element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_hR10_167_c_e Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.9060262', '2.7005411', '0.65105974', '0.94598855'] Parameter values for parameter set 1: ['5.150373', '2.7010883', '0.64620856', '0.55367123'] Parameter values for parameter set 2: ['4.9554583', '2.5440558', '0.33966521', '0.56645737'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.65105974] [0.69598855 0. 0.25 ]] spacegroup = 167 cell = [[4.906, 0, 0], [-2.453, 4.2487206309665, 0], [0, 0, 13.2489]] ========================================= Step Time Energy fmax BFGS: 0 15:34:47 -143.457395 2.166441 BFGS: 1 15:34:47 -144.249240 1.987744 BFGS: 2 15:34:47 -145.375297 1.648900 BFGS: 3 15:34:47 -146.265608 1.221985 BFGS: 4 15:34:47 -146.895131 0.784881 BFGS: 5 15:34:47 -147.269147 0.555143 BFGS: 6 15:34:48 -147.403167 0.643579 BFGS: 7 15:34:49 -147.417703 0.652725 BFGS: 8 15:34:49 -147.435517 0.651701 BFGS: 9 15:34:49 -147.465143 0.639950 BFGS: 10 15:34:50 -147.494587 0.624302 BFGS: 11 15:34:51 -147.524340 0.606803 BFGS: 12 15:34:51 -147.553793 0.588076 BFGS: 13 15:34:51 -147.582374 0.568348 BFGS: 14 15:34:52 -147.609775 0.547727 BFGS: 15 15:34:52 -147.635918 0.526283 BFGS: 16 15:34:52 -147.660864 0.504061 BFGS: 17 15:34:52 -147.684724 0.481096 BFGS: 18 15:34:52 -147.707613 0.457411 BFGS: 19 15:34:53 -147.729627 0.433022 BFGS: 20 15:34:54 -147.750834 0.407943 BFGS: 21 15:34:54 -147.771279 0.382184 BFGS: 22 15:34:55 -147.790979 0.355758 BFGS: 23 15:34:55 -147.809928 0.328678 BFGS: 24 15:34:56 -147.828100 0.300965 BFGS: 25 15:34:56 -147.845448 0.272641 BFGS: 26 15:34:57 -147.861905 0.243736 BFGS: 27 15:34:58 -147.877383 0.214292 BFGS: 28 15:34:59 -147.891773 0.184360 BFGS: 29 15:34:59 -147.904936 0.154011 BFGS: 30 15:35:00 -147.916705 0.123705 BFGS: 31 15:35:00 -147.926866 0.138389 BFGS: 32 15:35:01 -147.935143 0.153176 BFGS: 33 15:35:02 -147.941147 0.167117 BFGS: 34 15:35:02 -147.943813 0.170960 BFGS: 35 15:35:03 -147.946170 0.165859 BFGS: 36 15:35:03 -147.949169 0.148175 BFGS: 37 15:35:04 -147.951564 0.127494 BFGS: 38 15:35:05 -147.954763 0.104695 BFGS: 39 15:35:05 -147.960171 0.121932 BFGS: 40 15:35:06 -147.968093 0.119117 BFGS: 41 15:35:06 -147.975138 0.097473 BFGS: 42 15:35:06 -147.979837 0.071388 BFGS: 43 15:35:07 -147.982976 0.042883 BFGS: 44 15:35:08 -147.984585 0.012579 BFGS: 45 15:35:08 -147.984807 0.001463 BFGS: 46 15:35:09 -147.984826 0.000538 BFGS: 47 15:35:09 -147.984836 0.000010 BFGS: 48 15:35:10 -147.984836 0.000002 BFGS: 49 15:35:11 -147.984836 0.000000 BFGS: 50 15:35:11 -147.984836 0.000000 BFGS: 51 15:35:12 -147.984836 0.000000 Minimization converged after 51 steps. Maximum force component: 4.688263806939016e-09 eV/Angstrom Maximum stress component: 2.5731687663404193e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.00000000e+00 6.29239939e-01] [1.00000000e+00 1.00000000e+00 8.70760061e-01] [6.66666667e-01 3.33333333e-01 