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 13:40:00 -143.457395 2.1664 BFGS: 1 13:40:01 -144.249240 1.9877 BFGS: 2 13:40:01 -145.375297 1.6489 BFGS: 3 13:40:01 -146.265608 1.2220 BFGS: 4 13:40:01 -146.895131 0.7849 BFGS: 5 13:40:02 -147.269147 0.5551 BFGS: 6 13:40:02 -147.403167 0.6436 BFGS: 7 13:40:02 -147.417703 0.6527 BFGS: 8 13:40:02 -147.435517 0.6517 BFGS: 9 13:40:03 -147.465143 0.6399 BFGS: 10 13:40:03 -147.494587 0.6243 BFGS: 11 13:40:03 -147.524340 0.6068 BFGS: 12 13:40:03 -147.553793 0.5881 BFGS: 13 13:40:04 -147.582374 0.5683 BFGS: 14 13:40:04 -147.609775 0.5477 BFGS: 15 13:40:04 -147.635918 0.5263 BFGS: 16 13:40:04 -147.660864 0.5041 BFGS: 17 13:40:04 -147.684724 0.4811 BFGS: 18 13:40:05 -147.707613 0.4574 BFGS: 19 13:40:05 -147.729627 0.4330 BFGS: 20 13:40:05 -147.750834 0.4079 BFGS: 21 13:40:05 -147.771279 0.3822 BFGS: 22 13:40:06 -147.790979 0.3558 BFGS: 23 13:40:06 -147.809928 0.3287 BFGS: 24 13:40:06 -147.828100 0.3010 BFGS: 25 13:40:06 -147.845448 0.2726 BFGS: 26 13:40:07 -147.861905 0.2437 BFGS: 27 13:40:07 -147.877383 0.2143 BFGS: 28 13:40:07 -147.891773 0.1844 BFGS: 29 13:40:07 -147.904936 0.1540 BFGS: 30 13:40:08 -147.916705 0.1237 BFGS: 31 13:40:08 -147.926866 0.1384 BFGS: 32 13:40:08 -147.935143 0.1532 BFGS: 33 13:40:09 -147.941147 0.1671 BFGS: 34 13:40:09 -147.943813 0.1710 BFGS: 35 13:40:09 -147.946170 0.1659 BFGS: 36 13:40:09 -147.949169 0.1482 BFGS: 37 13:40:10 -147.951564 0.1275 BFGS: 38 13:40:10 -147.954763 0.1047 BFGS: 39 13:40:10 -147.960171 0.1219 BFGS: 40 13:40:11 -147.968093 0.1191 BFGS: 41 13:40:11 -147.975138 0.0975 BFGS: 42 13:40:11 -147.979837 0.0714 BFGS: 43 13:40:12 -147.982976 0.0429 BFGS: 44 13:40:12 -147.984585 0.0126 BFGS: 45 13:40:12 -147.984807 0.0015 BFGS: 46 13:40:12 -147.984826 0.0005 BFGS: 47 13:40:13 -147.984836 0.0000 BFGS: 48 13:40:13 -147.984836 0.0000 BFGS: 49 13:40:13 -147.984836 0.0000 BFGS: 50 13:40:13 -147.984836 0.0000 BFGS: 51 13:40:14 -147.984836 0.0000 Minimization converged after 51 steps. Maximum force component: 4.688259580964189e-09 eV/Angstrom Maximum stress component: 2.573177585793791e-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([[4.90519258839611, -1.254140114532841e-17, 1.3726189858852421e-15], [-2.452596294198056, 4.2480213920061765, 2.8074776660062643e-15], [4.156069876321938e-15, 1.1344587709115593e-14, 12.595470203717419]]) forces = [[ 1.54696391e-24 4.22265834e-24 4.68825958e-09] [-1.54696364e-24 -4.22265876e-24 -4.68825958e-09] [ 1.54696377e-24 4.22265848e-24 4.68825958e-09] [-1.54696364e-24 -4.22265871e-24 -4.68825958e-09] [ 1.54696385e-24 4.22265853e-24 4.68825958e-09] [-1.54696391e-24 -4.22265862e-24 -4.68825958e-09] [-1.54696396e-24 -4.22265853e-24 -4.68825958e-09] [ 1.54696375e-24 4.22265871e-24 