element(s): ['B', 'N'] AFLOW prototype label: AB_oF32_70_e_f Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0526', '0.97416556', '0.71109945', '0.27505371', '0.94759177'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.34994629 0. 0. ] [0. 0.67740823 0. ]] spacegroup = 70 cell = [[7.0526, 0, 0], [0, 6.8704, 0], [0, 0, 5.0151]] ========================================= Step Time Energy fmax BFGS: 0 14:42:08 -176.744923 10.879873 BFGS: 1 14:42:08 -181.088020 2.910380 BFGS: 2 14:42:08 -182.652574 2.643010 BFGS: 3 14:42:08 -183.407680 2.159503 BFGS: 4 14:42:08 -183.728197 1.569351 BFGS: 5 14:42:08 -183.848653 0.987553 BFGS: 6 14:42:08 -183.912361 0.950323 BFGS: 7 14:42:08 -183.988889 0.898949 BFGS: 8 14:42:08 -184.057962 0.847079 BFGS: 9 14:42:08 -184.120236 0.795653 BFGS: 10 14:42:08 -184.176486 0.745090 BFGS: 11 14:42:08 -184.227477 0.695582 BFGS: 12 14:42:08 -184.273922 0.647223 BFGS: 13 14:42:08 -184.316456 0.600060 BFGS: 14 14:42:08 -184.355631 0.554122 BFGS: 15 14:42:08 -184.391915 0.509426 BFGS: 16 14:42:09 -184.425697 0.465985 BFGS: 17 14:42:09 -184.457292 0.423812 BFGS: 18 14:42:09 -184.486943 0.382923 BFGS: 19 14:42:09 -184.514834 0.356522 BFGS: 20 14:42:09 -184.541091 0.357601 BFGS: 21 14:42:09 -184.565792 0.352315 BFGS: 22 14:42:09 -184.588972 0.340459 BFGS: 23 14:42:09 -184.610635 0.321731 BFGS: 24 14:42:09 -184.630756 0.344491 BFGS: 25 14:42:09 -184.649299 0.381223 BFGS: 26 14:42:09 -184.666237 0.417366 BFGS: 27 14:42:09 -184.681596 0.452597 BFGS: 28 14:42:09 -184.695560 0.486306 BFGS: 29 14:42:09 -184.708800 0.517045 BFGS: 30 14:42:09 -184.722636 0.536443 BFGS: 31 14:42:09 -184.737213 0.528361 BFGS: 32 14:42:09 -184.752138 0.505059 BFGS: 33 14:42:10 -184.767581 0.475033 BFGS: 34 14:42:10 -184.783222 0.442891 BFGS: 35 14:42:10 -184.798961 0.411126 BFGS: 36 14:42:10 -184.814850 0.380852 BFGS: 37 14:42:10 -184.830976 0.352425 BFGS: 38 14:42:10 -184.847390 0.342718 BFGS: 39 14:42:10 -184.864109 0.342222 BFGS: 40 14:42:10 -184.881112 0.339864 BFGS: 41 14:42:10 -184.898360 0.335897 BFGS: 42 14:42:10 -184.915795 0.330505 BFGS: 43 14:42:10 -184.933349 0.323830 BFGS: 44 14:42:10 -184.950944 0.315986 BFGS: 45 14:42:10 -184.968498 0.307069 BFGS: 46 14:42:10 -184.985923 0.297160 BFGS: 47 14:42:10 -185.003130 0.286333 BFGS: 48 14:42:10 -185.020026 0.274650 BFGS: 49 14:42:10 -185.036519 0.262171 BFGS: 50 14:42:10 -185.052518 0.248949 BFGS: 51 14:42:10 -185.067932 0.235032 BFGS: 52 14:42:10 -185.082673 0.220462 BFGS: 53 14:42:10 -185.096657 0.205279 BFGS: 54 14:42:10 -185.109802 0.189517 BFGS: 55 14:42:10 -185.122030 0.173202 BFGS: 56 14:42:10 -185.133266 0.156359 BFGS: 57 14:42:10 -185.143440 0.139000 BFGS: 58 14:42:10 -185.152482 0.121132 BFGS: 59 14:42:10 -185.160227 0.102998 BFGS: 60 14:42:10 -185.166630 0.084695 BFGS: 61 14:42:10 -185.171699 0.066205 BFGS: 62 14:42:10 -185.175443 0.051298 BFGS: 63 14:42:10 -185.177868 0.036781 BFGS: 64 14:42:10 -185.178982 0.021396 BFGS: 65 14:42:10 -185.179078 0.015374 BFGS: 66 14:42:11 -185.179098 0.013730 BFGS: 67 14:42:11 -185.179140 0.009548 BFGS: 68 14:42:11 -185.179146 0.009268 BFGS: 69 14:42:11 -185.179151 0.009425 BFGS: 70 14:42:11 -185.179161 0.009637 BFGS: 71 14:42:11 -185.179186 0.009756 BFGS: 72 14:42:11 -185.179240 0.009238 BFGS: 73 14:42:11 -185.179335 0.007177 BFGS: 74 14:42:11 -185.179435 0.005634 BFGS: 75 14:42:11 -185.179484 0.002323 BFGS: 76 14:42:11 -185.179492 0.000404 BFGS: 77 14:42:11 -185.179492 0.000039 BFGS: 78 14:42:11 -185.179492 0.000008 BFGS: 79 14:42:11 -185.179492 0.000002 BFGS: 80 14:42:11 -185.179492 0.000000 BFGS: 81 14:42:11 -185.179492 