element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_tI32_87_h_h_2h Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5574', '0.2939739', '0.36276105', '0.84067476', '0.12129961', '0.88295142', '0.15865813', '0.79816208', '0.5476831', '0.8335773'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0.36276105 0.84067476 0. ] [0.12129961 0.88295142 0. ] [0.15865813 0.79816208 0. ] [0.5476831 0.8335773 0. ]] spacegroup = 87 cell = [[10.5574, 0, 0], [0, 10.5574, 0], [0, 0, 3.1036]] ========================================= Step Time Energy fmax BFGS: 0 18:56:50 -142.697662 1.774372 BFGS: 1 18:56:50 -142.995770 0.957976 BFGS: 2 18:56:50 -143.262157 0.829450 BFGS: 3 18:56:50 -143.743515 0.562999 BFGS: 4 18:56:50 -144.025326 0.664811 BFGS: 5 18:56:50 -144.244413 0.681994 BFGS: 6 18:56:50 -144.412039 0.621243 BFGS: 7 18:56:50 -144.527249 0.522502 BFGS: 8 18:56:50 -144.658766 0.468165 BFGS: 9 18:56:50 -144.981598 0.590081 BFGS: 10 18:56:50 -145.086885 0.517942 BFGS: 11 18:56:50 -145.129929 0.397293 BFGS: 12 18:56:50 -145.205299 0.367898 BFGS: 13 18:56:50 -145.267556 0.527206 BFGS: 14 18:56:50 -145.346653 0.598784 BFGS: 15 18:56:50 -145.414941 0.515246 BFGS: 16 18:56:51 -145.465249 0.363587 BFGS: 17 18:56:51 -145.496796 0.234442 BFGS: 18 18:56:51 -145.516434 0.312101 BFGS: 19 18:56:51 -145.554917 0.453388 BFGS: 20 18:56:51 -145.593473 0.382347 BFGS: 21 18:56:51 -145.616116 0.227178 BFGS: 22 18:56:51 -145.631621 0.192505 BFGS: 23 18:56:51 -145.642944 0.175926 BFGS: 24 18:56:51 -145.669058 0.242576 BFGS: 25 18:56:51 -145.691785 0.365465 BFGS: 26 18:56:51 -145.705260 0.420820 BFGS: 27 18:56:51 -145.717808 0.353885 BFGS: 28 18:56:51 -145.728384 0.210767 BFGS: 29 18:56:51 -145.730633 0.185911 BFGS: 30 18:56:51 -145.737160 0.095474 BFGS: 31 18:56:51 -145.743819 0.075701 BFGS: 32 18:56:51 -145.752000 0.055886 BFGS: 33 18:56:51 -145.755619 0.060805 BFGS: 34 18:56:51 -145.756975 0.084553 BFGS: 35 18:56:51 -145.757927 0.098319 BFGS: 36 18:56:52 -145.759413 0.103146 BFGS: 37 18:56:52 -145.761731 0.087643 BFGS: 38 18:56:52 -145.763949 0.050213 BFGS: 39 18:56:52 -145.764914 0.050494 BFGS: 40 18:56:52 -145.765106 0.049474 BFGS: 41 18:56:52 -145.765197 0.048276 BFGS: 42 18:56:52 -145.765426 0.045793 BFGS: 43 18:56:52 -145.765913 0.041674 BFGS: 44 18:56:52 -145.766841 0.051181 BFGS: 45 18:56:52 -145.768082 0.055078 BFGS: 46 18:56:52 -145.768972 0.049735 BFGS: 47 18:56:52 -145.769891 0.040181 BFGS: 48 18:56:52 -145.771564 0.028615 BFGS: 49 18:56:52 -145.772446 0.017388 BFGS: 50 18:56:52 -145.772952 0.009459 BFGS: 51 18:56:52 -145.773002 0.002112 BFGS: 52 18:56:52 -145.772994 0.000474 BFGS: 53 18:56:52 -145.772993 0.000562 BFGS: 54 18:56:52 -145.772993 0.000526 BFGS: 55 18:56:52 -145.772993 0.000438 BFGS: 56 18:56:53 -145.772993 0.000330 BFGS: 57 18:56:53 -145.772994 0.000312 BFGS: 58 18:56:53 -145.772995 0.000398 BFGS: 59 18:56:53 -145.772997 0.000314 BFGS: 60 18:56:53 -145.772998 0.000129 BFGS: 61 18:56:53 -145.772998 0.000022 BFGS: 62 18:56:53 -145.772998 0.000001 BFGS: 63 18:56:53 -145.772998 0.000000 BFGS: 64 18:56:53 -145.772998 0.000000 BFGS: 65 18:56:53 -145.772998 0.000000 BFGS: 66 18:56:54 -145.772998 0.000000 Minimization converged after 66 steps. Maximum force component: 5.211628207214349e-09 eV/Angstrom Maximum stress component: 1.1231479245125432e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.66211043e-01 8.70966606e-01 0.00000000e+00] [6.33788957e-01 1.29033394e-01 