element(s): ['B'] AFLOW prototype label: A_oP28_58_3g2h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0403', '1.1128306', '1.3731722', '0.85200534', '0.22879577', '0.33564542', '0.50803884', '0.67015317', '0.97939715', '0.15280966', '0.59256829', '0.79091291', '0.83940182', '0.71887849', '0.87435176'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0.85200534 0.22879577 0. ] [0.33564542 0.50803884 0. ] [0.67015317 0.97939715 0. ] [0.15280966 0.59256829 0.79091291] [0.83940182 0.71887849 0.87435176]] spacegroup = 58 cell = [[5.0403, 0, 0], [0, 5.609, 0], [0, 0, 6.9212]] ========================================= Step Time Energy fmax BFGS: 0 16:11:43 -151.680929 6.676484 BFGS: 1 16:11:43 -153.655752 3.513397 BFGS: 2 16:11:43 -155.019378 2.074056 BFGS: 3 16:11:43 -155.569152 2.410449 BFGS: 4 16:11:44 -155.733064 2.314450 BFGS: 5 16:11:44 -155.907039 2.232130 BFGS: 6 16:11:44 -156.057228 2.118412 BFGS: 7 16:11:44 -156.187623 2.006853 BFGS: 8 16:11:44 -156.299641 1.898234 BFGS: 9 16:11:44 -156.399952 1.790149 BFGS: 10 16:11:44 -156.491800 1.680635 BFGS: 11 16:11:44 -156.577072 1.572102 BFGS: 12 16:11:44 -156.656765 1.464137 BFGS: 13 16:11:44 -156.733409 1.364987 BFGS: 14 16:11:44 -156.807119 1.269139 BFGS: 15 16:11:44 -156.877085 1.175026 BFGS: 16 16:11:44 -156.942849 1.082704 BFGS: 17 16:11:44 -157.004225 0.991620 BFGS: 18 16:11:44 -157.061262 0.901335 BFGS: 19 16:11:44 -157.114070 0.811898 BFGS: 20 16:11:44 -157.162734 0.723340 BFGS: 21 16:11:44 -157.207353 0.635725 BFGS: 22 16:11:44 -157.248057 0.549381 BFGS: 23 16:11:44 -157.285005 0.469420 BFGS: 24 16:11:44 -157.318707 0.399830 BFGS: 25 16:11:44 -157.349344 0.414325 BFGS: 26 16:11:44 -157.376938 0.427292 BFGS: 27 16:11:44 -157.401694 0.438927 BFGS: 28 16:11:44 -157.423688 0.444668 BFGS: 29 16:11:44 -157.442881 0.449967 BFGS: 30 16:11:44 -157.459494 0.453411 BFGS: 31 16:11:44 -157.474031 0.450117 BFGS: 32 16:11:44 -157.487214 0.442531 BFGS: 33 16:11:44 -157.499705 0.429397 BFGS: 34 16:11:44 -157.512594 0.405780 BFGS: 35 16:11:44 -157.526886 0.364941 BFGS: 36 16:11:44 -157.541285 0.307752 BFGS: 37 16:11:45 -157.557315 0.231914 BFGS: 38 16:11:45 -157.572876 0.153371 BFGS: 39 16:11:45 -157.579890 0.108176 BFGS: 40 16:11:45 -157.582916 0.095895 BFGS: 41 16:11:45 -157.585118 0.090204 BFGS: 42 16:11:45 -157.587901 0.082036 BFGS: 43 16:11:45 -157.590321 0.068383 BFGS: 44 16:11:45 -157.592579 0.091113 BFGS: 45 16:11:45 -157.595338 0.103982 BFGS: 46 16:11:45 -157.599558 0.139965 BFGS: 47 16:11:45 -157.604975 0.161820 BFGS: 48 16:11:45 -157.611695 0.092499 BFGS: 49 16:11:45 -157.615706 0.110140 BFGS: 50 16:11:45 -157.617682 0.097873 BFGS: 51 16:11:45 -157.618763 0.060731 BFGS: 52 16:11:45 -157.619518 0.041618 BFGS: 53 16:11:45 -157.619978 0.044717 BFGS: 54 16:11:45 -157.620163 0.049168 BFGS: 55 16:11:45 -157.620324 0.053152 BFGS: 56 16:11:45 -157.620647 0.057857 BFGS: 57 16:11:45 -157.621303 0.061817 BFGS: 58 16:11:45 -157.622531 0.065209 BFGS: 59 16:11:45 -157.624265 0.077429 BFGS: 60 16:11:45 -157.625758 0.061064 BFGS: 61 16:11:45 -157.626432 0.029320 BFGS: 62 16:11:46 -157.626550 0.006941 BFGS: 63 16:11:46 -157.626564 0.001833 BFGS: 64 16:11:46 -157.626566 0.000677 BFGS: 65 16:11:46 -157.626566 0.000220 BFGS: 66 16:11:46 -157.626566 0.000122 BFGS: 67 16:11:46 -157.626566 0.000054 BFGS: 68 16:11:46 -157.626566 0.000007 BFGS: 69 16:11:46 -157.626566 0.000002 BFGS: 70 16:11:46 -157.626566 0.000001 BFGS: 71 16:11:46 -157.626566 0.000000 