9.62573272e-01] [6.66666667e-01 3.33333333e-01 2.04093395e-01] [3.33333333e-01 6.66666667e-01 2.95906605e-01] [3.33333333e-01 6.66666667e-01 5.37426728e-01] [5.86195912e-18 6.80507453e-17 3.70760061e-01] [1.88614764e-17 0.00000000e+00 1.29239939e-01] [6.66666667e-01 3.33333333e-01 7.04093395e-01] [6.66666667e-01 3.33333333e-01 4.62573272e-01] [3.33333333e-01 6.66666667e-01 3.74267280e-02] [3.33333333e-01 6.66666667e-01 7.95906605e-01] [6.85905605e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 6.85905605e-01 2.50000000e-01] [3.14094395e-01 3.14094395e-01 2.50000000e-01] [3.52572272e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.92389386e-02 5.83333333e-01] [9.80761061e-01 6.47427728e-01 5.83333333e-01] [1.92389386e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.52572272e-01 9.16666667e-01] [6.47427728e-01 9.80761061e-01 9.16666667e-01] [3.14094395e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 3.14094395e-01 7.50000000e-01] [6.85905605e-01 6.85905605e-01 7.50000000e-01] [9.80761061e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.47427728e-01 8.33333333e-02] [3.52572272e-01 1.92389386e-02 8.33333333e-02] [6.47427728e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.80761061e-01 4.16666667e-01] [1.92389386e-02 3.52572272e-01 4.16666667e-01]] cellpar = Cell([[4.905192588396111, -4.806879332557139e-17, 1.372618985885061e-15], [-2.4525962941980564, 4.248021392006183, 2.8074776660059377e-15], [4.156069876321319e-15, 1.13445877091139e-14, 12.595470203717406]]) forces = [[ 1.54696501e-24 4.22266266e-24 4.68826381e-09] [-1.54696493e-24 -4.22266271e-24 -4.68826381e-09] [ 1.54696514e-24 4.22266252e-24 4.68826381e-09] [-1.54696514e-24 -4.22266233e-24 -4.68826381e-09] [ 1.54696493e-24 4.22266271e-24 4.68826381e-09] [-1.54696493e-24 -4.22266271e-24 -4.68826381e-09] [-1.54696536e-24 -4.22266252e-24 -4.68826381e-09] [ 1.54696482e-24 4.22266233e-24 4.68826381e-09] [-1.54696503e-24 -4.22266271e-24 -4.68826381e-09] [ 1.54696525e-24 4.22266215e-24 4.68826381e-09] [-1.54696546e-24 -4.22266252e-24 -4.68826381e-09] [ 1.54696493e-24 4.22266233e-24 4.68826381e-09] [-6.63672676e-10 6.50389507e-27 -1.85715244e-25] [ 3.31836338e-10 -5.74757397e-10 -3.79851589e-25] [ 3.31836338e-10 5.74757397e-10 5.65567155e-25] [-6.63672676e-10 6.50333656e-27 -1.85715796e-25] [ 3.31836338e-10 -5.74757397e-10 -3.79851796e-25] [ 3.31836338e-10 5.74757397e-10 5.65567040e-25] [-6.63672676e-10 6.50356927e-27 -1.85715589e-25] [ 3.31836338e-10 -5.74757397e-10 -3.79851796e-25] [ 3.31836338e-10 5.74757397e-10 5.65567178e-25] [ 6.63672676e-10 -6.50389507e-27 1.85715934e-25] [-3.31836338e-10 5.74757397e-10 3.79852900e-25] [-3.31836338e-10 -5.74757397e-10 -5.65568645e-25] [ 6.63672676e-10 -6.50333656e-27 1.85714140e-25] [-3.31836338e-10 5.74757397e-10 3.79852003e-25] [-3.31836338e-10 -5.74757397e-10 -5.65568265e-25] [ 6.63672676e-10 -6.50394162e-27 1.85715313e-25] [-3.31836338e-10 5.74757397e-10 3.79853038e-25] [-3.31836338e-10 -5.74757397e-10 -5.65568351e-25]] stress = [ 1.40852489e-11 1.40852489e-11 -2.57316877e-10 3.59693175e-25 -2.11068506e-25 -1.22504198e-26] energy per atom = -4.867642314705238 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.64620856] [0.69632877 0. 