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 15:44:44 -6.566860 3.428792 BFGS: 1 15:44:44 -7.075627 3.493250 BFGS: 2 15:44:44 -7.603607 3.543877 BFGS: 3 15:44:44 -8.137993 3.578561 BFGS: 4 15:44:44 -8.676351 3.596763 BFGS: 5 15:44:45 -9.216175 3.598026 BFGS: 6 15:44:45 -9.754893 3.581964 BFGS: 7 15:44:45 -10.289883 3.548273 BFGS: 8 15:44:45 -10.818482 3.496713 BFGS: 9 15:44:45 -11.337995 3.427112 BFGS: 10 15:44:45 -11.845709 3.339396 BFGS: 11 15:44:45 -12.338912 3.233645 BFGS: 12 15:44:45 -12.814919 3.110212 BFGS: 13 15:44:45 -13.271125 2.969779 BFGS: 14 15:44:45 -13.705052 2.813342 BFGS: 15 15:44:45 -14.114386 2.642067 BFGS: 16 15:44:45 -14.496986 2.457054 BFGS: 17 15:44:45 -14.850857 2.259117 BFGS: 18 15:44:45 -15.174090 2.048543 BFGS: 19 15:44:45 -15.464773 1.825003 BFGS: 20 15:44:45 -15.720893 1.587482 BFGS: 21 15:44:45 -15.940237 1.334324 BFGS: 22 15:44:45 -16.120299 1.063322 BFGS: 23 15:44:45 -16.258210 0.771834 BFGS: 24 15:44:45 -16.350679 0.456938 BFGS: 25 15:44:45 -16.393967 0.115559 BFGS: 26 15:44:45 -16.396749 0.006551 BFGS: 27 15:44:45 -16.396758 0.000089 BFGS: 28 15:44:45 -16.396758 0.000000 BFGS: 29 15:44:45 -16.396758 0.000000 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