.84701374e-01 6.27176422e-01 1.55143574e-01] [1.27176422e-01 8.15298626e-01 9.05143574e-01] [8.72823578e-01 1.84701374e-01 4.05143574e-01] [1.84701374e-01 8.72823578e-01 5.94856426e-01] [8.15298626e-01 1.27176422e-01 9.48564257e-02] [3.72823578e-01 3.15298626e-01 3.44856426e-01] [6.27176422e-01 6.84701374e-01 8.44856426e-01] [1.63118971e-01 1.63118971e-01 1.43884659e-16] [8.36881029e-01 8.36881029e-01 5.00000000e-01] [3.36881029e-01 6.63118971e-01 2.50000000e-01] [6.63118971e-01 3.36881029e-01 7.50000000e-01] [3.10858002e-03 1.95960213e-01 6.04067115e-01] [9.96891420e-01 8.04039787e-01 1.04067115e-01] [3.04039787e-01 5.03108580e-01 8.54067115e-01] [6.95960213e-01 4.96891420e-01 3.54067115e-01] [4.96891420e-01 6.95960213e-01 6.45932885e-01] [5.03108580e-01 3.04039787e-01 1.45932885e-01] [1.95960213e-01 3.10858002e-03 3.95932885e-01] [8.04039787e-01 9.96891420e-01 8.95932885e-01] [2.24360734e-02 3.58563149e-01 2.22785315e-01] [9.77563927e-01 6.41436851e-01 7.22785315e-01] [1.41436851e-01 5.22436073e-01 4.72785315e-01] [8.58563149e-01 4.77563927e-01 9.72785315e-01] [4.77563927e-01 8.58563149e-01 2.72146854e-02] [5.22436073e-01 1.41436851e-01 5.27214685e-01] [3.58563149e-01 2.24360734e-02 7.77214685e-01] [6.41436851e-01 9.77563927e-01 2.77214685e-01]] cellpar = Cell([[6.679154726851532, 9.199259122045323e-36, 6.812917892784525e-39], [-4.782778329399995e-36, 6.679154726851543, -8.224522358269303e-18], [-8.599441329680616e-37, -1.4809770054107774e-17, 12.203784989843523]]) forces = [[-3.66667543e-09 1.99779980e-09 1.60991143e-09] [ 3.66667543e-09 -1.99779980e-09 1.60991143e-09] [-1.99779980e-09 -3.66667543e-09 1.60991143e-09] [ 1.99779980e-09 3.66667543e-09 1.60991143e-09] [ 3.66667543e-09 1.99779980e-09 -1.60991143e-09] [-3.66667543e-09 -1.99779980e-09 -1.60991143e-09] [ 1.99779980e-09 -3.66667543e-09 -1.60991143e-09] [-1.99779980e-09 3.66667543e-09 -1.60991143e-09] [-5.27426346e-10 3.03582732e-09 -6.79188681e-10] [ 5.27426346e-10 -3.03582732e-09 -6.79188681e-10] [-3.03582732e-09 -5.27426346e-10 -6.79188681e-10] [ 3.03582732e-09 5.27426346e-10 -6.79188681e-10] [ 5.27426346e-10 3.03582732e-09 6.79188681e-10] [-5.27426346e-10 -3.03582732e-09 6.79188681e-10] [ 3.03582732e-09 -5.27426346e-10 6.79188681e-10] [-3.03582732e-09 5.27426346e-10 6.79188681e-10] [ 5.94538656e-09 5.94538656e-09 -7.32180831e-27] [-5.94538656e-09 -5.94538656e-09 7.32098098e-27] [-5.94538656e-09 5.94538656e-09 -7.32098098e-27] [ 5.94538656e-09 -5.94538656e-09 7.32037928e-27] [-1.67214882e-09 -4.49519219e-10 -3.29738923e-10] [ 1.67214882e-09 4.49519219e-10 -3.29738923e-10] [ 4.49519219e-10 -1.67214882e-09 -3.29738923e-10] [-4.49519219e-10 1.67214882e-09 -3.29738923e-10] [ 1.67214882e-09 -4.49519219e-10 3.29738923e-10] [-1.67214882e-09 4.49519219e-10 3.29738923e-10] [-4.49519219e-10 -1.67214882e-09 3.29738923e-10] [ 4.49519219e-10 1.67214882e-09 3.29738923e-10] [-4.38880501e-10 3.08281686e-09 -7.11545912e-10] [ 4.38880501e-10 -3.08281686e-09 -7.11545912e-10] [-3.08281686e-09 -4.38880501e-10 -7.11545912e-10] [ 3.08281686e-09 4.38880501e-10 -7.11545912e-10] [ 4.38880501e-10 3.08281686e-09 7.11545912e-10] [-4.38880501e-10 -3.08281686e-09 7.11545912e-10] [ 3.08281686e-09 -4.38880501e-10 7.11545912e-10] [-3.08281686e-09 4.38880501e-10 7.11545912e-10]] stress = [ 5.15301838e-11 5.15301838e-11 -2.11891956e-11 2.59892620e-27 8.61576119e-48 4.98956889e-63] energy per atom = -6.438583185317891 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0