5.09500389e-34] [1.29033394e-01 3.66211043e-01 0.00000000e+00] [8.70966606e-01 6.33788957e-01 2.54750194e-33] [8.66211043e-01 3.70966606e-01 5.00000000e-01] [1.33788957e-01 6.29033394e-01 5.00000000e-01] [6.29033394e-01 8.66211043e-01 5.00000000e-01] [3.70966606e-01 1.33788957e-01 5.00000000e-01] [8.07923011e-02 8.57801638e-01 1.52850117e-33] [9.19207699e-01 1.42198362e-01 6.36875486e-34] [1.42198362e-01 8.07923011e-02 1.91062646e-34] [8.57801638e-01 9.19207699e-01 0.00000000e+00] [5.80792301e-01 3.57801638e-01 5.00000000e-01] [4.19207699e-01 6.42198362e-01 5.00000000e-01] [6.42198362e-01 5.80792301e-01 5.00000000e-01] [3.57801638e-01 4.19207699e-01 5.00000000e-01] [1.52607951e-01 7.98739981e-01 3.56650272e-33] [8.47392049e-01 2.01260019e-01 0.00000000e+00] [2.01260019e-01 1.52607951e-01 0.00000000e+00] [7.98739981e-01 8.47392049e-01 0.00000000e+00] [6.52607951e-01 2.98739981e-01 5.00000000e-01] [3.47392049e-01 7.01260019e-01 5.00000000e-01] [7.01260019e-01 6.52607951e-01 5.00000000e-01] [2.98739981e-01 3.47392049e-01 5.00000000e-01] [5.34786889e-01 8.39647765e-01 6.11400467e-33] [4.65213111e-01 1.60352235e-01 0.00000000e+00] [1.60352235e-01 5.34786889e-01 0.00000000e+00] [8.39647765e-01 4.65213111e-01 2.03800156e-33] [3.47868894e-02 3.39647765e-01 5.00000000e-01] [9.65213111e-01 6.60352235e-01 5.00000000e-01] [6.60352235e-01 3.47868894e-02 5.00000000e-01] [3.39647765e-01 9.65213111e-01 5.00000000e-01]] cellpar = Cell([[10.25956178568723, -5.2756398809724446e-18, -1.9222107999087697e-31], [5.27563988097244e-18, 10.259561785687225, 1.3783345609479357e-17], [2.542792286559196e-32, 4.051816019870603e-18, 3.024029007689094]]) forces = [[-1.05589049e-09 -6.15486963e-10 -8.26958746e-28] [ 1.05589049e-09 6.15486963e-10 8.26828287e-28] [ 6.15486963e-10 -1.05589049e-09 -1.41858749e-27] [-6.15486963e-10 1.05589049e-09 1.41862476e-27] [-1.05589049e-09 -6.15486963e-10 -8.26992325e-28] [ 1.05589049e-09 6.15486963e-10 8.26809650e-28] [ 6.15486963e-10 -1.05589049e-09 -1.41841975e-27] [-6.15486963e-10 1.05589049e-09 1.41855021e-27] [-4.99424758e-10 2.30842416e-09 3.10128800e-27] [ 4.99424758e-10 -2.30842416e-09 -3.10126471e-27] [-2.30842416e-09 -4.99424758e-10 -6.70986832e-28] [ 2.30842416e-09 4.99424758e-10 6.70944898e-28] [-4.99424758e-10 2.30842416e-09 3.10128160e-27] [ 4.99424758e-10 -2.30842416e-09 -3.10124607e-27] [-2.30842416e-09 -4.99424758e-10 -6.70996150e-28] [ 2.30842416e-09 4.99424758e-10 6.70958876e-28] [-5.21162821e-09 -2.78516292e-10 -3.74176440e-28] [ 5.21162821e-09 2.78516292e-10 3.74157803e-28] [ 2.78516292e-10 -5.21162821e-09 -7.00162454e-27] [-2.78516292e-10 5.21162821e-09 7.00161304e-27] [-5.21162821e-09 -2.78516292e-10 -3.74176440e-28] [ 5.21162821e-09 2.78516292e-10 3.74157803e-28] [ 2.78516292e-10 -5.21162821e-09 -7.00163167e-27] [-2.78516292e-10 5.21162821e-09 7.00159440e-27] [-2.36085639e-10 -1.69667173e-10 -2.27941634e-28] [ 2.36085639e-10 1.69667173e-10 2.27960271e-28] [ 1.69667173e-10 -2.36085639e-10 -3.17172411e-28] [-1.69667173e-10 2.36085639e-10 3.17153774e-28] [-2.36085639e-10 -1.69667173e-10 -2.27932316e-28] [ 2.36085639e-10 1.69667173e-10 2.27950953e-28] [ 1.69667173e-10 -2.36085639e-10 -3.17172411e-28] [-1.69667173e-10 2.36085639e-10 3.17153774e-28]] stress = [-1.12314792e-10 -1.12314792e-10 -5.64677725e-11 -2.10616621e-26 -1.27132233e-32 -2.16552302e-44] energy per atom = -4.501084907000514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0