element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:40:56 -115.503571 1.5283 BFGS: 1 17:40:56 -115.660457 1.5173 BFGS: 2 17:40:57 -115.962816 1.4880 BFGS: 3 17:40:57 -116.215215 1.4546 BFGS: 4 17:40:57 -116.433957 1.4181 BFGS: 5 17:40:58 -116.629639 1.3790 BFGS: 6 17:40:58 -116.809142 1.3376 BFGS: 7 17:40:58 -116.976936 1.2944 BFGS: 8 17:40:58 -117.135913 1.2494 BFGS: 9 17:40:58 -117.287938 1.2029 BFGS: 10 17:40:58 -117.434188 1.1549 BFGS: 11 17:40:58 -117.575378 1.1057 BFGS: 12 17:40:58 -117.711905 1.0553 BFGS: 13 17:40:58 -117.843938 1.0038 BFGS: 14 17:40:58 -117.971484 0.9512 BFGS: 15 17:40:58 -118.094428 0.8976 BFGS: 16 17:40:58 -118.212559 0.8430 BFGS: 17 17:40:58 -118.325597 0.7876 BFGS: 18 17:40:58 -118.433202 0.7432 BFGS: 19 17:40:58 -118.534989 0.7146 BFGS: 20 17:40:58 -118.630535 0.6796 BFGS: 21 17:40:58 -118.719385 0.6386 BFGS: 22 17:40:58 -118.801059 0.5916 BFGS: 23 17:40:58 -118.875050 0.5387 BFGS: 24 17:40:58 -118.940829 0.4800 BFGS: 25 17:40:58 -118.997839 0.4152 BFGS: 26 17:40:59 -119.045492 0.3441 BFGS: 27 17:40:59 -119.083153 0.2658 BFGS: 28 17:40:59 -119.110120 0.1788 BFGS: 29 17:40:59 -119.125584 0.1061 BFGS: 30 17:40:59 -119.129674 0.1256 BFGS: 31 17:40:59 -119.132652 0.1250 BFGS: 32 17:40:59 -119.136788 0.1043 BFGS: 33 17:40:59 -119.138657 0.0822 BFGS: 34 17:40:59 -119.140040 0.0698 BFGS: 35 17:40:59 -119.141941 0.0790 BFGS: 36 17:40:59 -119.145487 0.0801 BFGS: 37 17:40:59 -119.150407 0.1138 BFGS: 38 17:40:59 -119.155216 0.1347 BFGS: 39 17:40:59 -119.158414 0.1158 BFGS: 40 17:40:59 -119.160571 0.0740 BFGS: 41 17:40:59 -119.162323 0.0469 BFGS: 42 17:40:59 -119.163280 0.0332 BFGS: 43 17:40:59 -119.163563 0.0223 BFGS: 44 17:40:59 -119.163647 0.0178 BFGS: 45 17:40:59 -119.163716 0.0152 BFGS: 46 17:40:59 -119.163785 0.0141 BFGS: 47 17:40:59 -119.163828 0.0146 BFGS: 48 17:40:59 -119.163854 0.0154 BFGS: 49 17:40:59 -119.163882 0.0157 BFGS: 50 17:40:59 -119.163929 0.0148 BFGS: 51 17:40:59 -119.163993 0.0116 BFGS: 52 17:40:59 -119.164053 0.0097 BFGS: 53 17:41:00 -119.164095 0.0087 BFGS: 54 17:41:00 -119.164123 0.0071 BFGS: 55 17:41:00 -119.164145 0.0045 BFGS: 56 17:41:00 -119.164155 0.0020 BFGS: 57 17:41:00 -119.164158 0.0010 BFGS: 58 17:41:00 -119.164158 0.0004 BFGS: 59 17:41:00 -119.164158 0.0003 BFGS: 60 17:41:00 -119.164158 0.0001 BFGS: 61 17:41:00 -119.164158 0.0001 BFGS: 62 17:41:00 -119.164158 0.0001 BFGS: 63 17:41:00 -119.164158 0.0000 BFGS: 64 17:41:00 -119.164158 0.0000 BFGS: 65 17:41:00 -119.164158 0.0000 BFGS: 66 17:41:00 -119.164158 0.0000 BFGS: 67 17:41:00 -119.164158 0.0000 BFGS: 68 17:41:00 -119.164158 0.0000 Minimization converged after 68 steps. Maximum force component: 4.4846972830797025e-09 eV/Angstrom Maximum stress component: 3.783068392250309e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.01180182e-01 4.01180182e-01 0.00000000e+00] [5.98819818e-01 5.98819818e-01 1.33528598e-33] [9.88198179e-02 9.01180182e-01 5.00000000e-01] [9.01180182e-01 9.88198179e-02 