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 13:46:28 -176.744923 10.8799 BFGS: 1 13:46:28 -181.088020 2.9104 BFGS: 2 13:46:29 -182.652574 2.6430 BFGS: 3 13:46:29 -183.407680 2.1595 BFGS: 4 13:46:29 -183.728197 1.5694 BFGS: 5 13:46:29 -183.848653 0.9876 BFGS: 6 13:46:29 -183.912361 0.9503 BFGS: 7 13:46:29 -183.988889 0.8989 BFGS: 8 13:46:29 -184.057962 0.8471 BFGS: 9 13:46:29 -184.120236 0.7957 BFGS: 10 13:46:29 -184.176486 0.7451 BFGS: 11 13:46:30 -184.227477 0.6956 BFGS: 12 13:46:30 -184.273922 0.6472 BFGS: 13 13:46:30 -184.316456 0.6001 BFGS: 14 13:46:30 -184.355631 0.5541 BFGS: 15 13:46:30 -184.391915 0.5094 BFGS: 16 13:46:30 -184.425697 0.4660 BFGS: 17 13:46:30 -184.457292 0.4238 BFGS: 18 13:46:30 -184.486943 0.3829 BFGS: 19 13:46:31 -184.514834 0.3565 BFGS: 20 13:46:31 -184.541091 0.3576 BFGS: 21 13:46:31 -184.565792 0.3523 BFGS: 22 13:46:31 -184.588972 0.3405 BFGS: 23 13:46:31 -184.610635 0.3217 BFGS: 24 13:46:31 -184.630756 0.3445 BFGS: 25 13:46:31 -184.649299 0.3812 BFGS: 26 13:46:31 -184.666237 0.4174 BFGS: 27 13:46:31 -184.681596 0.4526 BFGS: 28 13:46:32 -184.695560 0.4863 BFGS: 29 13:46:32 -184.708800 0.5170 BFGS: 30 13:46:32 -184.722636 0.5364 BFGS: 31 13:46:32 -184.737213 0.5284 BFGS: 32 13:46:32 -184.752138 0.5051 BFGS: 33 13:46:32 -184.767581 0.4750 BFGS: 34 13:46:32 -184.783222 0.4429 BFGS: 35 13:46:32 -184.798961 0.4111 BFGS: 36 13:46:32 -184.814850 0.3809 BFGS: 37 13:46:33 -184.830976 0.3524 BFGS: 38 13:46:33 -184.847390 0.3427 BFGS: 39 13:46:33 -184.864109 0.3422 BFGS: 40 13:46:33 -184.881112 0.3399 BFGS: 41 13:46:33 -184.898360 0.3359 BFGS: 42 13:46:33 -184.915795 0.3305 BFGS: 43 13:46:33 -184.933349 0.3238 BFGS: 44 13:46:33 -184.950944 0.3160 BFGS: 45 13:46:34 -184.968498 0.3071 BFGS: 46 13:46:34 -184.985923 0.2972 BFGS: 47 13:46:34 -185.003130 0.2863 BFGS: 48 13:46:34 -185.020026 0.2747 BFGS: 49 13:46:34 -185.036519 0.2622 BFGS: 50 13:46:34 -185.052518 0.2489 BFGS: 51 13:46:34 -185.067932 0.2350 BFGS: 52 13:46:34 -185.082673 0.2205 BFGS: 53 13:46:34 -185.096657 0.2053 BFGS: 54 13:46:35 -185.109802 0.1895 BFGS: 55 13:46:35 -185.122030 0.1732 BFGS: 56 13:46:35 -185.133266 0.1564 BFGS: 57 13:46:35 -185.143440 0.1390 BFGS: 58 13:46:35 -185.152482 0.1211 BFGS: 59 13:46:35 -185.160227 0.1030 BFGS: 60 13:46:35 -185.166630 0.0847 BFGS: 61 13:46:35 -185.171699 0.0662 BFGS: 62 13:46:36 -185.175443 0.0513 BFGS: 63 13:46:36 -185.177868 0.0368 BFGS: 64 13:46:36 -185.178982 0.0214 BFGS: 65 13:46:36 -185.179078 0.0154 BFGS: 66 13:46:36 -185.179098 0.0137 BFGS: 67 13:46:36 -185.179140 0.0095 BFGS: 68 13:46:36 -185.179146 0.0093 BFGS: 69 13:46:36 -185.179151 0.0094 BFGS: 70 13:46:36 -185.179161 0.0096 BFGS: 71 13:46:37 -185.179186 0.0098 BFGS: 72 13:46:37 -185.179240 0.0092 BFGS: 73 13:46:37 -185.179335 0.0072 BFGS: 74 13:46:37 -185.179435 0.0056 BFGS: 75 13:46:37 -185.179484 0.0023 BFGS: 76 13:46:37 -185.179492 0.0004 BFGS: 77 13:46:37 -185.179492 0.0000 BFGS: 78 13:46:37 -185.179492 0.0000 BFGS: 79 13:46:37 -185.179492 0.0000 BFGS: 80 13:46:38 -185.179492 0.0000 BFGS: 81 13:46:38 -185.179492 0.0000 BFGS: 82 13:46:38 -185.179492 0.0000 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