4.68825958e-09] [-1.54696385e-24 -4.22265853e-24 -4.68825958e-09] [ 1.54696380e-24 4.22265881e-24 4.68825958e-09] [-1.54696428e-24 -4.22265834e-24 -4.68825958e-09] [ 1.54696385e-24 4.22265871e-24 4.68825958e-09] [-6.63665690e-10 1.69669439e-27 -1.85713755e-25] [ 3.31832845e-10 -5.74751347e-10 -3.79848350e-25] [ 3.31832845e-10 5.74751347e-10 5.65560466e-25] [-6.63665690e-10 1.69720636e-27 -1.85713462e-25] [ 3.31832845e-10 -5.74751347e-10 -3.79847660e-25] [ 3.31832845e-10 5.74751347e-10 5.65561225e-25] [-6.63665690e-10 1.69674093e-27 -1.85713427e-25] [ 3.31832845e-10 -5.74751347e-10 -3.79848350e-25] [ 3.31832845e-10 5.74751347e-10 5.65560673e-25] [ 6.63665690e-10 -1.69702019e-27 1.85714169e-25] [-3.31832845e-10 5.74751347e-10 3.79848488e-25] [-3.31832845e-10 -5.74751347e-10 -5.65562329e-25] [ 6.63665690e-10 -1.69688056e-27 1.85713427e-25] [-3.31832845e-10 5.74751347e-10 3.79847246e-25] [-3.31832845e-10 -5.74751347e-10 -5.65558189e-25] [ 6.63665690e-10 -1.69711328e-27 1.85713841e-25] [-3.31832845e-10 5.74751347e-10 3.79848074e-25] [-3.31832845e-10 -5.74751347e-10 -5.65562467e-25]] stress = [ 1.40827075e-11 1.40827075e-11 -2.57317759e-10 3.59696740e-25 -2.11068373e-25 7.53867562e-27] energy per atom = -4.86764231470526 =============================================== ==== 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 13:40:16 -144.152850 0.6725 BFGS: 1 13:40:17 -144.244185 0.6023 BFGS: 2 13:40:17 -144.599566 0.6213 BFGS: 3 13:40:18 -144.787959 0.7287 BFGS: 4 13:40:18 -144.873307 0.8223 BFGS: 5 13:40:18 -144.935677 0.8781 BFGS: 6 13:40:19 -144.998777 0.9170 BFGS: 7 13:40:19 -145.066009 0.9480 BFGS: 8 13:40:20 -145.137312 0.9748 BFGS: 9 13:40:20 -145.212279 0.9988 BFGS: 10 13:40:21 -145.290653 1.0204 BFGS: 11 13:40:21 -145.372363 1.0395 BFGS: 12 13:40:22 -145.454644 1.0148 BFGS: 13 13:40:22 -145.547689 1.0157 BFGS: 14 13:40:22 -145.644747 1.0128 BFGS: 15 13:40:22 -145.745729 1.0064 BFGS: 16 13:40:23 -145.850395 0.9969 BFGS: 17 13:40:23 -145.957036 0.9829 BFGS: 18 13:40:24 -146.066688 0.9678 BFGS: 19 13:40:24 -146.176923 0.9512 BFGS: 20 13:40:25 -146.287015 0.9334 BFGS: 21 13:40:26 -146.396206 0.9147 BFGS: 22 13:40:26 -146.503751 0.8954 BFGS: 23 13:40:27 -146.608955 0.8757 BFGS: 24 13:40:27 -146.711187 0.8556 BFGS: 25 13:40:28 -146.809900 0.8353 BFGS: 26 13:40:28 -146.904626 0.8147 BFGS: 27 13:40:29 -146.994971 0.7938 BFGS: 28 13:40:29 -147.080608 0.7727 BFGS: 29 13:40:30 -147.161266 0.7511 BFGS: 30 13:40:31 -147.236722 0.7292 BFGS: 31 13:40:31 -147.306794 0.7067 BFGS: 32 13:40:31 -147.371340 0.6836 BFGS: 33 13:40:32 -147.430257 0.6598 BFGS: 34 13:40:32 -147.483481 0.6353 BFGS: 35 13:40:33 -147.530991 0.6099 BFGS: 36 13:40:33 -147.572817 0.5836 BFGS: 37 13:40:34 -147.609045 0.5564 BFGS: 38 13:40:34 -147.639826 0.5282 