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 13:13:24 -102.894833 1.7431 BFGS: 1 13:13:24 -103.046321 0.7140 BFGS: 2 13:13:24 -103.068299 0.2601 BFGS: 3 13:13:24 -103.073768 0.2168 BFGS: 4 13:13:24 -103.082749 0.1770 BFGS: 5 13:13:24 -103.087076 0.1517 BFGS: 6 13:13:24 -103.091792 0.1272 BFGS: 7 13:13:24 -103.093733 0.0889 BFGS: 8 13:13:24 -103.094954 0.0600 BFGS: 9 13:13:24 -103.095550 0.0588 BFGS: 10 13:13:24 -103.095980 0.0570 BFGS: 11 13:13:24 -103.096335 0.0543 BFGS: 12 13:13:24 -103.096763 0.0498 BFGS: 13 13:13:24 -103.097389 0.0562 BFGS: 14 13:13:25 -103.098243 0.0731 BFGS: 15 13:13:25 -103.099010 0.0589 BFGS: 16 13:13:25 -103.099390 0.0338 BFGS: 17 13:13:25 -103.099546 0.0341 BFGS: 18 13:13:25 -103.099694 0.0330 BFGS: 19 13:13:25 -103.099967 0.0491 BFGS: 20 13:13:25 -103.100424 0.0610 BFGS: 21 13:13:25 -103.101036 0.0520 BFGS: 22 13:13:25 -103.101600 0.0454 BFGS: 23 13:13:25 -103.101963 0.0425 BFGS: 24 13:13:25 -103.102166 0.0464 BFGS: 25 13:13:25 -103.102326 0.0468 BFGS: 26 13:13:25 -103.102534 0.0455 BFGS: 27 13:13:25 -103.102904 0.0517 BFGS: 28 13:13:25 -103.103639 0.0768 BFGS: 29 13:13:25 -103.104939 0.1173 BFGS: 30 13:13:25 -103.106266 0.1186 BFGS: 31 13:13:25 -103.107463 0.0765 BFGS: 32 13:13:26 -103.107942 0.0480 BFGS: 33 13:13:26 -103.108087 0.0460 BFGS: 34 13:13:26 -103.108280 0.0426 BFGS: 35 13:13:26 -103.108578 0.0478 BFGS: 36 13:13:26 -103.109040 0.0531 BFGS: 37 13:13:26 -103.109496 0.0366 BFGS: 38 13:13:26 -103.109809 0.0326 BFGS: 39 13:13:26 -103.109973 0.0243 BFGS: 40 13:13:26 -103.110057 0.0148 BFGS: 41 13:13:26 -103.110093 0.0098 BFGS: 42 13:13:26 -103.110106 0.0102 BFGS: 43 13:13:26 -103.110115 0.0101 BFGS: 44 13:13:26 -103.110130 0.0089 BFGS: 45 13:13:26 -103.110150 0.0095 BFGS: 46 13:13:26 -103.110166 0.0062 BFGS: 47 13:13:26 -103.110171 0.0019 BFGS: 48 13:13:26 -103.110172 0.0015 BFGS: 49 13:13:26 -103.110172 0.0014 BFGS: 50 13:13:26 -103.110173 0.0013 BFGS: 51 13:13:27 -103.110174 0.0016 BFGS: 52 13:13:27 -103.110175 0.0024 BFGS: 53 13:13:27 -103.110176 0.0026 BFGS: 54 13:13:27 -103.110177 0.0015 BFGS: 55 13:13:27 -103.110177 0.0004 BFGS: 56 13:13:27 -103.110177 0.0001 BFGS: 57 13:13:27 -103.110177 0.0000 BFGS: 58 13:13:27 -103.110177 0.0000 BFGS: 59 13:13:27 -103.110177 0.0000 BFGS: 60 13:13:27 -103.110177 0.0000 BFGS: 61 13:13:27 -103.110177 0.0000 BFGS: 62 13:13:27 -103.110177 0.0000 Minimization converged after 62 steps. Maximum force component: 4.273650516153961e-09 eV/Angstrom Maximum stress component: 9.652253945008202e-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 3.23413174e-35 9.97337922e-01] [4.99572675e-01 5.00000000e-01 9.97337922e-01] [7.99016141e-01 1.21579397e-34 4.34296097e-01] [2.99016141e-01 5.00000000e-01 4.34296097e-01] [1.35064494e-01 3.95282768e-35 3.78646993e-01] [6.35064494e-01 5.00000000e-01 3.78646993e-01] [4.70772095e-01 6.31853515e-35 4.91484029e-01] [9.70772095e-01 5.00000000e-01 4.91484029e-01] [1.93648228e-02 2.24592482e-36 3.38744611e-01] [5.19364823e-01 5.00000000e-01 3.38744611e-01] [4.90444094e-01 5.74956753e-35 8.38200836e-01] [9.90444094e-01 5.00000000e-01 8.38200836e-01] [3.53280351e-01 6.61799179e-35 4.52493216e-01] [8.53280351e-01 5.00000000e-01 4.52493216e-01] [6.89385318e-01 0.00000000e+00 3.97196296e-01] [1.89385318e-01 5.00000000e-01 3.97196296e-01]] cellpar = Cell([[13.019633664084422, -7.728767868462263e-19, 0.32062404631164426], [-1.4886801968234308e-19, 2.5122714889291977, 5.076404327197961e-21], [0.15835820265680128, -1.5873504444917752e-21, 4.361832917985487]]) forces = [[ 1.23878439e-10 -1.00855546e-29 -1.52067624e-09] [ 1.23878439e-10 -1.00855546e-29 -1.52067624e-09] [-4.82126490e-10 2.78203829e-29 -4.57978522e-10] [-4.82126490e-10 2.78203829e-29 -4.57978522e-10] [ 1.43731074e-09 -8.19250537e-29 1.93022632e-09] [ 1.43731074e-09 -8.19250537e-29 1.93022632e-09] [ 2.58199602e-09 -1.45725430e-28 4.27365052e-09] [ 2.58199602e-09 -1.45725430e-28 4.27365052e-09] [-3.54002357e-09 2.03491715e-28 -3.79778267e-09] [-3.54002357e-09 2.03491715e-28 -3.79778267e-09] [-7.50142527e-10 4.46706225e-29 5.98133006e-11] [-7.50142527e-10 4.46706225e-29 5.98133006e-11] [-1.63863158e-09 9.88476271e-29 8.37858851e-10] [-1.63863158e-09 9.88476271e-29 8.37858851e-10] [ 2.26773913e-09 -1.37094298e-28 -1.32510001e-09] [ 2.26773913e-09 -1.37094298e-28 -1.32510001e-09]] stress = [-1.32586390e-11 -5.44678787e-11 9.65225395e-11 1.72530133e-30 2.65792961e-11 -6.23447699e-31] energy per atom = -6.444386062765053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0