element(s): ['B'] AFLOW prototype label: A_hR15_166_ac2h Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081228', '2.0673177', '0.86537159', '0.69320346', '0.1989522', '0.49400341', '0.16933466'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.86537159] [0.16475042 0.83524958 0.52845304] [0.10822292 0.89177708 0.38578049]] spacegroup = 166 cell = [[5.8081, 0, 0], [-2.90405, 5.0299621477204, 0], [0, 0, 12.0072]] ========================================= Step Time Energy fmax BFGS: 0 15:50:39 -229.305216 2.0335 BFGS: 1 15:50:39 -230.248487 1.5175 BFGS: 2 15:50:39 -231.524857 1.6543 BFGS: 3 15:50:39 -230.515223 3.1214 BFGS: 4 15:50:40 -231.766411 1.2898 BFGS: 5 15:50:40 -231.693359 1.5559 BFGS: 6 15:50:40 -231.907206 1.1956 BFGS: 7 15:50:40 -231.904216 1.9068 BFGS: 8 15:50:40 -232.054328 0.8254 BFGS: 9 15:50:40 -232.159926 0.9645 BFGS: 10 15:50:40 -232.262138 0.9731 BFGS: 11 15:50:40 -232.360577 0.9474 BFGS: 12 15:50:40 -232.455980 0.9069 BFGS: 13 15:50:40 -232.547472 0.8577 BFGS: 14 15:50:40 -232.634080 0.8033 BFGS: 15 15:50:40 -232.715036 0.7459 BFGS: 16 15:50:40 -232.789854 0.6872 BFGS: 17 15:50:40 -232.858301 0.6285 BFGS: 18 15:50:40 -232.920317 0.5705 BFGS: 19 15:50:40 -232.975946 0.5137 BFGS: 20 15:50:41 -233.025280 0.4583 BFGS: 21 15:50:41 -233.068433 0.4044 BFGS: 22 15:50:41 -233.105528 0.3520 BFGS: 23 15:50:41 -233.136695 0.3011 BFGS: 24 15:50:41 -233.162074 0.2518 BFGS: 25 15:50:41 -233.181829 0.2042 BFGS: 26 15:50:41 -233.196173 0.1582 BFGS: 27 15:50:41 -233.205432 0.2080 BFGS: 28 15:50:41 -233.210282 0.2611 BFGS: 29 15:50:41 -233.212263 0.2796 BFGS: 30 15:50:42 -233.217735 0.3069 BFGS: 31 15:50:42 -233.227965 0.3249 BFGS: 32 15:50:42 -233.238512 0.3199 BFGS: 33 15:50:42 -233.248936 0.3055 BFGS: 34 15:50:42 -233.259563 0.2877 BFGS: 35 15:50:42 -233.270393 0.2688 BFGS: 36 15:50:42 -233.281379 0.2500 BFGS: 37 15:50:42 -233.292468 0.2342 BFGS: 38 15:50:43 -233.303609 0.2397 BFGS: 39 15:50:43 -233.314747 0.2426 BFGS: 40 15:50:43 -233.325827 0.2431 BFGS: 41 15:50:43 -233.336790 0.2415 BFGS: 42 15:50:43 -233.347579 0.2380 BFGS: 43 15:50:43 -233.358132 0.2327 BFGS: 44 15:50:44 -233.368390 0.2257 BFGS: 45 15:50:44 -233.378291 0.2172 BFGS: 46 15:50:44 -233.387775 0.2073 BFGS: 47 15:50:44 -233.396785 0.1961 BFGS: 48 15:50:44 -233.405266 0.1837 BFGS: 49 15:50:44 -233.413163 0.1701 BFGS: 50 15:50:44 -233.420427 0.1554 BFGS: 51 15:50:44 -233.427011 0.1398 BFGS: 52 15:50:45 -233.432872 0.1233 BFGS: 53 15:50:45 -233.437970 0.1060 BFGS: 54 15:50:45 -233.442267 0.0878 BFGS: 55 15:50:45 -233.445727 0.0688 BFGS: 56 15:50:45 -233.448319 0.0491 BFGS: 57 15:50:45 -233.450005 0.0286 BFGS: 58 15:50:45 -233.450742 0.0069 BFGS: 59 15:50:46 -233.450773 0.0020 