element(s): ['Ga'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.84397269 0.0816819 ]] spacegroup = 64 cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]] ========================================= Step Time Energy fmax BFGS: 0 15:50:16 -7.236735 3.350259 BFGS: 1 15:50:16 -7.730686 3.258561 BFGS: 2 15:50:16 -8.203356 3.086821 BFGS: 3 15:50:16 -8.626359 2.847831 BFGS: 4 15:50:16 -8.997187 2.553023 BFGS: 5 15:50:16 -9.316295 2.214257 BFGS: 6 15:50:16 -9.586722 1.910168 BFGS: 7 15:50:16 -9.813620 1.736972 BFGS: 8 15:50:16 -10.002525 1.550267 BFGS: 9 15:50:16 -10.152669 1.358716 BFGS: 10 15:50:16 -10.275800 1.159073 BFGS: 11 15:50:16 -10.379807 0.947177 BFGS: 12 15:50:16 -10.468704 0.718675 BFGS: 13 15:50:16 -10.543121 0.607524 BFGS: 14 15:50:16 -10.600466 0.446706 BFGS: 15 15:50:16 -10.632305 0.348897 BFGS: 16 15:50:16 -10.639734 0.246089 BFGS: 17 15:50:16 -10.644369 0.084704 BFGS: 18 15:50:16 -10.644586 0.076979 BFGS: 19 15:50:16 -10.647458 0.106350 BFGS: 20 15:50:16 -10.649943 0.115054 BFGS: 21 15:50:16 -10.652071 0.068621 BFGS: 22 15:50:16 -10.652722 0.036900 BFGS: 23 15:50:16 -10.652997 0.047546 BFGS: 24 15:50:16 -10.653421 0.070949 BFGS: 25 15:50:16 -10.654572 0.109639 BFGS: 26 15:50:16 -10.657337 0.162028 BFGS: 27 15:50:16 -10.660491 0.184955 BFGS: 28 15:50:16 -10.663636 0.185027 BFGS: 29 15:50:16 -10.666660 0.173731 BFGS: 30 15:50:16 -10.669363 0.147099 BFGS: 31 15:50:16 -10.671408 0.082372 BFGS: 32 15:50:16 -10.671946 0.032676 BFGS: 33 15:50:16 -10.672038 0.013552 BFGS: 34 15:50:16 -10.672049 0.012568 BFGS: 35 15:50:16 -10.672062 0.011621 BFGS: 36 15:50:16 -10.672081 0.012351 BFGS: 37 15:50:16 -10.672136 0.013505 BFGS: 38 15:50:16 -10.672248 0.013988 BFGS: 39 15:50:16 -10.672441 0.011808 BFGS: 40 15:50:16 -10.672645 0.007955 BFGS: 41 15:50:16 -10.672769 0.003853 BFGS: 42 15:50:16 -10.672796 0.000501 BFGS: 43 15:50:16 -10.672797 0.000050 BFGS: 44 15:50:16 -10.672797 0.000018 BFGS: 45 15:50:16 -10.672797 0.000004 BFGS: 46 15:50:16 -10.672797 0.000000 BFGS: 47 15:50:16 -10.672797 0.000000 BFGS: 48 15:50:16 -10.672797 0.000000 Minimization converged after 48 steps. Maximum force component: 8.305105471612466e-10 eV/Angstrom Maximum stress component: 2.5616354055173477e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[6.08095166e-35 8.37459093e-01 7.78959521e-02] [0.00000000e+00 6.62540907e-01 5.77895952e-01] [1.84926259e-33 3.37459093e-01 4.22104048e-01] [0.00000000e+00 1.62540907e-01 9.22104048e-01] [5.00000000e-01 3.37459093e-01 7.78959521e-02] [5.00000000e-01 1.62540907e-01 5.77895952e-01] [5.00000000e-01 8.37459093e-01 4.22104048e-01] [5.00000000e-01 6.62540907e-01 9.22104048e-01]] cellpar = Cell([[4.142773103338701, -5.197175048360603e-37, 0.0], [-3.395272632281676e-36, 6.790102190006523, 0.0], [0.0, 0.0, 4.476716805140172]]) forces = [[-7.97869077e-34 8.30510547e-10 -5.53381706e-10] [ 7.97869077e-34 -8.30510547e-10 -5.53381706e-10] [-7.97869077e-34 8.30510547e-10 5.53381706e-10] [ 1.99467269e-34 -8.30510547e-10 5.53381706e-10] [-4.15282370e-46 8.30510547e-10 -5.53381706e-10] [ 7.97869077e-34 -8.30510547e-10 -5.53381706e-10] [-1.19680362e-33 8.30510547e-10 5.53381706e-10] [ 4.15282370e-46 -8.30510547e-10 5.53381706e-10]] stress = [-2.56163541e-11 2.12504197e-11 -3.20380596e-12 0.00000000e+00 0.00000000e+00 -2.19090227e-34] energy per atom = -1.3340995808104543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0