element(s): ['B', 'N'] AFLOW prototype label: A13B2_hR15_166_a2h_c 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: ['5.4905681', '2.2603075', '0.11517925', '0.30329954', '0.81962341', '0.50457449', '0.83087705'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.82789204 0.17210796 0.4754075 ] [0.89123248 0.10876752 0.61334201] [0. 0. 0.11517925]] spacegroup = 166 cell = [[5.4906, 0, 0], [-2.7453, 4.7549990820188, 0], [0, 0, 12.4104]] ========================================= Step Time Energy fmax BFGS: 0 12:12:52 -255.042961 6.2040 BFGS: 1 12:12:52 -257.287987 3.0792 BFGS: 2 12:12:52 -258.313951 0.7282 BFGS: 3 12:12:52 -258.401769 0.6724 BFGS: 4 12:12:52 -258.441518 0.2045 BFGS: 5 12:12:52 -258.442846 0.2171 BFGS: 6 12:12:52 -258.445213 0.2294 BFGS: 7 12:12:52 -258.447986 0.2324 BFGS: 8 12:12:52 -258.454090 0.2224 BFGS: 9 12:12:52 -258.460629 0.2362 BFGS: 10 12:12:52 -258.467636 0.2378 BFGS: 11 12:12:52 -258.474833 0.2227 BFGS: 12 12:12:52 -258.481841 0.1968 BFGS: 13 12:12:52 -258.488276 0.1634 BFGS: 14 12:12:52 -258.493793 0.1246 BFGS: 15 12:12:52 -258.498106 0.1108 BFGS: 16 12:12:52 -258.501024 0.1136 BFGS: 17 12:12:53 -258.502519 0.1142 BFGS: 18 12:12:53 -258.503081 0.1120 BFGS: 19 12:12:53 -258.506255 0.0943 BFGS: 20 12:12:53 -258.510258 0.1007 BFGS: 21 12:12:53 -258.515219 0.0956 BFGS: 22 12:12:53 -258.518776 0.0479 BFGS: 23 12:12:53 -258.519584 0.0146 BFGS: 24 12:12:53 -258.519705 0.0033 BFGS: 25 12:12:53 -258.519714 0.0012 BFGS: 26 12:12:53 -258.519715 0.0003 BFGS: 27 12:12:53 -258.519715 0.0000 BFGS: 28 12:12:53 -258.519715 0.0000 BFGS: 29 12:12:53 -258.519715 0.0000 BFGS: 30 12:12:53 -258.519715 0.0000 BFGS: 31 12:12:53 -258.519715 0.0000 BFGS: 32 12:12:53 -258.519715 0.0000 Minimization converged after 32 steps. Maximum force component: 4.745169720118036e-09 eV/Angstrom Maximum stress component: 3.746833693612747e-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', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.54074396e-33 6.25654142e-50 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.24995550e-01 1.75004450e-01 4.76730571e-01] [8.24995550e-01 6.49991101e-01 4.76730571e-01] [3.50008899e-01 1.75004450e-01 4.76730571e-01] [1.75004450e-01 8.24995550e-01 5.23269429e-01] [6.49991101e-01 8.24995550e-01 5.23269429e-01] [1.75004450e-01 3.50008899e-01 5.23269429e-01] [4.91662217e-01 5.08337783e-01 8.10063904e-01] [4.91662217e-01 9.83324434e-01 8.10063904e-01] [1.66755660e-02 5.08337783e-01 8.10063904e-01] [8.41671116e-01 1.58328884e-01 8.56602762e-01] [3.16657767e-01 1.58328884e-01 8.56602762e-01] [8.41671116e-01 6.83342233e-01 8.56602762e-01] [1.58328884e-01 8.41671116e-01 1.43397238e-01] [1.58328884e-01 3.16657767e-01 1.43397238e-01] [6.83342233e-01 8.41671116e-01 1.43397238e-01] [5.08337783e-01 4.91662217e-01 1.89936096e-01] [9.83324434e-01 4.91662217e-01 1.89936096e-01] [5.08337783e-01 1.66755660e-02 1.89936096e-01] [8.91354924e-01 1.08645076e-01 6.09045196e-01] [8.91354924e-01 7.82709848e-01 6.09045196e-01] [2.17290152e-01 1.08645076e-01 6.09045196e-01] [1.08645076e-01 8.91354924e-01 3.90954804e-01] [7.82709848e-01 8.91354924e-01 3.90954804e-01] [1.08645076e-01 2.17290152e-01 3.90954804e-01] [5.58021591e-01 4.41978409e-01 9.42378530e-01] [5.58021591e-01 1.16043181e-01 9.42378530e-01] [8.83956819e-01 4.41978409e-01 9.42378530e-01] [7.75311743e-01 