BFGS: 72 16:11:46 -157.626566 0.000000 BFGS: 73 16:11:46 -157.626566 0.000000 BFGS: 74 16:11:46 -157.626566 0.000000 BFGS: 75 16:11:47 -157.626566 0.000000 BFGS: 76 16:11:47 -157.626566 0.000000 Minimization converged after 76 steps. Maximum force component: 6.985354572552893e-09 eV/Angstrom Maximum stress component: 2.8121436687615276e-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'] basis = [[8.45074332e-01 2.26561111e-01 3.33841113e-36] [1.54925668e-01 7.73438889e-01 6.94717161e-36] [6.54925668e-01 7.26561111e-01 5.00000000e-01] [3.45074332e-01 2.73438889e-01 5.00000000e-01] [3.29094464e-01 4.94986284e-01 0.00000000e+00] [6.70905536e-01 5.05013716e-01 1.22250552e-36] [1.70905536e-01 9.94986284e-01 5.00000000e-01] [8.29094464e-01 5.01371602e-03 5.00000000e-01] [6.68040840e-01 9.55842688e-01 3.05617052e-37] [3.31959160e-01 4.41573118e-02 0.00000000e+00] [8.31959160e-01 4.55842688e-01 5.00000000e-01] [1.68040840e-01 5.44157312e-01 5.00000000e-01] [1.50132186e-01 5.81202579e-01 7.77199416e-01] [8.49867814e-01 4.18797421e-01 7.77199416e-01] [3.49867814e-01 8.12025787e-02 7.22800584e-01] [6.50132186e-01 9.18797421e-01 7.22800584e-01] [8.49867814e-01 4.18797421e-01 2.22800584e-01] [1.50132186e-01 5.81202579e-01 2.22800584e-01] [6.50132186e-01 9.18797421e-01 2.77199416e-01] [3.49867814e-01 8.12025787e-02 2.77199416e-01] [8.56450425e-01 7.27193081e-01 8.63829832e-01] [1.43549575e-01 2.72806919e-01 8.63829832e-01] [6.43549575e-01 2.27193081e-01 6.36170168e-01] [3.56450425e-01 7.72806919e-01 6.36170168e-01] [1.43549575e-01 2.72806919e-01 1.36170168e-01] [8.56450425e-01 7.27193081e-01 1.36170168e-01] [3.56450425e-01 7.72806919e-01 3.63829832e-01] [6.43549575e-01 2.27193081e-01 3.63829832e-01]] cellpar = Cell([[5.177254940537918, 4.92440284953021e-37, 0.0], [-6.794463488314251e-36, 5.564492570814423, 0.0], [0.0, 0.0, 6.515013895258197]]) forces = [[ 3.60795660e-09 -9.64077707e-11 0.00000000e+00] [-3.60795660e-09 9.64077707e-11 0.00000000e+00] [-3.60795660e-09 -9.64077707e-11 0.00000000e+00] [ 3.60795660e-09 9.64077707e-11 0.00000000e+00] [ 2.96441234e-09 6.98535457e-09 0.00000000e+00] [-2.96441234e-09 -6.98535457e-09 0.00000000e+00] [-2.96441234e-09 6.98535457e-09 0.00000000e+00] [ 2.96441234e-09 -6.98535457e-09 0.00000000e+00] [ 1.02777520e-09 1.32728584e-09 -6.42429970e-31] [-1.02777520e-09 -1.32728584e-09 6.42429970e-31] [-1.02777520e-09 1.32728584e-09 -6.42429970e-31] [ 1.02777520e-09 -1.32728584e-09 1.28485994e-30] [ 5.55297058e-09 -2.54155670e-09 8.37474312e-10] [-5.55297058e-09 2.54155670e-09 8.37474312e-10] [-5.55297058e-09 -2.54155670e-09 -8.37474312e-10] [ 5.55297058e-09 2.54155670e-09 -8.37474312e-10] [-5.55297058e-09 2.54155670e-09 -8.37474312e-10] [ 5.55297058e-09 -2.54155670e-09 -8.37474312e-10] [ 5.55297058e-09 2.54155670e-09 8.37474312e-10] [-5.55297058e-09 -2.54155670e-09 8.37474312e-10] [ 2.63667409e-09 1.13173759e-09 -4.98204389e-09] [-2.63667409e-09 -1.13173759e-09 -4.98204389e-09] [-2.63667409e-09 1.13173759e-09 4.98204389e-09] [ 2.63667409e-09 -1.13173759e-09 4.98204389e-09] [-2.63667409e-09 -1.13173759e-09 4.98204389e-09] [ 2.63667409e-09 1.13173759e-09 4.98204389e-09] [ 2.63667409e-09 -1.13173759e-09 -4.98204389e-09] [-2.63667409e-09 1.13173759e-09 -4.98204389e-09]] stress = [-2.81214367e-10 -8.85639687e-11 -7.99738052e-11 0.00000000e+00 0.00000000e+00 -2.18451827e-46] energy per atom = -5.629520208953825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0