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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_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 16:45:22 -34.538756 8.567939 BFGS: 1 16:45:22 -34.079366 1.118743 BFGS: 2 16:45:22 -34.444296 3.038414 BFGS: 3 16:45:22 -35.287660 10.406579 BFGS: 4 16:45:22 -36.853225 12.899337 BFGS: 5 16:45:22 -38.449795 13.041481 BFGS: 6 16:45:22 -40.749030 15.071925 BFGS: 7 16:45:23 -43.703389 15.871022 BFGS: 8 16:45:23 -46.530523 15.937402 BFGS: 9 16:45:23 -49.128079 22.400333 BFGS: 10 16:45:23 -51.826466 21.378111 BFGS: 11 16:45:23 -54.815082 18.542546 BFGS: 12 16:45:23 -59.168376 36.576755 BFGS: 13 16:45:23 -63.670793 58.426586 BFGS: 14 16:45:24 -61.787154 71.257175 BFGS: 15 16:45:24 -65.802046 41.011976 BFGS: 16 16:45:24 -66.887129 50.956110 BFGS: 17 16:45:24 -68.231663 22.437192 BFGS: 18 16:45:24 -69.007069 35.391065 BFGS: 19 16:45:24 -69.979293 28.331379 BFGS: 20 16:45:24 -70.490463 39.113665 BFGS: 21 16:45:24 -71.775814 7.348470 BFGS: 22 16:45:24 -76.059042 25.334212 BFGS: 23 16:45:24 -72.768380 43.991766 BFGS: 24 16:45:25 -73.903404 21.788044 BFGS: 25 16:45:25 -74.567919 33.352256 BFGS: 26 16:45:25 -75.424108 32.547098 BFGS: 27 16:45:25 -76.343729 30.998308 BFGS: 28 16:45:25 -77.272451 34.815467 BFGS: 29 16:45:25 -78.384200 4.501439 BFGS: 30 16:45:25 -79.447117 14.100336 BFGS: 31 16:45:25 -80.305671 54.358371 BFGS: 32 16:45:25 -84.590746 85.618930 BFGS: 33 16:45:25 -83.664231 47.409514 BFGS: 34 16:45:25 -85.056273 49.618383 BFGS: 35 16:45:25 -86.598197 48.457225 BFGS: 36 16:45:26 -87.911675 46.116520 BFGS: 37 16:45:26 -89.104911 47.533482 BFGS: 38 16:45:26 -90.336317 50.182080 BFGS: 39 16:45:26 -91.476762 50.763567 BFGS: 40 16:45:26 -93.481132 61.157572 BFGS: 41 16:45:26 -94.706104 54.742086 BFGS: 42 16:45:26 -94.043695 85.019622 BFGS: 43 16:45:26 -95.579625 45.481418 BFGS: 44 16:45:26 -95.827085 32.117987 BFGS: 45 16:45:26 -95.981208 13.707886 BFGS: 46 16:45:27 -96.024509 7.429033 BFGS: 47 16:45:27 -96.044690 13.347363 BFGS: 48 16:45:27 -96.062685 14.915057 BFGS: 49 16:45:27 -96.081164 13.017020 BFGS: 50 16:45:27 -96.090592 12.614980 BFGS: 51 16:45:27 -96.101872 10.709572 BFGS: 52 16:45:27 -96.117524 8.780623 BFGS: 53 16:45:27 -96.156800 12.324440 BFGS: 54 16:45:27 -96.190547 13.712611 BFGS: 55 16:45:27 -96.216081 7.843927 BFGS: 56 16:45:27 -96.220353 1.526208 BFGS: 57 16:45:27 -96.220634 0.150914 BFGS: 58 16:45:27 -96.220641 0.028697 BFGS: 59 16:45:27 -96.220641 0.015728 BFGS: 60 16:45:27 -96.220641 0.003188 BFGS: 61 16:45:27 -96.220641 0.000365 BFGS: 62 16:45:27 -96.220641 0.000041 BFGS: 63 16:45:27 -96.220641 0.000005 BFGS: 64 16:45:28 -96.220641 0.000001 BFGS: 65 16:45:28 -96.220641 0.000000 BFGS: 66 16:45:28 -96.220641 0.000000 BFGS: 67 16:45:28 -96.220641 0.000000 Minimization converged after 67 steps. Maximum force component: 3.9748837218476095e-09 eV/Angstrom Maximum stress component: 6.085730339545626e-11 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 = [[1.14699828e-32 1.77185555e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 2.79359487e-32 9.99957472e-01] [0.00000000e+00 8.82887777e-17 4.25278749e-05] [6.66666667e-01 3.33333333e-01 3.33290805e-01] [6.66666667e-01 3.33333333e-01 3.33375861e-01] [3.33333333e-01 6.66666667e-01 6.66624139e-01] [3.33333333e-01 6.66666667e-01 6.66709195e-01] [1.17703693e-01 8.82296307e-01 5.18780262e-01] [1.17703693e-01 2.35407386e-01 5.18780262e-01] [7.64592614e-01 8.82296307e-01 5.18780262e-01] [8.82296307e-01 1.17703693e-01 4.81219738e-01] [2.35407386e-01 1.17703693e-01 4.81219738e-01] [8.82296307e-01 7.64592614e-01 4.81219738e-01] [7.84370360e-01 2.15629640e-01 8.52113596e-01] [7.84370360e-01 5.68740719e-01 8.52113596e-01] [4.31259281e-01 2.15629640e-01 8.52113596e-01] [5.48962974e-01 4.51037026e-01 8.14553071e-01] [9.02074053e-01 4.51037026e-01 