0.25 ]] spacegroup = 167 cell = [[5.1504, 0, 0], [-2.5752, 4.4603772396514, 0], [0, 0, 13.9116]] ========================================= Step Time Energy fmax BFGS: 0 15:35:21 -144.152850 0.672514 BFGS: 1 15:35:21 -144.244185 0.602325 BFGS: 2 15:35:22 -144.599566 0.621301 BFGS: 3 15:35:23 -144.787959 0.728710 BFGS: 4 15:35:23 -144.873307 0.822283 BFGS: 5 15:35:23 -144.935677 0.878143 BFGS: 6 15:35:24 -144.998777 0.916967 BFGS: 7 15:35:24 -145.066009 0.947991 BFGS: 8 15:35:25 -145.137312 0.974802 BFGS: 9 15:35:25 -145.212279 0.998795 BFGS: 10 15:35:26 -145.290653 1.020373 BFGS: 11 15:35:26 -145.372363 1.039451 BFGS: 12 15:35:27 -145.454644 1.014833 BFGS: 13 15:35:27 -145.547689 1.015684 BFGS: 14 15:35:27 -145.644747 1.012801 BFGS: 15 15:35:28 -145.745729 1.006413 BFGS: 16 15:35:28 -145.850395 0.996866 BFGS: 17 15:35:29 -145.957036 0.982938 BFGS: 18 15:35:29 -146.066688 0.967820 BFGS: 19 15:35:30 -146.176923 0.951178 BFGS: 20 15:35:30 -146.287015 0.933375 BFGS: 21 15:35:31 -146.396206 0.914713 BFGS: 22 15:35:32 -146.503751 0.895428 BFGS: 23 15:35:32 -146.608955 0.875692 BFGS: 24 15:35:33 -146.711187 0.855620 BFGS: 25 15:35:33 -146.809900 0.835276 BFGS: 26 15:35:34 -146.904626 0.814680 BFGS: 27 15:35:34 -146.994971 0.793821 BFGS: 28 15:35:35 -147.080608 0.772658 BFGS: 29 15:35:35 -147.161266 0.751133 BFGS: 30 15:35:36 -147.236722 0.729170 BFGS: 31 15:35:36 -147.306794 0.706688 BFGS: 32 15:35:37 -147.371340 0.683598 BFGS: 33 15:35:38 -147.430257 0.659816 BFGS: 34 15:35:38 -147.483481 0.635264 BFGS: 35 15:35:39 -147.530991 0.609872 BFGS: 36 15:35:39 -147.572817 0.583587 BFGS: 37 15:35:40 -147.609045 0.556378 BFGS: 38 15:35:41 -147.639826 0.528243 BFGS: 39 15:35:41 -147.665396 0.499217 BFGS: 40 15:35:42 -147.686092 0.469377 BFGS: 41 15:35:42 -147.702391 0.438852 BFGS: 42 15:35:43 -147.714961 0.407842 BFGS: 43 15:35:43 -147.724751 0.376646 BFGS: 44 15:35:44 -147.733063 0.345680 BFGS: 45 15:35:44 -147.741401 0.315387 BFGS: 46 15:35:45 -147.750935 0.286014 BFGS: 47 15:35:45 -147.762217 0.294120 BFGS: 48 15:35:45 -147.775377 0.298247 BFGS: 49 15:35:46 -147.790349 0.298299 BFGS: 50 15:35:46 -147.806990 0.294518 BFGS: 51 15:35:47 -147.825113 0.287030 BFGS: 52 15:35:47 -147.844489 0.275861 BFGS: 53 15:35:48 -147.864833 0.260950 BFGS: 54 15:35:48 -147.885785 0.242161 BFGS: 55 15:35:48 -147.906886 0.219263 BFGS: 56 15:35:49 -147.927551 0.191899 BFGS: 57 15:35:49 -147.947019 0.159493 BFGS: 58 15:35:50 -147.962617 0.125269 BFGS: 59 15:35:50 -147.973867 0.090535 BFGS: 60 15:35:51 -147.981038 0.055294 BFGS: 61 15:35:51 -147.984327 0.021047 BFGS: 62 15:35:51 -147.984586 0.016472 BFGS: 63 15:35:52 -147.984621 0.014143 BFGS: 64 15:35:52 -147.984681 0.008839 BFGS: 65 15:35:53 -147.984736 0.006668 BFGS: 66 15:35:53 -147.984818 0.004875 BFGS: 67 15:35:54 -147.984853 0.002472 BFGS: 68 15:35:54 -147.984850 0.000811 BFGS: 69 15:35:54 -147.984840 0.000351 BFGS: 70 15:35:55 -147.984836 0.000112 BFGS: 71 15:35:55 -147.984836 0.000022 BFGS: 72 15:35:55 -147.984836 0.000003 BFGS: 73 15:35:55 -147.984836 0.000000 BFGS: 74 15:35:55 -147.984836 0.000000 BFGS: 75 15:35:55 -147.984836 0.000000 Minimization converged after 75 steps. Maximum force component: 4.658454898135303e-10 eV/Angstrom Maximum stress component: 1.0365283041448978e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.07540318e-31 2.40331149e-31 6.29239939e-01] [1.69803278e-31 2.94227339e-31 8.70760061e-01] [6.66666667e-01 3.33333333e-01 9.62573272e-01] [6.66666667e-01 3.33333333e-01 2.04093395e-01] [3.33333333e-01 6.66666667e-01 2.95906605e-01] [3.33333333e-01 6.66666667e-01 5.37426728e-01] [0.00000000e+00 9.95631504e-17 3.70760061e-01] [0.00000000e+00 5.94639252e-32 1.29239939e-01] [6.66666667e-01 3.33333333e-01 7.04093395e-01] [6.66666667e-01 3.33333333e-01 4.62573272e-01] [3.33333333e-01 6.66666667e-01 3.74267280e-02] [3.33333333e-01 6.66666667e-01 7.95906605e-01] [6.85905605e-01 1.06295438e-31 2.50000000e-01] [0.00000000e+00 6.85905605e-01 2.50000000e-01] [3.14094395e-01 3.14094395e-01 2.50000000e-01] [3.52572272e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.92389386e-02 5.83333333e-01] [9.80761061e-01 6.47427728e-01 5.83333333e-01] [1.92389386e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.52572272e-01 9.16666667e-01] [6.47427728e-01 9.80761061e-01 9.16666667e-01] [3.14094395e-01 2.61942909e-31 7.50000000e-01] [1.00000000e+00 3.14094395e-01 7.50000000e-01] [6.85905605e-01 6.85905605e-01 7.50000000e-01] [9.80761061e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.47427728e-01 8.33333333e-02] [3.52572272e-01 1.92389386e-02 8.33333333e-02] [6.47427728e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.80761061e-01 4.16666667e-01] [1.92389386e-02 3.52572272e-01 4.16666667e-01]] cellpar = Cell([[4.905192588140719, 1.290562873487161e-17, 4.237054870628254e-30], [-2.4525962940703594, 4.248021391785001, 8.450112292342306e-30], [1.1536565999485273e-29, 3.173889622495387e-29, 12.595470206084093]]) forces = [[-5.37432588e-32 -9.30860545e-32 4.43911934e-10] [-5.37432596e-32 -9.30860567e-32 -4.43911934e-10] [-5.37432588e-32 -9.30860545e-32 4.43911934e-10] [-1.07486519e-31 -1.11859856e-39 -4.43911934e-10] [-5.37432588e-32 -9.30860545e-32 4.43911934e-10] [-2.68716300e-32 -9.30860567e-32 -4.43911934e-10] [ 1.07486518e-31 -1.11859856e-39 -4.43911934e-10] [ 1.07486519e-31 1.11859856e-39 4.43911934e-10] [ 2.68716292e-32 4.65430267e-32 -4.43911934e-10] [ 5.37432596e-32 9.30860567e-32 4.43911934e-10] [ 8.06148885e-32 4.65430267e-32 -4.43911934e-10] [ 5.37432596e-32 1.11859856e-39 4.43911934e-10] [-4.65845490e-10 -1.22566912e-27 1.68188753e-31] [ 2.32922745e-10 -4.03434028e-10 3.45002562e-32] [ 2.32922745e-10 4.03434028e-10 -2.76002055e-31] [-4.65845490e-10 -1.22592511e-27 -1.38001029e-31] [ 2.32922745e-10 -4.03434028e-10 2.34601748e-30] [ 2.32922745e-10 4.03434028e-10 -1.65601234e-30] [-4.65845490e-10 -1.22564585e-27 2.93252184e-31] [ 2.32922745e-10 -4.03434028e-10 2.24251670e-31] [ 2.32922745e-10 4.03434028e-10 9.66007198e-31] [ 4.65845490e-10 1.22555276e-27 1.38001029e-31] [-2.32922745e-10 4.03434028e-10 -8.28006168e-31] [-2.32922745e-10 -4.03434028e-10 -2.76002058e-31] [ 4.65845490e-10 1.22564585e-27 6.90005141e-31] [-2.32922745e-10 4.03434028e-10 4.83003599e-31] [-2.32922745e-10 -4.03434028e-10 -1.93201440e-30] [ 4.65845490e-10 1.22555276e-27 1.38001029e-31] [-2.32922745e-10 4.03434028e-10 -8.28006168e-31] [-2.32922745e-10 -4.03434028e-10 -4.14003086e-31]] stress = [-2.46971762e-12 -2.46971762e-12 1.03652830e-10 -1.12086732e-38 -3.88289488e-39 1.09528782e-28] energy per atom = -4.867642314705152 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.83966521] [0.68354263 0. 0.25 ]] spacegroup = 167 cell = [[4.9555, 0, 0], [-2.47775, 4.2915888884538, 0], [0, 0, 12.607]] ========================================= Step Time Energy fmax BFGS: 0 15:36:00 -139.051951 3.118448 BFGS: 1 15:36:01 -140.681047 2.851287 BFGS: 2 15:36:02 -142.348162 2.614523 BFGS: 3 15:36:02 -143.862352 2.368935 BFGS: 4 15:36:03 -145.205311 2.032628 BFGS: 5 15:36:03 -146.319888 1.647184 BFGS: 6 15:36:04 -147.172062 1.169132 BFGS: 7 15:36:04 -147.711481 0.612590 BFGS: 8 15:36:05 -147.898922 0.219610 BFGS: 9 15:36:05 -147.901293 0.217897 BFGS: 10 15:36:06 -147.928705 0.187132 BFGS: 11 15:36:07 -147.940780 0.153887 BFGS: 12 15:36:07 -147.945183 0.139895 BFGS: 13 15:36:08 -147.958175 0.108355 BFGS: 14 15:36:08 -147.970839 0.090930 BFGS: 15 15:36:08 -147.981170 0.047326 BFGS: 16 15:36:09 -147.983490 0.041705 BFGS: 17 15:36:09 -147.983508 0.035770 BFGS: 18 15:36:10 -147.983426 0.031999 BFGS: 19 15:36:10 -147.983406 0.030215 BFGS: 20 15:36:10 -147.983403 0.024256 BFGS: 21 15:36:11 -147.983510 0.017129 BFGS: 22 15:36:12 -147.983855 0.016724 BFGS: 23 15:36:12 -147.984355 0.010416 BFGS: 24 15:36:13 -147.984716 0.004107 BFGS: 25 15:36:13 -147.984826 0.001041 BFGS: 26 15:36:14 -147.984837 0.000075 BFGS: 27 15:36:14 -147.984836 0.000004 BFGS: 28 15:36:15 -147.984836 0.000000 BFGS: 29 15:36:16 -147.984836 0.000000 Minimization converged after 29 steps. Maximum force component: 3.7735947255500653e-10 eV/Angstrom Maximum stress component: 2.5235285888090604e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.07815176e-31 2.22393828e-31 8.70760061e-01] [7.57047159e-32 1.75118279e-31 6.29239939e-01] [6.66666667e-01 3.33333333e-01 2.04093395e-01] [6.66666667e-01 3.33333333e-01 9.62573272e-01] [3.33333333e-01 6.66666667e-01 5.37426728e-01] [3.33333333e-01 6.66666667e-01 2.95906605e-01] [1.27054075e-32 4.48398183e-32 1.29239939e-01] [0.00000000e+00 1.03478973e-16 3.70760061e-01] [6.66666667e-01 