2.24688257e-01 7.24288137e-01] [4.49376515e-01 2.24688257e-01 7.24288137e-01] [7.75311743e-01 5.50623485e-01 7.24288137e-01] [2.24688257e-01 7.75311743e-01 2.75711863e-01] [2.24688257e-01 4.49376515e-01 2.75711863e-01] [5.50623485e-01 7.75311743e-01 2.75711863e-01] [4.41978409e-01 5.58021591e-01 5.76214704e-02] [1.16043181e-01 5.58021591e-01 5.76214704e-02] [4.41978409e-01 8.83956819e-01 5.76214704e-02] [0.00000000e+00 0.00000000e+00 1.22809966e-01] [1.00000000e+00 1.00000000e+00 8.77190034e-01] [6.66666667e-01 3.33333333e-01 4.56143299e-01] [6.66666667e-01 3.33333333e-01 2.10523368e-01] [3.33333333e-01 6.66666667e-01 7.89476632e-01] [3.33333333e-01 6.66666667e-01 5.43856701e-01]] cellpar = Cell([[5.460187109099005, 8.279251365325571e-18, 1.4865731253554928e-17], [-2.7300935545495024, 4.728660745896044, 3.1595336259390095e-17], [3.346341561357825e-17, 9.847656737381243e-16, 12.59260660205352]]) forces = [[ 4.48680015e-32 2.59045528e-32 3.35960514e-49] [ 5.23460018e-32 3.88568291e-32 -2.75939307e-31] [ 5.98240020e-32 9.07108018e-50 1.62874920e-49] [-2.16728065e-09 1.25128007e-09 -1.37594789e-09] [ 2.60263017e-25 -2.50256014e-09 -1.37594789e-09] [ 2.16728065e-09 1.25128007e-09 -1.37594789e-09] [ 2.16728065e-09 -1.25128007e-09 1.37594789e-09] [-2.16728065e-09 -1.25128007e-09 1.37594789e-09] [-2.60263017e-25 2.50256014e-09 1.37594789e-09] [-2.16728065e-09 1.25128007e-09 -1.37594789e-09] [-3.60122443e-25 -2.50256014e-09 -1.37594789e-09] [ 2.16728065e-09 1.25128007e-09 -1.37594789e-09] [ 2.16728065e-09 -1.25128007e-09 1.37594789e-09] [-2.16728065e-09 -1.25128007e-09 1.37594789e-09] [-5.34678635e-26 2.50256014e-09 1.37594789e-09] [-2.16728065e-09 1.25128007e-09 -1.37594789e-09] [ 5.42548074e-25 -2.50256014e-09 -1.37594789e-09] [ 2.16728065e-09 1.25128007e-09 -1.37594789e-09] [ 2.16728065e-09 -1.25128007e-09 1.37594789e-09] [-2.16728065e-09 -1.25128007e-09 1.37594789e-09] [-3.35752921e-25 2.50256014e-09 1.37594789e-09] [ 2.73006459e-09 -1.57620353e-09 1.09901462e-09] [ 2.45667525e-25 3.15240705e-09 1.09901462e-09] [-2.73006459e-09 -1.57620353e-09 1.09901462e-09] [-2.73006459e-09 1.57620353e-09 -1.09901462e-09] [ 2.73006459e-09 1.57620353e-09 -1.09901462e-09] [-3.76972774e-25 -3.15240705e-09 -1.09901462e-09] [ 2.73006459e-09 -1.57620353e-09 1.09901462e-09] [-3.66175324e-26 3.15240705e-09 1.09901462e-09] [-2.73006459e-09 -1.57620353e-09 1.09901462e-09] [-2.73006459e-09 1.57620353e-09 -1.09901462e-09] [ 2.73006459e-09 1.57620353e-09 -1.09901462e-09] [-2.45667525e-25 -3.15240705e-09 -1.09901462e-09] [ 2.73006459e-09 -1.57620353e-09 1.09901462e-09] [-3.66175324e-26 3.15240705e-09 1.09901462e-09] [-2.73006459e-09 -1.57620353e-09 1.09901462e-09] [-2.73006459e-09 1.57620353e-09 -1.09901462e-09] [ 2.73006459e-09 1.57620353e-09 -1.09901462e-09] [-2.45667525e-25 -3.15240705e-09 -1.09901462e-09] [ 1.26078329e-26 3.71082084e-25 4.74516972e-09] [-1.26080124e-26 -3.71082084e-25 -4.74516972e-09] [ 1.26079525e-26 3.71082084e-25 4.74516972e-09] [-1.26087901e-26 -3.71079597e-25 -4.74516972e-09] [ 1.26087901e-26 3.71079597e-25 4.74516972e-09] [-1.26087901e-26 -3.71079597e-25 -4.74516972e-09]] stress = [-1.10929650e-10 -1.10929650e-10 -3.74683369e-10 -1.59101519e-25 -5.78758368e-26 -3.09750155e-26] energy per atom = -5.744882551643523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0