element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_8_4a_4a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.103', '0.19170419', '0.335427', '89.3428', '0.99992306', '0.00078696576', '0.19996927', '0.57308228', '0.8657208', '0.61946441', '0.53158946', '0.50119416', '0.98074911', '0.6564571', '0.50589514', '0.15643052', '0.64689774', '0.55682484', '0.31235543', '0.60735972'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] representative atom coordinates = [[7.6940000e-05 0.0000000e+00 9.9921303e-01] [8.0003073e-01 0.0000000e+00 4.2691772e-01] [1.3427920e-01 0.0000000e+00 3.8053559e-01] [4.6841054e-01 0.0000000e+00 4.9880584e-01] [1.9250890e-02 0.0000000e+00 3.4354290e-01] [4.9410486e-01 0.0000000e+00 8.4356948e-01] [3.5310226e-01 0.0000000e+00 4.4317516e-01] [6.8764457e-01 0.0000000e+00 3.9264028e-01]] spacegroup = 8 cell = [[13.103, 0, 0], [0, 2.5119, 0], [0.050412026974429, 0, 4.3948108761966]] ========================================= Step Time Energy fmax BFGS: 0 13:23:19 -102.894833 1.743064 BFGS: 1 13:23:19 -103.046321 0.713986 BFGS: 2 13:23:19 -103.068299 0.260096 BFGS: 3 13:23:19 -103.073768 0.216823 BFGS: 4 13:23:19 -103.082749 0.177037 BFGS: 5 13:23:19 -103.087076 0.151741 BFGS: 6 13:23:19 -103.091792 0.127195 BFGS: 7 13:23:19 -103.093733 0.088880 BFGS: 8 13:23:19 -103.094954 0.060050 BFGS: 9 13:23:20 -103.095550 0.058805 BFGS: 10 13:23:20 -103.095980 0.057030 BFGS: 11 13:23:20 -103.096335 0.054283 BFGS: 12 13:23:20 -103.096763 0.049841 BFGS: 13 13:23:20 -103.097389 0.056180 BFGS: 14 13:23:20 -103.098243 0.073141 BFGS: 15 13:23:20 -103.099010 0.058909 BFGS: 16 13:23:20 -103.099390 0.033821 BFGS: 17 13:23:20 -103.099546 0.034137 BFGS: 18 13:23:20 -103.099694 0.033038 BFGS: 19 13:23:20 -103.099967 0.049085 BFGS: 20 13:23:20 -103.100424 0.060986 BFGS: 21 13:23:20 -103.101036 0.051988 BFGS: 22 13:23:20 -103.101600 0.045404 BFGS: 23 13:23:20 -103.101963 0.042491 BFGS: 24 13:23:20 -103.102166 0.046399 BFGS: 25 13:23:20 -103.102326 0.046828 BFGS: 26 13:23:20 -103.102534 0.045521 BFGS: 27 13:23:20 -103.102904 0.051679 BFGS: 28 13:23:20 -103.103639 0.076773 BFGS: 29 13:23:20 -103.104939 0.117304 BFGS: 30 13:23:21 -103.106266 0.118639 BFGS: 31 13:23:21 -103.107463 0.076460 BFGS: 32 13:23:21 -103.107942 0.047972 BFGS: 33 13:23:21 -103.108087 0.046016 BFGS: 34 13:23:21 -103.108280 0.042606 BFGS: 35 13:23:21 -103.108578 0.047751 BFGS: 36 13:23:22 -103.109040 0.053143 BFGS: 37 13:23:22 -103.109496 0.036634 BFGS: 38 13:23:22 -103.109809 0.032647 BFGS: 39 13:23:22 -103.109973 0.024260 BFGS: 40 13:23:22 -103.110057 0.014826 BFGS: 41 13:23:22 -103.110093 0.009771 BFGS: 42 13:23:23 -103.110106 0.010227 BFGS: 43 13:23:23 -103.110115 0.010117 BFGS: 44 13:23:23 -103.110130 0.008909 BFGS: 45 13:23:23 -103.110150 0.009533 BFGS: 46 13:23:24 -103.110166 0.006174 BFGS: 47 13:23:24 -103.110171 0.001892 BFGS: 48 13:23:24 -103.110172 0.001543 BFGS: 49 13:23:24 -103.110172 0.001433 BFGS: 50 13:23:24 -103.110173 0.001284 BFGS: 51 13:23:24 -103.110174 0.001637 BFGS: 52 13:23:24 -103.110175 0.002423 BFGS: 53 13:23:24 -103.110176 0.002557 BFGS: 54 13:23:25 -103.110177 0.001537 BFGS: 55 13:23:25 -103.110177 0.000429 BFGS: 56 13:23:25 -103.110177 0.000058 BFGS: 57 13:23:25 -103.110177 0.000014 BFGS: 58 13:23:25 -103.110177 0.000003 BFGS: 59 13:23:25 -103.110177 0.000000 BFGS: 60 13:23:25 -103.110177 0.000000 BFGS: 61 13:23:25 -103.110177 0.000000 BFGS: 62 13:23:25 -103.110177 0.000000 Minimization converged after 62 steps. Maximum force component: 4.273682961934152e-09 eV/Angstrom Maximum stress component: 9.65147702001896e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[9.99572675e-01 1.07325261e-33 9.97337922e-01] [4.99572675e-01 5.00000000e-01 9.97337922e-01] [7.99016141e-01 0.00000000e+00 4.34296097e-01] [2.99016141e-01 5.00000000e-01 4.34296097e-01] [1.35064494e-01 0.00000000e+00 3.78646993e-01] [6.35064494e-01 5.00000000e-01 3.78646993e-01] [4.70772095e-01 6.13287203e-34 4.91484029e-01] [9.70772095e-01 5.00000000e-01 4.91484029e-01] [1.93648228e-02 1.34156576e-34 3.38744611e-01] [5.19364823e-01 5.00000000e-01 3.38744611e-01] [4.90444094e-01 2.29982701e-34 8.38200836e-01] [9.90444094e-01 5.00000000e-01 8.38200836e-01] [3.53280351e-01 0.00000000e+00 4.52493216e-01] [8.53280351e-01 5.00000000e-01 4.52493216e-01] [6.89385318e-01 2.31899224e-33 3.97196296e-01] [1.89385318e-01 5.00000000e-01 3.97196296e-01]] cellpar = Cell([[13.019633664084465, 8.580785645077429e-18, 0.3206240463112988], [1.6476542358844304e-18, 2.512271488929201, -5.329910759606136e-19], [0.15835820265666833, -8.903330854915993e-19, 4.361832917985503]]) forces = [[ 1.23755794e-10 4.29370314e-28 -1.52074678e-09] [ 1.23755794e-10 4.29370314e-28 -1.52074678e-09] [-4.81992436e-10 -2.15848863e-28 -4.57938350e-10] [-4.81992436e-10 -2.15848863e-28 -4.57938350e-10] [ 1.43734927e-09 5.14805239e-28 1.93024882e-09] [ 1.43734927e-09 5.14805239e-28 1.93024882e-09] [ 2.58201476e-09 7.40757810e-28 4.27368296e-09] [ 2.58201476e-09 7.40757810e-28 4.27368296e-09] [-3.54001592e-09 -1.48616376e-27 -3.79773273e-09] [-3.54001592e-09 -1.48616376e-27 -3.79773273e-09] [-7.50090558e-10 -5.12243643e-28 5.98856562e-11] [-7.50090558e-10 -5.12243643e-28 5.98856562e-11] [-1.63870908e-09 -1.28046263e-27 8.37831399e-10] [-1.63870908e-09 -1.28046263e-27 8.37831399e-10] [ 2.26770839e-09 1.80978062e-27 -1.32515052e-09] [ 2.26770839e-09 1.80978062e-27 -1.32515052e-09]] stress = [-1.32629882e-11 -5.44644846e-11 9.65147702e-11 -1.90901628e-29 2.65714575e-11 6.90332026e-30] energy per atom = -6.444386062765042 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0