5.00000000e-01] [4.70625249e-01 1.30741019e-01 1.11830201e-32] [5.29374751e-01 8.69258981e-01 0.00000000e+00] [3.69258981e-01 9.70625249e-01 5.00000000e-01] [6.30741019e-01 2.93747508e-02 5.00000000e-01] [2.93747508e-02 6.30741019e-01 5.00000000e-01] [9.70625249e-01 3.69258981e-01 5.00000000e-01] [1.30741019e-01 4.70625249e-01 0.00000000e+00] [8.69258981e-01 5.29374751e-01 6.67642989e-34] [7.57298151e-01 5.08538368e-02 1.91947359e-33] [2.42701849e-01 9.49146163e-01 0.00000000e+00] [4.49146163e-01 2.57298151e-01 5.00000000e-01] [5.50853837e-01 7.42701849e-01 5.00000000e-01] [7.42701849e-01 5.50853837e-01 5.00000000e-01] [2.57298151e-01 4.49146163e-01 5.00000000e-01] [5.08538368e-02 7.57298151e-01 1.33528598e-33] [9.49146163e-01 2.42701849e-01 1.33528598e-33] [1.91628545e-01 1.91628545e-01 2.56323403e-01] [8.08371455e-01 8.08371455e-01 2.56323403e-01] [3.08371455e-01 6.91628545e-01 7.56323403e-01] [6.91628545e-01 3.08371455e-01 7.56323403e-01] [3.08371455e-01 6.91628545e-01 2.43676597e-01] [6.91628545e-01 3.08371455e-01 2.43676597e-01] [1.91628545e-01 1.91628545e-01 7.43676597e-01] [8.08371455e-01 8.08371455e-01 7.43676597e-01]] cellpar = Cell([[8.622380413781093, -7.986253340203028e-36, -9.857617918588047e-32], [-8.61054884955253e-37, 8.622380413781094, -3.5919035462972877e-17], [-3.3965045598340964e-32, -1.8392142151719437e-17, 4.615472585573367]]) forces = [[ 4.65267680e-10 4.65267680e-10 -1.93817951e-27] [-4.65267680e-10 -4.65267680e-10 1.93821151e-27] [-4.65267680e-10 4.65267680e-10 -1.93820795e-27] [ 4.65267680e-10 -4.65267680e-10 1.93815106e-27] [ 2.06087803e-09 -9.61506350e-10 4.00540613e-27] [-2.06087803e-09 9.61506350e-10 -4.00547725e-27] [ 9.61506350e-10 2.06087803e-09 -8.58515890e-27] [-9.61506350e-10 -2.06087803e-09 8.58513045e-27] [-2.06087803e-09 -9.61506350e-10 4.00549147e-27] [ 2.06087803e-09 9.61506350e-10 -4.00537769e-27] [-9.61506350e-10 2.06087803e-09 -8.58513045e-27] [ 9.61506350e-10 -2.06087803e-09 8.58528690e-27] [-2.62720276e-09 -1.93427068e-09 8.05775335e-27] [ 2.62720276e-09 1.93427068e-09 -8.05771068e-27] [ 1.93427068e-09 -2.62720276e-09 1.09443778e-26] [-1.93427068e-09 2.62720276e-09 -1.09444347e-26] [ 2.62720276e-09 -1.93427068e-09 8.05771068e-27] [-2.62720276e-09 1.93427068e-09 -8.05776757e-27] [-1.93427068e-09 -2.62720276e-09 1.09444063e-26] [ 1.93427068e-09 2.62720276e-09 -1.09443494e-26] [-1.12281088e-09 -1.12281088e-09 4.48469728e-09] [ 1.12281088e-09 1.12281088e-09 4.48469728e-09] [ 1.12281088e-09 -1.12281088e-09 4.48469728e-09] [-1.12281088e-09 1.12281088e-09 4.48469728e-09] [ 1.12281088e-09 -1.12281088e-09 -4.48469728e-09] [-1.12281088e-09 1.12281088e-09 -4.48469728e-09] [-1.12281088e-09 -1.12281088e-09 -4.48469728e-09] [ 1.12281088e-09 1.12281088e-09 -4.48469728e-09]] stress = [-3.78306839e-10 -3.78306839e-10 -8.12612724e-11 2.26114960e-26 1.23890240e-33 2.11172664e-49] energy per atom = -4.2558627900678205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0