element(s): ['Ga'] AFLOW prototype label: A_cI12_220_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0491'] model name: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.375 0. 0.25 ]] spacegroup = 220 cell = [[6.0491, 0, 0], [0, 6.0491, 0], [0, 0, 6.0491]] ========================================= Step Time Energy fmax BFGS: 0 17:32:17 -6.566860 3.4288 BFGS: 1 17:32:17 -7.075627 3.4932 BFGS: 2 17:32:17 -7.603607 3.5439 BFGS: 3 17:32:17 -8.137993 3.5786 BFGS: 4 17:32:17 -8.676351 3.5968 BFGS: 5 17:32:17 -9.216175 3.5980 BFGS: 6 17:32:17 -9.754893 3.5820 BFGS: 7 17:32:17 -10.289883 3.5483 BFGS: 8 17:32:17 -10.818482 3.4967 BFGS: 9 17:32:17 -11.337995 3.4271 BFGS: 10 17:32:17 -11.845709 3.3394 BFGS: 11 17:32:17 -12.338912 3.2336 BFGS: 12 17:32:17 -12.814919 3.1102 BFGS: 13 17:32:18 -13.271125 2.9698 BFGS: 14 17:32:18 -13.705052 2.8133 BFGS: 15 17:32:18 -14.114386 2.6421 BFGS: 16 17:32:18 -14.496986 2.4571 BFGS: 17 17:32:18 -14.850857 2.2591 BFGS: 18 17:32:18 -15.174090 2.0485 BFGS: 19 17:32:18 -15.464773 1.8250 BFGS: 20 17:32:18 -15.720893 1.5875 BFGS: 21 17:32:18 -15.940237 1.3343 BFGS: 22 17:32:18 -16.120299 1.0633 BFGS: 23 17:32:18 -16.258210 0.7718 BFGS: 24 17:32:18 -16.350679 0.4569 BFGS: 25 17:32:18 -16.393967 0.1156 BFGS: 26 17:32:18 -16.396749 0.0066 BFGS: 27 17:32:18 -16.396758 0.0001 BFGS: 28 17:32:18 -16.396758 0.0000 BFGS: 29 17:32:18 -16.396758 0.0000 Minimization converged after 29 steps. Maximum force component: 2.6680350061864953e-31 eV/Angstrom Maximum stress component: 4.729486534541362e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[3.75000000e-01 8.75516873e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 7.97218616e-33] [7.50000000e-01 1.25000000e-01 0.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01]] cellpar = Cell([[5.411417883235582, 6.96122185590163e-33, -3.213770013900248e-33], [5.202439794614863e-33, 5.411417883235582, -1.3748481992408118e-17], [2.7721215604726647e-33, -1.3748481992408112e-17, 5.411417883235582]]) forces = [[ 8.89345002e-32 -7.78176877e-32 -1.22284938e-31] [-1.38960157e-33 4.44672501e-32 -3.33504376e-32] [-2.66803501e-31 1.94544219e-32 3.23082364e-32] [-1.33401750e-31 1.12975416e-49 -4.44672501e-32] [-4.44672501e-32 2.66803501e-31 -6.77852497e-49] [-1.38960157e-31 -1.12975416e-49 4.44672501e-32] [ 1.11168125e-32 -2.22336251e-31 5.64877081e-49] [ 1.22284938e-31 -1.33401750e-31 -5.55840626e-32] [ 5.55840626e-33 -4.44672501e-32 -8.89345002e-32] [ 2.22336251e-32 -1.11168125e-31 -4.44672501e-32] [ 9.98532834e-66 2.22336251e-32 -2.22336251e-32] [-1.66752188e-32 4.44672501e-32 -2.55686688e-31]] stress = [-4.72948653e-14 -4.72948653e-14 -4.72948653e-14 1.19385097e-30 -2.80612527e-34 8.79750357e-51] energy per atom = -1.3663964741925347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0