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 12:12:53 -151.680929 6.6765 BFGS: 1 12:12:53 -153.655752 3.5134 BFGS: 2 12:12:53 -155.019378 2.0741 BFGS: 3 12:12:53 -155.569152 2.4104 BFGS: 4 12:12:53 -155.733064 2.3145 BFGS: 5 12:12:53 -155.907039 2.2321 BFGS: 6 12:12:53 -156.057228 2.1184 BFGS: 7 12:12:53 -156.187623 2.0069 BFGS: 8 12:12:53 -156.299641 1.8982 BFGS: 9 12:12:53 -156.399952 1.7901 BFGS: 10 12:12:53 -156.491800 1.6806 BFGS: 11 12:12:53 -156.577072 1.5721 BFGS: 12 12:12:53 -156.656765 1.4641 BFGS: 13 12:12:53 -156.733409 1.3650 BFGS: 14 12:12:53 -156.807119 1.2691 BFGS: 15 12:12:53 -156.877085 1.1750 BFGS: 16 12:12:53 -156.942849 1.0827 BFGS: 17 12:12:53 -157.004225 0.9916 BFGS: 18 12:12:53 -157.061262 0.9013 BFGS: 19 12:12:53 -157.114070 0.8119 BFGS: 20 12:12:53 -157.162734 0.7233 BFGS: 21 12:12:53 -157.207353 0.6357 BFGS: 22 12:12:53 -157.248057 0.5494 BFGS: 23 12:12:53 -157.285005 0.4694 BFGS: 24 12:12:53 -157.318707 0.3998 BFGS: 25 12:12:53 -157.349344 0.4143 BFGS: 26 12:12:53 -157.376938 0.4273 BFGS: 27 12:12:54 -157.401694 0.4389 BFGS: 28 12:12:54 -157.423688 0.4447 BFGS: 29 12:12:54 -157.442881 0.4500 BFGS: 30 12:12:54 -157.459494 0.4534 BFGS: 31 12:12:54 -157.474031 0.4501 BFGS: 32 12:12:54 -157.487214 0.4425 BFGS: 33 12:12:54 -157.499705 0.4294 BFGS: 34 12:12:54 -157.512594 0.4058 BFGS: 35 12:12:54 -157.526886 0.3649 BFGS: 36 12:12:54 -157.541285 0.3078 BFGS: 37 12:12:54 -157.557315 0.2319 BFGS: 38 12:12:54 -157.572876 0.1534 BFGS: 39 12:12:54 -157.579890 0.1082 BFGS: 40 12:12:54 -157.582916 0.0959 BFGS: 41 12:12:54 -157.585118 0.0902 BFGS: 42 12:12:54 -157.587901 0.0820 BFGS: 43 12:12:54 -157.590321 0.0684 BFGS: 44 12:12:54 -157.592579 0.0911 BFGS: 45 12:12:54 -157.595338 0.1040 BFGS: 46 12:12:54 -157.599558 0.1400 BFGS: 47 12:12:54 -157.604975 0.1618 BFGS: 48 12:12:54 -157.611695 0.0925 BFGS: 49 12:12:54 -157.615706 0.1101 BFGS: 50 12:12:54 -157.617682 0.0979 BFGS: 51 12:12:54 -157.618763 0.0607 BFGS: 52 12:12:54 -157.619518 0.0416 BFGS: 53 12:12:54 -157.619978 0.0447 BFGS: 54 12:12:54 -157.620163 0.0492 BFGS: 55 12:12:54 -157.620324 0.0532 BFGS: 56 12:12:54 -157.620647 0.0579 BFGS: 57 12:12:54 -157.621303 0.0618 BFGS: 58 12:12:54 -157.622531 0.0652 BFGS: 59 12:12:54 -157.624265 0.0774 BFGS: 60 12:12:54 -157.625758 0.0611 BFGS: 61 12:12:54 -157.626432 0.0293 BFGS: 62 12:12:54 -157.626550 0.0069 BFGS: 63 12:12:54 -157.626564 0.0018 BFGS: 64 12:12:54 -157.626566 0.0007 BFGS: 65 12:12:54 -157.626566 0.0002 BFGS: 66 12:12:54 -157.626566 0.0001 BFGS: 67 12:12:54 -157.626566 0.0001 BFGS: 68 12:12:54 -157.626566 0.0000 BFGS: 69 12:12:54 -157.626566 0.0000 BFGS: 70 12:12:54 -157.626566 0.0000 BFGS: 71 12:12:54 -157.626566 0.0000 BFGS: 72 12:12:54 -157.626566 0.0000 BFGS: 73 12:12:54 -157.626566 0.0000 BFGS: 74 12:12:54 -157.626566 0.0000 BFGS: 75 12:12:54 -157.626566 0.0000 BFGS: 76 12:12:54 -157.626566 0.0000 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 3.29138418e-36] [1.54925668e-01 7.73438889e-01 6.95892656e-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 1.31656443e-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 6.81786723e-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, 5.5132944815745736e-36, 0.0], [1.786528449886817e-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 5.74394732e-47] 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