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 15:38:04 -226.505970 2.336094 BFGS: 1 15:38:04 -227.451624 1.449891 BFGS: 2 15:38:04 -228.335593 1.049221 BFGS: 3 15:38:04 -228.790130 1.035047 BFGS: 4 15:38:04 -229.051877 0.978012 BFGS: 5 15:38:04 -229.303221 0.892568 BFGS: 6 15:38:04 -229.521123 0.791169 BFGS: 7 15:38:04 -229.707035 0.680637 BFGS: 8 15:38:04 -229.879499 0.693317 BFGS: 9 15:38:04 -230.047769 0.831879 BFGS: 10 15:38:04 -230.217874 0.942155 BFGS: 11 15:38:04 -230.381182 0.918477 BFGS: 12 15:38:04 -230.523311 0.713340 BFGS: 13 15:38:04 -230.645692 0.749891 BFGS: 14 15:38:04 -230.766242 0.633737 BFGS: 15 15:38:04 -230.967184 0.615601 BFGS: 16 15:38:04 -231.087869 0.569453 BFGS: 17 15:38:04 -231.201595 0.503032 BFGS: 18 15:38:04 -231.296609 0.539882 BFGS: 19 15:38:04 -231.387745 0.577532 BFGS: 20 15:38:04 -231.489712 0.508655 BFGS: 21 15:38:04 -231.602849 0.402212 BFGS: 22 15:38:04 -231.681092 0.337033 BFGS: 23 15:38:04 -231.736682 0.251651 BFGS: 24 15:38:04 -231.767394 0.180357 BFGS: 25 15:38:04 -231.777973 0.113546 BFGS: 26 15:38:04 -231.782654 0.075871 BFGS: 27 15:38:04 -231.783796 0.073221 BFGS: 28 15:38:04 -231.784399 0.069623 BFGS: 29 15:38:04 -231.784804 0.064601 BFGS: 30 15:38:04 -231.785146 0.059431 BFGS: 31 15:38:04 -231.785497 0.054039 BFGS: 32 15:38:04 -231.785920 0.048521 BFGS: 33 15:38:05 -231.786400 0.041733 BFGS: 34 15:38:05 -231.786895 0.034323 BFGS: 35 15:38:05 -231.787375 0.027604 BFGS: 36 15:38:05 -231.787828 0.029245 BFGS: 37 15:38:05 -231.788209 0.023626 BFGS: 38 15:38:05 -231.788470 0.018351 BFGS: 39 15:38:05 -231.788628 0.017107 BFGS: 40 15:38:05 -231.788729 0.014611 BFGS: 41 15:38:05 -231.788794 0.012502 BFGS: 42 15:38:05 -231.788837 0.010572 BFGS: 43 15:38:05 -231.788871 0.009229 BFGS: 44 15:38:05 -231.788904 0.009089 BFGS: 45 15:38:05 -231.788936 0.007801 BFGS: 46 15:38:05 -231.788962 0.004547 BFGS: 47 15:38:05 -231.788977 0.003475 BFGS: 48 15:38:05 -231.788984 0.002963 BFGS: 49 15:38:05 -231.788987 0.002422 BFGS: 50 15:38:05 -231.788990 0.001887 BFGS: 51 15:38:05 -231.788992 0.001440 BFGS: 52 15:38:05 -231.788994 0.001454 BFGS: 53 15:38:05 -231.788994 0.000942 BFGS: 54 15:38:05 -231.788995 0.000470 BFGS: 55 15:38:05 -231.788995 0.000261 BFGS: 56 15:38:05 -231.788995 0.000160 BFGS: 57 15:38:05 -231.788995 0.000084 BFGS: 58 15:38:05 -231.788995 0.000047 BFGS: 59 15:38:05 -231.788995 0.000028 BFGS: 60 15:38:05 -231.788995 0.000014 BFGS: 61 15:38:05 -231.788995 0.000004 BFGS: 62 15:38:05 -231.788995 0.000001 BFGS: 63 15:38:05 -231.788995 0.000000 BFGS: 64 15:38:05 -231.788995 0.000000 BFGS: 65 15:38:05 -231.788995 0.000000 BFGS: 66 15:38:05 -231.788995 0.000000 BFGS: 67 15:38:05 -231.788995 0.000000 BFGS: 68 15:38:05 -231.788995 0.000000 BFGS: 69 15:38:05 -231.788995 0.000000 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