3.33333333e-01 4.62573272e-01] [6.66666667e-01 3.33333333e-01 7.04093395e-01] [3.33333333e-01 6.66666667e-01 7.95906605e-01] [3.33333333e-01 6.66666667e-01 3.74267280e-02] [6.85905605e-01 3.27238412e-32 2.50000000e-01] [4.52672552e-17 6.85905605e-01 2.50000000e-01] [3.14094395e-01 3.14094395e-01 2.50000000e-01] [3.52572272e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.92389386e-02 5.83333333e-01] [9.80761061e-01 6.47427728e-01 5.83333333e-01] [1.92389386e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.52572272e-01 9.16666667e-01] [6.47427728e-01 9.80761061e-01 9.16666667e-01] [3.14094395e-01 1.66041171e-31 7.50000000e-01] [1.00000000e+00 3.14094395e-01 7.50000000e-01] [6.85905605e-01 6.85905605e-01 7.50000000e-01] [9.80761061e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.47427728e-01 8.33333333e-02] [3.52572272e-01 1.92389386e-02 8.33333333e-02] [6.47427728e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.80761061e-01 4.16666667e-01] [1.92389386e-02 3.52572272e-01 4.16666667e-01]] cellpar = Cell([[4.905192588179434, 4.934739287398578e-18, 1.2764046739910795e-33], [-2.452596294089717, 4.248021391818534, -1.2857687102515761e-33], [3.248364276386678e-33, -1.101469670267915e-30, 12.595470203988004]]) forces = [[-2.70395773e-31 1.74536354e-31 3.19274673e-11] [ 2.14973037e-31 -1.86172111e-31 -3.19274673e-11] [-3.22459555e-31 9.30860556e-32 3.19274673e-11] [ 2.14973037e-31 -2.79258167e-31 -3.19274673e-11] [-2.28408852e-31 2.09443625e-31 3.19274673e-11] [ 1.47793963e-31 -1.16357569e-31 -3.19274673e-11] [ 5.37432592e-32 -9.30860556e-32 -3.19274673e-11] [-1.61229778e-31 -9.30860556e-32 3.19274673e-11] [ 2.68716296e-31 -1.86172111e-31 -3.19274673e-11] [-1.34358148e-31 -2.79204650e-42 3.19274673e-11] [ 5.37432592e-32 -1.86172111e-31 -3.19274673e-11] [-2.95587926e-31 -2.79204667e-42 3.19274673e-11] [ 3.77359473e-10 3.79818690e-28 2.76002056e-31] [-1.88679736e-10 3.26802890e-10 1.38001028e-30] [-1.88679736e-10 -3.26802890e-10 1.24200925e-30] [ 3.77359473e-10 3.80237578e-28 -1.17300874e-30] [-1.88679736e-10 3.26802890e-10 -1.72501285e-30] [-1.88679736e-10 -3.26802890e-10 1.10400823e-30] [ 3.77359473e-10 3.79725604e-28 1.38001028e-31] [-1.88679736e-10 3.26802890e-10 1.51801131e-30] [-1.88679736e-10 -3.26802890e-10 1.10400823e-30] [-3.77359473e-10 -3.79818690e-28 6.46879819e-32] [ 1.88679736e-10 -3.26802890e-10 2.07001542e-31] [ 1.88679736e-10 3.26802890e-10 -7.20381049e-46] [-3.77359473e-10 -3.79725604e-28 -2.76002056e-31] [ 1.88679736e-10 -3.26802890e-10 -9.66007197e-31] [ 1.88679736e-10 3.26802890e-10 1.38001028e-31] [-3.77359473e-10 -3.79911776e-28 3.70877763e-31] [ 1.88679736e-10 -3.26802890e-10 1.55251157e-30] [ 1.88679736e-10 3.26802890e-10 2.41501799e-31]] stress = [-5.13766354e-11 -5.13766354e-11 -2.52352859e-10 3.83946715e-35 -1.77336149e-34 -9.23872013e-27] energy per atom = -4.867642314706075 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0