8.14553071e-01] [5.48962974e-01 9.79259474e-02 8.14553071e-01] [4.51037026e-01 5.48962974e-01 1.85446929e-01] [4.51037026e-01 9.02074053e-01 1.85446929e-01] [9.79259474e-02 5.48962974e-01 1.85446929e-01] [2.15629640e-01 7.84370360e-01 1.47886404e-01] [5.68740719e-01 7.84370360e-01 1.47886404e-01] [2.15629640e-01 4.31259281e-01 1.47886404e-01] [7.27448829e-02 9.27255117e-01 4.20445532e-01] [7.27448829e-02 1.45489766e-01 4.20445532e-01] [8.54510234e-01 9.27255117e-01 4.20445532e-01] [9.27255117e-01 7.27448829e-02 5.79554468e-01] [1.45489766e-01 7.27448829e-02 5.79554468e-01] [9.27255117e-01 8.54510234e-01 5.79554468e-01] [7.39411550e-01 2.60588450e-01 7.53778866e-01] [7.39411550e-01 4.78823099e-01 7.53778866e-01] [5.21176901e-01 2.60588450e-01 7.53778866e-01] [5.93921784e-01 4.06078216e-01 9.12887801e-01] [8.12156432e-01 4.06078216e-01 9.12887801e-01] [5.93921784e-01 1.87843568e-01 9.12887801e-01] [4.06078216e-01 5.93921784e-01 8.71121988e-02] [4.06078216e-01 8.12156432e-01 8.71121988e-02] [1.87843568e-01 5.93921784e-01 8.71121988e-02] [2.60588450e-01 7.39411550e-01 2.46221134e-01] [4.78823099e-01 7.39411550e-01 2.46221134e-01] [2.60588450e-01 5.21176901e-01 2.46221134e-01]] cellpar = Cell([[5.749665902540258, -5.5633406906771245e-18, 1.6676813383898953e-33], [-2.874832951270129, 4.979356734873046, 2.545634977567651e-33], [3.433347146934973e-33, -1.7614830417568271e-31, 11.920278326630873]]) forces = [[ 7.87445599e-33 -7.61927426e-51 -5.22413420e-31] [-2.36233680e-32 2.72779157e-32 5.22413420e-31] [-1.50468519e-64 7.71980615e-63 -5.22413420e-31] [ 7.87445599e-33 -6.57481873e-43 4.44930019e-11] [-7.87445599e-33 6.57481873e-43 -4.44930019e-11] [-7.87445599e-33 -6.57481858e-43 4.44930019e-11] [ 7.87445599e-33 6.57481858e-43 -4.44930019e-11] [ 1.57489120e-32 -6.57481880e-43 4.44930019e-11] [-1.57489120e-32 6.57481880e-43 -4.44930019e-11] [-1.34163874e-09 7.74595488e-10 1.79414802e-09] [-3.08869259e-27 -1.54919098e-09 1.79414802e-09] [ 1.34163874e-09 7.74595488e-10 1.79414802e-09] [ 1.34163874e-09 -7.74595488e-10 -1.79414802e-09] [-1.34163874e-09 -7.74595488e-10 -1.79414802e-09] [-2.48934264e-25 1.54919098e-09 -1.79414802e-09] [-1.34163874e-09 7.74595488e-10 1.79414802e-09] [ 2.48934264e-25 -1.54919098e-09 1.79414802e-09] [ 1.34163874e-09 7.74595488e-10 1.79414802e-09] [ 1.34163874e-09 -7.74595488e-10 -1.79414802e-09] [-1.34163874e-09 -7.74595488e-10 -1.79414802e-09] [-2.48934264e-25 1.54919098e-09 -1.79414802e-09] [-1.34163874e-09 7.74595488e-10 1.79414802e-09] [ 1.00308884e-25 -1.54919098e-09 1.79414802e-09] [ 1.34163874e-09 7.74595488e-10 1.79414802e-09] [ 1.34163874e-09 -7.74595488e-10 -1.79414802e-09] [-1.34163874e-09 -7.74595488e-10 -1.79414802e-09] [-1.00308884e-25 1.54919098e-09 -1.79414802e-09] [ 3.44235028e-09 -1.98744186e-09 1.64025747e-09] [-7.21029361e-25 3.97488372e-09 1.64025747e-09] [-3.44235028e-09 -1.98744186e-09 1.64025747e-09] [-3.44235028e-09 1.98744186e-09 -1.64025747e-09] [ 3.44235028e-09 1.98744186e-09 -1.64025747e-09] [ 3.07439055e-25 -3.97488372e-09 -1.64025747e-09] [ 3.44235028e-09 -1.98744186e-09 1.64025747e-09] [ 1.06151252e-25 3.97488372e-09 1.64025747e-09] [-3.44235028e-09 -1.98744186e-09 1.64025747e-09] [-3.44235028e-09 1.98744186e-09 -1.64025747e-09] [ 3.44235028e-09 1.98744186e-09 -1.64025747e-09] [-4.03402012e-25 -3.97488372e-09 -1.64025747e-09] [ 3.44235028e-09 -1.98744186e-09 1.64025747e-09] [ 5.19741558e-25 3.97488372e-09 1.64025747e-09] [-3.44235028e-09 -1.98744186e-09 1.64025747e-09] [-3.44235028e-09 1.98744186e-09 -1.64025747e-09] [ 3.44235028e-09 1.98744186e-09 -1.64025747e-09] [-1.11424308e-24 -3.97488372e-09 -1.64025747e-09]] stress = [-2.80507462e-11 -2.80507462e-11 6.08573034e-11 -7.94524288e-42 -2.60398611e-42 -5.50826166e-28] energy per atom = -2.138236466545587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0