BFGS: 60 15:50:46 -233.450777 0.0018 BFGS: 61 15:50:46 -233.450781 0.0013 BFGS: 62 15:50:46 -233.450782 0.0008 BFGS: 63 15:50:46 -233.450782 0.0003 BFGS: 64 15:50:46 -233.450782 0.0002 BFGS: 65 15:50:46 -233.450782 0.0001 BFGS: 66 15:50:46 -233.450782 0.0001 BFGS: 67 15:50:46 -233.450782 0.0000 BFGS: 68 15:50:46 -233.450782 0.0000 BFGS: 69 15:50:47 -233.450782 0.0000 BFGS: 70 15:50:47 -233.450782 0.0000 BFGS: 71 15:50:47 -233.450782 0.0000 BFGS: 72 15:50:47 -233.450782 0.0000 BFGS: 73 15:50:47 -233.450782 0.0000 Minimization converged after 73 steps. Maximum force component: 7.65861906421527e-09 eV/Angstrom Maximum stress component: 2.7318135953921696e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.00000000e+00 6.24857271e-33 2.02008652e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 3.32859869e-32 8.57128536e-01] [0.00000000e+00 8.82887777e-17 1.42871464e-01] [6.66666667e-01 3.33333333e-01 1.90461869e-01] [6.66666667e-01 3.33333333e-01 4.76204798e-01] [3.33333333e-01 6.66666667e-01 5.23795202e-01] [3.33333333e-01 6.66666667e-01 8.09538131e-01] [1.63538303e-01 8.36461697e-01 5.27671344e-01] [1.63538303e-01 3.27076607e-01 5.27671344e-01] [6.72923393e-01 8.36461697e-01 5.27671344e-01] [8.36461697e-01 1.63538303e-01 4.72328656e-01] [3.27076607e-01 1.63538303e-01 4.72328656e-01] [8.36461697e-01 6.72923393e-01 4.72328656e-01] [8.30204970e-01 1.69795030e-01 8.61004678e-01] [8.30204970e-01 6.60409940e-01 8.61004678e-01] [3.39590060e-01 1.69795030e-01 8.61004678e-01] [5.03128363e-01 4.96871637e-01 8.05661989e-01] [9.93743274e-01 4.96871637e-01 8.05661989e-01] [5.03128363e-01 6.25672649e-03 8.05661989e-01] [4.96871637e-01 5.03128363e-01 1.94338011e-01] [4.96871637e-01 9.93743274e-01 1.94338011e-01] [6.25672649e-03 5.03128363e-01 1.94338011e-01] [1.69795030e-01 8.30204970e-01 1.38995322e-01] [6.60409940e-01 8.30204970e-01 1.38995322e-01] [1.69795030e-01 3.39590060e-01 1.38995322e-01] [1.00620013e-01 8.99379987e-01 3.83564936e-01] [1.00620013e-01 2.01240025e-01 3.83564936e-01] [7.98759975e-01 8.99379987e-01 3.83564936e-01] [8.99379987e-01 1.00620013e-01 6.16435064e-01] [2.01240025e-01 1.00620013e-01 6.16435064e-01] [8.99379987e-01 7.98759975e-01 6.16435064e-01] [7.67286679e-01 2.32713321e-01 7.16898270e-01] [7.67286679e-01 5.34573359e-01 7.16898270e-01] [4.65426641e-01 2.32713321e-01 7.16898270e-01] [5.66046654e-01 4.33953346e-01 9.49768397e-01] [8.67906692e-01 4.33953346e-01 9.49768397e-01] [5.66046654e-01 1.32093308e-01 9.49768397e-01] [4.33953346e-01 5.66046654e-01 5.02316031e-02] [4.33953346e-01 8.67906692e-01 5.02316031e-02] [1.32093308e-01 5.66046654e-01 5.02316031e-02] [2.32713321e-01 7.67286679e-01 2.83101730e-01] [5.34573359e-01 7.67286679e-01 