0.000000 BFGS: 82 14:42:11 -185.179492 0.000000 Minimization converged after 82 steps. Maximum force component: 7.187513032663741e-09 eV/Angstrom Maximum stress component: 9.909010510544818e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.43839764e-01 5.66141589e-34 0.00000000e+00] [6.56160236e-01 2.05912403e-32 0.00000000e+00] [9.06160236e-01 2.50000000e-01 2.50000000e-01] [5.93839764e-01 2.50000000e-01 2.50000000e-01] [3.43839764e-01 5.00000000e-01 5.00000000e-01] [6.56160236e-01 5.00000000e-01 5.00000000e-01] [9.06160236e-01 7.50000000e-01 7.50000000e-01] [5.93839764e-01 7.50000000e-01 7.50000000e-01] [8.43839764e-01 1.05756583e-32 5.00000000e-01] [1.56160236e-01 1.52030359e-32 5.00000000e-01] [4.06160236e-01 2.50000000e-01 7.50000000e-01] [9.38397644e-02 2.50000000e-01 7.50000000e-01] [8.43839764e-01 5.00000000e-01 0.00000000e+00] [1.56160236e-01 5.00000000e-01 0.00000000e+00] [4.06160236e-01 7.50000000e-01 2.50000000e-01] [9.38397644e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 6.56160236e-01 1.60730319e-33] [0.00000000e+00 3.43839764e-01 2.15720687e-34] [2.50000000e-01 5.93839764e-01 2.50000000e-01] [2.50000000e-01 9.06160236e-01 2.50000000e-01] [0.00000000e+00 1.56160236e-01 5.00000000e-01] [0.00000000e+00 8.43839764e-01 5.00000000e-01] [2.50000000e-01 9.38397643e-02 7.50000000e-01] [2.50000000e-01 4.06160236e-01 7.50000000e-01] [5.00000000e-01 6.56160236e-01 5.00000000e-01] [5.00000000e-01 3.43839764e-01 5.00000000e-01] [7.50000000e-01 5.93839764e-01 7.50000000e-01] [7.50000000e-01 9.06160236e-01 7.50000000e-01] [5.00000000e-01 1.56160236e-01 0.00000000e+00] [5.00000000e-01 8.43839764e-01 0.00000000e+00] [7.50000000e-01 9.38397643e-02 2.50000000e-01] [7.50000000e-01 4.06160236e-01 2.50000000e-01]] cellpar = Cell([7.395897375611965, 7.395897376080656, 4.828588263909572]) forces = [[ 3.03589894e-09 -1.09393768e-30 -7.14203345e-31] [-3.03589894e-09 7.29291787e-31 -2.38067782e-31] [-3.03589894e-09 0.00000000e+00 4.76135564e-31] [ 3.03589894e-09 -1.09393768e-30 1.19033891e-31] [ 3.03589894e-09 0.00000000e+00 -9.52271127e-31] [-3.03589894e-09 -1.45858357e-30 -4.76135564e-31] [-3.03589894e-09 -1.73206800e-30 -4.76135564e-31] [ 3.03589894e-09 7.29291787e-31 3.12463964e-31] [ 3.03589894e-09 1.45858357e-30 4.76135564e-31] [-3.03589894e-09 -7.29291787e-31 -3.57101673e-31] [-3.03589894e-09 3.64645894e-31 4.76135564e-31] [ 3.03589894e-09 7.29291787e-31 -4.76135564e-31] [ 3.03589894e-09 7.29291787e-31 4.76135564e-31] [-3.03589894e-09 7.29291787e-31 -1.19033891e-31] [-3.03589894e-09 -7.29291787e-31 -2.38067782e-31] [ 3.03589894e-09 -7.29291787e-31 -2.38067782e-31] [ 0.00000000e+00 -7.18751303e-09 4.76135564e-31] [ 0.00000000e+00 7.18751303e-09 4.76135564e-31] [-1.36742210e-31 7.18751303e-09 3.57101673e-31] [-3.64645894e-31 -7.18751303e-09 4.76135564e-31] [ 0.00000000e+00 -7.18751303e-09 2.38067782e-31] [ 0.00000000e+00 7.18751303e-09 4.76135564e-31] [ 0.00000000e+00 7.18751303e-09 2.38067782e-31] [-3.64645894e-31 -7.18751303e-09 4.76135564e-31] [ 0.00000000e+00 -7.18751303e-09 -7.14203345e-31] [ 0.00000000e+00 7.18751303e-09 -2.38067782e-31] [ 0.00000000e+00 7.18751303e-09 -2.38067782e-31] [ 0.00000000e+00 -7.18751303e-09 2.38067782e-31] [ 0.00000000e+00 -7.18751303e-09 -7.14203345e-31] [ 1.42439802e-31 7.18751303e-09 -2.67826255e-31] [ 0.00000000e+00 7.18751303e-09 2.38067782e-31] [ 0.00000000e+00 -7.18751303e-09 -8.33237236e-31]] stress = [-9.90901051e-11 -1.04392144e-11 -3.56746675e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.786859129676629 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0