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_2011pot2_ZrB__MO_728716510644_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 15:58:28 -229.305216 2.033490 BFGS: 1 15:58:29 -230.248487 1.517477 BFGS: 2 15:58:29 -231.524857 1.654280 BFGS: 3 15:58:29 -230.515223 3.121416 BFGS: 4 15:58:30 -231.766411 1.289798 BFGS: 5 15:58:30 -231.693359 1.555895 BFGS: 6 15:58:31 -231.907206 1.195595 BFGS: 7 15:58:31 -231.904216 1.906826 BFGS: 8 15:58:32 -232.054328 0.825400 BFGS: 9 15:58:32 -232.159926 0.964461 BFGS: 10 15:58:33 -232.262138 0.973097 BFGS: 11 15:58:34 -232.360577 0.947372 BFGS: 12 15:58:34 -232.455980 0.906855 BFGS: 13 15:58:35 -232.547472 0.857733 BFGS: 14 15:58:36 -232.634080 0.803288 BFGS: 15 15:58:36 -232.715036 0.745854 BFGS: 16 15:58:37 -232.789854 0.687177 BFGS: 17 15:58:37 -232.858301 0.628474 BFGS: 18 15:58:38 -232.920317 0.570507 BFGS: 19 15:58:39 -232.975946 0.513705 BFGS: 20 15:58:39 -233.025280 0.458289 BFGS: 21 15:58:41 -233.068433 0.404360 BFGS: 22 15:58:42 -233.105528 0.351961 BFGS: 23 15:58:43 -233.136695 0.301111 BFGS: 24 15:58:43 -233.162074 0.251829 BFGS: 25 15:58:44 -233.181829 0.204151 BFGS: 26 15:58:44 -233.196173 0.158157 BFGS: 27 15:58:45 -233.205432 0.208047 BFGS: 28 15:58:46 -233.210282 0.261087 BFGS: 29 15:58:47 -233.212263 0.279563 BFGS: 30 15:58:47 -233.217735 0.306947 BFGS: 31 15:58:48 -233.227965 0.324946 BFGS: 32 15:58:49 -233.238512 0.319851 BFGS: 33 15:58:50 -233.248936 0.305496 BFGS: 34 15:58:51 -233.259563 0.287672 BFGS: 35 15:58:52 -233.270393 0.268809 BFGS: 36 15:58:52 -233.281379 0.250031 BFGS: 37 15:58:53 -233.292468 0.234161 BFGS: 38 15:58:54 -233.303609 0.239705 BFGS: 39 15:58:55 -233.314747 0.242596 BFGS: 40 15:58:56 -233.325827 0.243134 BFGS: 41 15:58:57 -233.336790 0.241547 BFGS: 42 15:58:58 -233.347579 0.238020 BFGS: 43 15:58:59 -233.358132 0.232707 BFGS: 44 15:58:59 -233.368390 0.225743 BFGS: 45 15:59:01 -233.378291 0.217249 BFGS: 46 15:59:02 -233.387775 0.207336 BFGS: 47 15:59:03 -233.396785 0.196107 BFGS: 48 15:59:03 -233.405266 0.183657 BFGS: 49 15:59:03 -233.413163 0.170074 BFGS: 50 15:59:04 -233.420427 0.155442 BFGS: 51 15:59:05 -233.427011 0.139835 BFGS: 52 15:59:05 -233.432872 0.123321 BFGS: 53 15:59:06 -233.437970 0.105957 BFGS: 54 15:59:07 -233.442267 0.087789 BFGS: 55 15:59:08 -233.445727 0.068848 BFGS: 56 15:59:09 -233.448319 0.049131 BFGS: 57 15:59:09 -233.450005 0.028578 BFGS: 58 15:59:10 -233.450742 0.006916 BFGS: 59 15:59:11 -233.450773 0.001965 BFGS: 60 15:59:12 -233.450777 0.001784 BFGS: 61 15:59:12 -233.450781 0.001266 BFGS: 62 15:59:13 -233.450782 0.000830 BFGS: 63 15:59:14 -233.450782 0.000305 BFGS: 64 15:59:15 -233.450782 0.000167 BFGS: 65 15:59:16 -233.450782 0.000098 BFGS: 66 15:59:16 -233.450782 0.000061 BFGS: 67 15:59:18 -233.450782 0.000012 BFGS: 68 15:59:19 -233.450782 0.000006 BFGS: 69 15:59:19 -233.450782 0.000003 BFGS: 70 15:59:20 -233.450782 0.000001 BFGS: 71 15:59:20 -233.450782 0.000000 BFGS: 72 15:59:20 -233.450782 0.000000 BFGS: 