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: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== 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 09:41:19 -7.236735 3.350260 BFGS: 1 09:41:19 -7.730686 3.258561 BFGS: 2 09:41:19 -8.203356 3.086822 BFGS: 3 09:41:19 -8.626359 2.847830 BFGS: 4 09:41:19 -8.997187 2.553021 BFGS: 5 09:41:19 -9.316296 2.214256 BFGS: 6 09:41:19 -9.586722 1.910168 BFGS: 7 09:41:19 -9.813620 1.736971 BFGS: 8 09:41:19 -10.002525 1.550266 BFGS: 9 09:41:19 -10.152669 1.358716 BFGS: 10 09:41:19 -10.275800 1.159072 BFGS: 11 09:41:19 -10.379807 0.947176 BFGS: 12 09:41:19 -10.468704 0.718674 BFGS: 13 09:41:19 -10.543122 0.607522 BFGS: 14 09:41:19 -10.600466 0.446706 BFGS: 15 09:41:19 -10.632305 0.348899 BFGS: 16 09:41:19 -10.639734 0.246090 BFGS: 17 09:41:19 -10.644369 0.084704 BFGS: 18 09:41:19 -10.644586 0.076979 BFGS: 19 09:41:19 -10.647458 0.106338 BFGS: 20 09:41:19 -10.649944 0.115053 BFGS: 21 09:41:19 -10.652071 0.068627 BFGS: 22 09:41:19 -10.652722 0.036900 BFGS: 23 09:41:19 -10.652997 0.047543 BFGS: 24 09:41:19 -10.653421 0.070949 BFGS: 25 09:41:19 -10.654572 0.109634 BFGS: 26 09:41:20 -10.657337 0.162029 BFGS: 27 09:41:20 -10.660491 0.184957 BFGS: 28 09:41:20 -10.663636 0.185030 BFGS: 29 09:41:20 -10.666660 0.173730 BFGS: 30 09:41:20 -10.669363 0.147099 BFGS: 31 09:41:20 -10.671408 0.082370 BFGS: 32 09:41:20 -10.671946 0.032674 BFGS: 33 09:41:20 -10.672038 0.013551 BFGS: 34 09:41:20 -10.672049 0.012567 BFGS: 35 09:41:20 -10.672062 0.011620 BFGS: 36 09:41:20 -10.672081 0.012346 BFGS: 37 09:41:20 -10.672136 0.013500 BFGS: 38 09:41:20 -10.672248 0.013977 BFGS: 39 09:41:20 -10.672441 0.011798 BFGS: 40 09:41:20 -10.672645 0.007952 BFGS: 41 09:41:20 -10.672769 0.003845 BFGS: 42 09:41:20 -10.672796 0.000497 BFGS: 43 09:41:20 -10.672797 0.000051 BFGS: 44 09:41:20 -10.672797 0.000018 BFGS: 45 09:41:20 -10.672797 0.000003 BFGS: 46 09:41:20 -10.672797 0.000000 BFGS: 47 09:41:20 -10.672797 0.000000 BFGS: 48 09:41:20 -10.672797 0.000000 Minimization converged after 48 steps. Maximum force component: 9.828035434089612e-10 eV/Angstrom Maximum stress component: 4.410194111195375e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[1.88079096e-37 8.37459188e-01 7.78961173e-02] [1.31854823e-36 6.62540812e-01 5.77896117e-01] [7.31142563e-36 3.37459188e-01 4.22103883e-01] [0.00000000e+00 1.62540812e-01 9.22103883e-01] [5.00000000e-01 3.37459188e-01 7.78961173e-02] [5.00000000e-01 1.62540812e-01 5.77896117e-01] [5.00000000e-01 8.37459188e-01 4.22103883e-01] [5.00000000e-01 6.62540812e-01 9.22103883e-01]] cellpar = Cell([[4.142771117289032, -3.650646564553435e-36, 0.0], [1.3601197586493724e-35, 6.790104737282207, 0.0], [0.0, 0.0, 4.4767174375536065]]) forces = [[ 5.10635965e-32 9.82803543e-10 -6.35466083e-10] [-5.10635965e-32 -9.82803543e-10 -6.35466083e-10] [ 1.96864492e-45 9.82803543e-10 6.35466083e-10] [-1.96864492e-45 -9.82803543e-10 6.35466083e-10] [ 5.10635965e-32 9.82803543e-10 -6.35466083e-10] [-5.10635965e-32 -9.82803543e-10 -6.35466083e-10] [ 1.96864492e-45 9.82803543e-10 6.35466083e-10] [-1.96864492e-45 -9.82803543e-10 6.35466083e-10]] stress = [-4.41019411e-11 1.38871702e-11 -1.46925756e-11 0.00000000e+00 0.00000000e+00 1.63068569e-46] energy per atom = -1.3340995809489606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0