2.83101730e-01] [2.32713321e-01 4.65426641e-01 2.83101730e-01]] cellpar = Cell([[6.060456781829437, -3.5027142010586775e-18, 2.518814586999549e-33], [-3.0302283909147185, 5.24850953160198, 8.397496591894977e-33], [4.7088027548293e-33, -1.7224834215929771e-31, 11.858926567601971]]) forces = [[-9.96011963e-32 -2.87523888e-31 -3.11834785e-30] [-3.65204386e-31 2.87523888e-31 -6.23669570e-30] [-1.32801595e-31 -2.30019110e-31 -3.11834785e-30] [-1.46081755e-30 2.30019110e-31 1.40062534e-10] [-5.56291239e-44 -4.60038220e-31 -1.40062534e-10] [-6.97208374e-31 1.72514333e-31 1.40062534e-10] [-1.32801595e-31 -2.30019110e-31 -1.40062534e-10] [-7.30408773e-31 2.30019110e-31 1.40062534e-10] [ 1.32801595e-31 -6.90057330e-31 -1.40062534e-10] [ 6.63255867e-09 -3.82930953e-09 5.32060205e-09] [ 3.75933858e-25 7.65861906e-09 5.32060205e-09] [-6.63255867e-09 -3.82930953e-09 5.32060205e-09] [-6.63255867e-09 3.82930953e-09 -5.32060205e-09] [ 6.63255867e-09 3.82930953e-09 -5.32060205e-09] [-3.75933858e-25 -7.65861906e-09 -5.32060205e-09] [ 6.63255867e-09 -3.82930953e-09 5.32060205e-09] [-2.50702686e-25 7.65861906e-09 5.32060205e-09] [-6.63255867e-09 -3.82930953e-09 5.32060205e-09] [-6.63255867e-09 3.82930953e-09 -5.32060205e-09] [ 6.63255867e-09 3.82930953e-09 -5.32060205e-09] [-3.75933858e-25 -7.65861906e-09 -5.32060205e-09] [ 6.63255867e-09 -3.82930953e-09 5.32060205e-09] [ 3.75933858e-25 7.65861906e-09 5.32060205e-09] [-6.63255867e-09 -3.82930953e-09 5.32060205e-09] [-6.63255867e-09 3.82930953e-09 -5.32060205e-09] [ 6.63255867e-09 3.82930953e-09 -5.32060205e-09] [-3.75933858e-25 -7.65861906e-09 -5.32060205e-09] [-3.52915424e-09 2.03755815e-09 -6.11279145e-10] [-4.51582333e-25 -4.07511630e-09 -6.11279145e-10] [ 3.52915424e-09 2.03755815e-09 -6.11279145e-10] [ 3.52915424e-09 -2.03755815e-09 6.11279145e-10] [-3.52915424e-09 -2.03755815e-09 6.11279145e-10] [ 3.51310298e-25 4.07511630e-09 6.11279145e-10] [-3.52915424e-09 2.03755815e-09 -6.11279145e-10] [-4.51582333e-25 -4.07511630e-09 -6.11279145e-10] [ 3.52915424e-09 2.03755815e-09 -6.11279145e-10] [ 3.52915424e-09 -2.03755815e-09 6.11279145e-10] [-3.52915424e-09 -2.03755815e-09 6.11279145e-10] [ 5.51854367e-25 4.07511630e-09 6.11279145e-10] [-3.52915424e-09 2.03755815e-09 -6.11279145e-10] [-1.38264061e-25 -4.07511630e-09 -6.11279145e-10] [ 3.52915424e-09 2.03755815e-09 -6.11279145e-10] [ 3.52915424e-09 -2.03755815e-09 6.11279145e-10] [-3.52915424e-09 -2.03755815e-09 6.11279145e-10] [ 1.38264061e-25 4.07511630e-09 6.11279145e-10]] stress = [ 2.21179453e-10 2.21179453e-10 2.73181360e-10 -2.60898618e-41 -1.01779084e-41 2.96863980e-26] energy per atom = -5.187795148367395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0