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 16:53:49 -115.503571 1.528346 BFGS: 1 16:53:50 -115.660457 1.517344 BFGS: 2 16:53:51 -115.962816 1.487976 BFGS: 3 16:53:51 -116.215215 1.454633 BFGS: 4 16:53:51 -116.433957 1.418120 BFGS: 5 16:53:51 -116.629639 1.378992 BFGS: 6 16:53:51 -116.809142 1.337645 BFGS: 7 16:53:51 -116.976936 1.294369 BFGS: 8 16:53:51 -117.135913 1.249385 BFGS: 9 16:53:51 -117.287938 1.202864 BFGS: 10 16:53:52 -117.434188 1.154943 BFGS: 11 16:53:52 -117.575378 1.105732 BFGS: 12 16:53:52 -117.711905 1.055322 BFGS: 13 16:53:53 -117.843938 1.003790 BFGS: 14 16:53:53 -117.971484 0.951199 BFGS: 15 16:53:54 -118.094428 0.897603 BFGS: 16 16:53:54 -118.212559 0.843048 BFGS: 17 16:53:54 -118.325597 0.787571 BFGS: 18 16:53:54 -118.433202 0.743170 BFGS: 19 16:53:54 -118.534989 0.714593 BFGS: 20 16:53:54 -118.630535 0.679648 BFGS: 21 16:53:54 -118.719385 0.638580 BFGS: 22 16:53:55 -118.801059 0.591564 BFGS: 23 16:53:55 -118.875050 0.538693 BFGS: 24 16:53:55 -118.940829 0.479960 BFGS: 25 16:53:55 -118.997839 0.415215 BFGS: 26 16:53:55 -119.045492 0.344092 BFGS: 27 16:53:55 -119.083153 0.265832 BFGS: 28 16:53:55 -119.110120 0.178823 BFGS: 29 16:53:56 -119.125584 0.106074 BFGS: 30 16:53:56 -119.129674 0.125559 BFGS: 31 16:53:56 -119.132652 0.125018 BFGS: 32 16:53:56 -119.136788 0.104319 BFGS: 33 16:53:56 -119.138657 0.082231 BFGS: 34 16:53:56 -119.140040 0.069785 BFGS: 35 16:53:56 -119.141941 0.078974 BFGS: 36 16:53:56 -119.145487 0.080079 BFGS: 37 16:53:56 -119.150407 0.113839 BFGS: 38 16:53:56 -119.155216 0.134665 BFGS: 39 16:53:56 -119.158414 0.115775 BFGS: 40 16:53:57 -119.160571 0.074049 BFGS: 41 16:53:57 -119.162323 0.046906 BFGS: 42 16:53:57 -119.163280 0.033170 BFGS: 43 16:53:57 -119.163563 0.022277 BFGS: 44 16:53:57 -119.163647 0.017795 BFGS: 45 16:53:57 -119.163716 0.015196 BFGS: 46 16:53:57 -119.163785 0.014081 BFGS: 47 16:53:57 -119.163828 0.014617 BFGS: 48 16:53:57 -119.163854 0.015415 BFGS: 49 16:53:57 -119.163882 0.015719 BFGS: 50 16:53:57 -119.163929 0.014794 BFGS: 51 16:53:57 -119.163993 0.011590 BFGS: 52 16:53:58 -119.164053 0.009703 BFGS: 53 16:53:58 -119.164095 0.008692 BFGS: 54 16:53:58 -119.164123 0.007075 BFGS: 55 16:53:58 -119.164145 0.004454 BFGS: 56 16:53:58 -119.164155 0.001997 BFGS: 57 16:53:58 -119.164158 0.000985 BFGS: 58 16:53:58 -119.164158 0.000445 BFGS: 59 16:53:58 -119.164158 0.000313 BFGS: 60 16:53:58 -119.164158 0.000147 BFGS: 61 16:53:58 -119.164158 0.000107 BFGS: 62 16:53:58 -119.164158 0.000075 BFGS: 63 16:53:58 -119.164158 0.000036 BFGS: 64 16:53:58 -119.164158 0.000012 BFGS: 65 16:53:58 -119.164158 0.000003 BFGS: 66 16:53:58 -119.164158 0.000000 BFGS: 