73 15:59:21 -233.450782 0.000000 Minimization converged after 73 steps. Maximum force component: 7.658555621647184e-09 eV/Angstrom Maximum stress component: 2.731761088253649e-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 0.00000000e+00 1.71193773e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 3.70483786e-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, 1.436018393280929e-18, 2.5202115554001662e-33], [-3.0302283909147185, 5.248509531601979, 8.404865836892312e-33], [4.74622928192625e-33, -1.7221514213254968e-31, 11.858926567601971]]) forces = [[-2.65603190e-31 -4.60038220e-31 1.29931160e-30] [-2.65603190e-31 -4.60038220e-31 9.09518123e-31] [-2.65603190e-31 -4.60038220e-31 1.29931160e-30] [-9.29611166e-31 6.90057330e-31 1.40069256e-10] [ 1.06241276e-30 -4.60038220e-31 -1.40069256e-10] [-1.59361914e-30 1.38011466e-30 1.40069256e-10] [ 1.19521436e-30 -1.15009555e-30 -1.40069256e-10] [-9.29611166e-31 1.15009555e-30 1.40069256e-10] [ 2.39042871e-30 -9.20076440e-31 -1.40069256e-10] [ 6.63250372e-09 -3.82927781e-09 5.32053431e-09] [ 2.57833973e-25 7.65855562e-09 5.32053431e-09] [-6.63250372e-09 -3.82927781e-09 5.32053431e-09] [-6.63250372e-09 3.82927781e-09 -5.32053431e-09] [ 6.63250372e-09 3.82927781e-09 -5.32053431e-09] [-2.57833973e-25 -7.65855562e-09 -5.32053431e-09] [ 6.63250372e-09 -3.82927781e-09 5.32053431e-09] [-3.68802571e-25 7.65855562e-09 5.32053431e-09] [-6.63250372e-09 -3.82927781e-09 5.32053431e-09] [-6.63250372e-09 3.82927781e-09 -5.32053431e-09] [ 6.63250372e-09 3.82927781e-09 -5.32053431e-09] [-2.57833973e-25 -7.65855562e-09 -5.32053431e-09] [ 6.63250372e-09 -3.82927781e-09 5.32053431e-09] [-5.69346640e-25 7.65855562e-09 5.32053431e-09] [-6.63250372e-09 -3.82927781e-09 5.32053431e-09] [-6.63250372e-09 3.82927781e-09 -5.32053431e-09] [ 6.63250372e-09 3.82927781e-09 -5.32053431e-09] [-2.57833973e-25 -7.65855562e-09 -5.32053431e-09] [-3.52915497e-09 2.03755857e-09 -6.11287353e-10] [-1.87126028e-25 -4.07511714e-09 -6.11287353e-10] [ 3.52915497e-09 2.03755857e-09 -6.11287353e-10] [ 3.52915497e-09 -2.03755857e-09 6.11287353e-10] [-3.52915497e-09 -2.03755857e-09 6.11287353e-10] [-2.59202099e-26 4.07511714e-09 6.11287353e-10] [-3.52915497e-09 2.03755857e-09 -6.11287353e-10] [ 4.39510516e-25 -4.07511714e-09 -6.11287353e-10] [ 3.52915497e-09 2.03755857e-09 -6.11287353e-10] [ 3.52915497e-09 -2.03755857e-09 6.11287353e-10] [-3.52915497e-09 -2.03755857e-09 6.11287353e-10] [-2.26464278e-25 4.07511714e-09 6.11287353e-10] [-3.52915497e-09 2.03755857e-09 -6.11287353e-10] [-2.87398062e-25 -4.07511714e-09 -6.11287353e-10] [ 3.52915497e-09 2.03755857e-09 -6.11287353e-10] [ 3.52915497e-09 -2.03755857e-09 6.11287353e-10] [-3.52915497e-09 -2.03755857e-09 6.11287353e-10] [-4.39510516e-25 4.07511714e-09 6.11287353e-10]] stress = [ 2.21176266e-10 2.21176266e-10 2.73176109e-10 -2.61229228e-41 -1.01897460e-41 1.66625914e-25] energy per atom = -5.1877951483673925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0