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 15:50:41 -34.538756 8.5679 BFGS: 1 15:50:41 -34.079366 1.1187 BFGS: 2 15:50:41 -34.444296 3.0384 BFGS: 3 15:50:41 -35.287660 10.4066 BFGS: 4 15:50:41 -36.853225 12.8993 BFGS: 5 15:50:41 -38.449795 13.0415 BFGS: 6 15:50:41 -40.749030 15.0719 BFGS: 7 15:50:41 -43.703389 15.8710 BFGS: 8 15:50:41 -46.530523 15.9374 BFGS: 9 15:50:41 -49.128079 22.4003 BFGS: 10 15:50:41 -51.826466 21.3781 BFGS: 11 15:50:41 -54.815082 18.5425 BFGS: 12 15:50:41 -59.168376 36.5768 BFGS: 13 15:50:41 -63.670793 58.4266 BFGS: 14 15:50:41 -61.787154 71.2572 BFGS: 15 15:50:41 -65.802046 41.0120 BFGS: 16 15:50:41 -66.887129 50.9561 BFGS: 17 15:50:41 -68.231663 22.4372 BFGS: 18 15:50:41 -69.007069 35.3911 BFGS: 19 15:50:41 -69.979293 28.3314 BFGS: 20 15:50:41 -70.490463 39.1137 BFGS: 21 15:50:41 -71.775814 7.3485 BFGS: 22 15:50:41 -76.059042 25.3342 BFGS: 23 15:50:41 -72.768380 43.9918 BFGS: 24 15:50:41 -73.903404 21.7880 BFGS: 25 15:50:42 -74.567919 33.3523 BFGS: 26 15:50:42 -75.424108 32.5471 BFGS: 27 15:50:42 -76.343729 30.9983 BFGS: 28 15:50:42 -77.272451 34.8155 BFGS: 29 15:50:42 -78.384200 4.5014 BFGS: 30 15:50:42 -79.447117 14.1003 BFGS: 31 15:50:42 -80.305671 54.3584 BFGS: 32 15:50:42 -84.590746 85.6189 BFGS: 33 15:50:42 -83.664231 47.4095 BFGS: 34 15:50:42 -85.056273 49.6184 BFGS: 35 15:50:42 -86.598197 48.4572 BFGS: 36 15:50:42 -87.911675 46.1165 BFGS: 37 15:50:43 -89.104911 47.5335 BFGS: 38 15:50:43 -90.336317 50.1821 BFGS: 39 15:50:43 -91.476762 50.7636 BFGS: 40 15:50:43 -93.481132 61.1576 BFGS: 41 15:50:43 -94.706104 54.7421 BFGS: 42 15:50:43 -94.043695 85.0196 BFGS: 43 15:50:43 -95.579625 45.4814 BFGS: 44 15:50:44 -95.827085 32.1180 BFGS: 45 15:50:44 -95.981208 13.7079 BFGS: 46 15:50:44 -96.024509 7.4290 BFGS: 47 15:50:44 -96.044690 13.3474 BFGS: 48 15:50:44 -96.062685 14.9151 BFGS: 49 15:50:44 -96.081164 13.0170 BFGS: 50 15:50:45 -96.090592 12.6150 BFGS: 51 15:50:45 -96.101872 10.7096 BFGS: 52 15:50:45 -96.117524 8.7806 BFGS: 53 15:50:45 -96.156800 12.3244 BFGS: 54 15:50:45 -96.190547 13.7126 BFGS: 55 15:50:45 -96.216081 7.8439 BFGS: 56 15:50:45 -96.220353 1.5262 BFGS: 57 15:50:46 -96.220634 0.1509 BFGS: 58 15:50:46 -96.220641 0.0287 BFGS: 59 15:50:46 -96.220641 0.0157 BFGS: 60 15:50:46 -96.220641 0.0032 BFGS: 61 15:50:46 -96.220641 0.0004 BFGS: 62 15:50:46 -96.220641 0.0000 BFGS: 63 15:50:46 -96.220641 0.0000 BFGS: 64 15:50:46 -96.220641 0.0000 BFGS: 65 15:50:46 -96.220641 0.0000 BFGS: 66 15:50:47 -96.220641 0.0000 BFGS: 67 15:50:47 -96.220641 0.0000 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