element(s): ['Ga'] AFLOW prototype label: A_oC8_63_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815'] model name: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.33822815 0.32662815 0.25 ]] spacegroup = 63 cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]] ========================================= Step Time Energy fmax BFGS: 0 16:39:07 -20.179487 0.5347 BFGS: 1 16:39:07 -20.212048 0.4267 BFGS: 2 16:39:07 -20.289970 0.4809 BFGS: 3 16:39:07 -20.302287 0.4858 BFGS: 4 16:39:07 -20.343878 0.4505 BFGS: 5 16:39:07 -20.380231 0.3850 BFGS: 6 16:39:07 -20.412789 0.3271 BFGS: 7 16:39:07 -20.439995 0.3405 BFGS: 8 16:39:07 -20.459339 0.3309 BFGS: 9 16:39:07 -20.467551 0.2961 BFGS: 10 16:39:07 -20.469447 0.2765 BFGS: 11 16:39:07 -20.476081 0.2012 BFGS: 12 16:39:07 -20.483580 0.1737 BFGS: 13 16:39:07 -20.492905 0.1942 BFGS: 14 16:39:07 -20.502744 0.1932 BFGS: 15 16:39:07 -20.512902 0.1857 BFGS: 16 16:39:07 -20.522404 0.1605 BFGS: 17 16:39:07 -20.530684 0.1266 BFGS: 18 16:39:07 -20.537115 0.0920 BFGS: 19 16:39:07 -20.541190 0.1222 BFGS: 20 16:39:07 -20.542559 0.1406 BFGS: 21 16:39:07 -20.543259 0.1449 BFGS: 22 16:39:07 -20.545854 0.1464 BFGS: 23 16:39:07 -20.549903 0.1321 BFGS: 24 16:39:07 -20.554742 0.1072 BFGS: 25 16:39:07 -20.560664 0.1038 BFGS: 26 16:39:07 -20.565451 0.0850 BFGS: 27 16:39:07 -20.568339 0.0387 BFGS: 28 16:39:07 -20.568921 0.0227 BFGS: 29 16:39:07 -20.568971 0.0231 BFGS: 30 16:39:07 -20.569009 0.0217 BFGS: 31 16:39:07 -20.569053 0.0185 BFGS: 32 16:39:07 -20.569131 0.0118 BFGS: 33 16:39:07 -20.569221 0.0072 BFGS: 34 16:39:07 -20.569278 0.0049 BFGS: 35 16:39:07 -20.569291 0.0013 BFGS: 36 16:39:07 -20.569292 0.0002 BFGS: 37 16:39:07 -20.569292 0.0000 BFGS: 38 16:39:07 -20.569292 0.0000 BFGS: 39 16:39:07 -20.569292 0.0000 BFGS: 40 16:39:07 -20.569292 0.0000 BFGS: 41 16:39:07 -20.569292 0.0000 Minimization converged after 41 steps. Maximum force component: 6.108303984148079e-10 eV/Angstrom Maximum stress component: 9.323186977370559e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.32195123 0.34500086 0.25 ] [0.67804877 0.65499914 0.75 ] [0.67804877 0.34500086 0.25 ] [0.32195123 0.65499914 0.75 ] [0.82195123 0.84500086 0.25 ] [0.17804877 0.15499914 0.75 ] [0.17804877 0.84500086 0.25 ] [0.82195123 0.15499914 0.75 ]] cellpar = Cell([[7.21467625227283, -1.336444159398761e-36, 0.0], [-2.1690498400238604e-36, 5.050989876048681, 0.0], [0.0, 0.0, 4.777586056107415]]) forces = [[ 6.10830398e-10 3.54537181e-11 0.00000000e+00] [-6.10830398e-10 -3.54537181e-11 0.00000000e+00] [-6.10830398e-10 3.54537181e-11 0.00000000e+00] [ 6.10830398e-10 -3.54537181e-11 0.00000000e+00] [ 6.10830398e-10 3.54537181e-11 0.00000000e+00] [-6.10830398e-10 -3.54537181e-11 0.00000000e+00] [-6.10830398e-10 3.54537181e-11 0.00000000e+00] [ 6.10830398e-10 -3.54537181e-11 0.00000000e+00]] stress = [-1.83259224e-11 -9.32318698e-11 -5.59046471e-12 0.00000000e+00 0.00000000e+00 1.35296669e-33] energy per atom = -2.571161480351855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0