67 16:53:58 -119.164158 0.000000 BFGS: 68 16:53:58 -119.164158 0.000000 Minimization converged after 68 steps. Maximum force component: 4.484694312153708e-09 eV/Angstrom Maximum stress component: 3.7830774544636987e-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 1.30190383e-32] [5.98819818e-01 5.98819818e-01 0.00000000e+00] [9.88198179e-02 9.01180182e-01 5.00000000e-01] [9.01180182e-01 9.88198179e-02 5.00000000e-01] [4.70625249e-01 1.30741019e-01 0.00000000e+00] [5.29374751e-01 8.69258981e-01 6.67642989e-33] [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 6.00878690e-33] [8.69258981e-01 5.29374751e-01 0.00000000e+00] [7.57298151e-01 5.08538368e-02 0.00000000e+00] [2.42701849e-01 9.49146163e-01 5.34114391e-33] [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 6.67642989e-33] [9.49146163e-01 2.42701849e-01 0.00000000e+00] [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([[8.62238041378109, 4.379806004435636e-36, -2.6225914436461916e-31], [3.846764300311725e-36, 8.62238041378109, -2.5373861577806386e-17], [1.0977188262792072e-31, -1.3033136464015757e-17, 4.615472585573366]]) forces = [[ 4.65259734e-10 4.65259734e-10 -1.36921895e-27] [-4.65259734e-10 -4.65259734e-10 1.36919050e-27] [-4.65259734e-10 4.65259734e-10 -1.36921895e-27] [ 4.65259734e-10 -4.65259734e-10 1.36919050e-27] [ 2.06087002e-09 -9.61499726e-10 2.82949253e-27] [-2.06087002e-09 9.61499726e-10 -2.82949253e-27] [ 9.61499726e-10 2.06087002e-09 -6.06473774e-27] [-9.61499726e-10 -2.06087002e-09 6.06470929e-27] [-2.06087002e-09 -9.61499726e-10 2.82949253e-27] [ 2.06087002e-09 9.61499726e-10 -2.82952097e-27] [-9.61499726e-10 2.06087002e-09 -6.06473774e-27] [ 9.61499726e-10 -2.06087002e-09 6.06470929e-27] [-2.62719699e-09 -1.93426670e-09 5.69211377e-27] [ 2.62719699e-09 1.93426670e-09 -5.69211377e-27] [ 1.93426670e-09 -2.62719699e-09 7.73129109e-27] [-1.93426670e-09 2.62719699e-09 -7.73123420e-27] [ 2.62719699e-09 -1.93426670e-09 5.69211377e-27] [-2.62719699e-09 1.93426670e-09 -5.69208533e-27] [-1.93426670e-09 -2.62719699e-09 7.73123420e-27] [ 1.93426670e-09 2.62719699e-09 -7.73129109e-27] [-1.12280433e-09 -1.12280433e-09 4.48469431e-09] [ 1.12280433e-09 1.12280433e-09 4.48469431e-09] [ 1.12280433e-09 -1.12280433e-09 4.48469431e-09] [-1.12280433e-09 1.12280433e-09 4.48469431e-09] [ 1.12280433e-09 -1.12280433e-09 -4.48469431e-09] [-1.12280433e-09 1.12280433e-09 -4.48469431e-09] [-1.12280433e-09 -1.12280433e-09 -4.48469431e-09] [ 1.12280433e-09 1.12280433e-09 -4.48469431e-09]] stress = [-3.78307745e-10 -3.78307745e-10 -8.12619182e-11 -2.27679837e-26 1.23890241e-33 4.45030568e-50] 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