BFGS: 39 13:40:35 -147.665396 0.4992 BFGS: 40 13:40:35 -147.686092 0.4694 BFGS: 41 13:40:36 -147.702391 0.4389 BFGS: 42 13:40:36 -147.714961 0.4078 BFGS: 43 13:40:37 -147.724751 0.3766 BFGS: 44 13:40:37 -147.733063 0.3457 BFGS: 45 13:40:38 -147.741401 0.3154 BFGS: 46 13:40:38 -147.750935 0.2860 BFGS: 47 13:40:39 -147.762217 0.2941 BFGS: 48 13:40:39 -147.775377 0.2982 BFGS: 49 13:40:39 -147.790349 0.2983 BFGS: 50 13:40:40 -147.806990 0.2945 BFGS: 51 13:40:40 -147.825113 0.2870 BFGS: 52 13:40:41 -147.844489 0.2759 BFGS: 53 13:40:41 -147.864833 0.2610 BFGS: 54 13:40:42 -147.885785 0.2422 BFGS: 55 13:40:42 -147.906886 0.2193 BFGS: 56 13:40:43 -147.927551 0.1919 BFGS: 57 13:40:43 -147.947019 0.1595 BFGS: 58 13:40:44 -147.962617 0.1253 BFGS: 59 13:40:44 -147.973867 0.0905 BFGS: 60 13:40:45 -147.981038 0.0553 BFGS: 61 13:40:45 -147.984327 0.0210 BFGS: 62 13:40:46 -147.984586 0.0165 BFGS: 63 13:40:46 -147.984621 0.0141 BFGS: 64 13:40:47 -147.984681 0.0088 BFGS: 65 13:40:47 -147.984736 0.0067 BFGS: 66 13:40:47 -147.984818 0.0049 BFGS: 67 13:40:48 -147.984853 0.0025 BFGS: 68 13:40:48 -147.984850 0.0008 BFGS: 69 13:40:49 -147.984840 0.0004 BFGS: 70 13:40:49 -147.984836 0.0001 BFGS: 71 13:40:50 -147.984836 0.0000 BFGS: 72 13:40:50 -147.984836 0.0000 BFGS: 73 13:40:50 -147.984836 0.0000 BFGS: 74 13:40:51 -147.984836 0.0000 BFGS: 75 13:40:51 -147.984836 0.0000 Minimization converged after 75 steps. Maximum force component: 4.658536713289141e-10 eV/Angstrom Maximum stress component: 1.0365444297774354e-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 = [[1.32201647e-31 2.54449233e-31 6.29239939e-01] [1.74503594e-31 3.14352777e-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 6.49323560e-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 9.65338471e-32 2.50000000e-01] [9.05345105e-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 2.76363106e-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([[4.905192588140721, 1.2490643276547147e-17, 4.236988011223483e-30], [-2.4525962940703603, 4.2480213917850005, 8.449978477527692e-30], [1.1536383312361067e-29, 3.1738365662784314e-29, 12.595470206084098]]) forces = [[ 4.06586246e-40 1.11858133e-39 4.43912517e-10] [ 1.47793963e-31 2.32715128e-32 -4.43912517e-10] [-1.07486518e-31 9.30860567e-32 4.43912517e-10] [-4.06586246e-40 -1.11858133e-39 -4.43912517e-10] [-1.54511870e-31 6.98145428e-32 4.43912517e-10] [ 5.37432588e-32 -1.11858133e-39 -4.43912517e-10] [-1.07486519e-31 9.30860545e-32 -4.43912517e-10] [-4.29946074e-31 1.11858133e-39 4.43912517e-10] [ 1.61229777e-31 -1.11858133e-39 -4.43912517e-10] [-1.61229777e-31 1.11858133e-39 4.43912517e-10] [-2.68716300e-32 4.65430267e-32 -4.43912517e-10] [-4.83689333e-31 1.11858133e-39 4.43912517e-10] [-4.65853671e-10 -1.18620903e-27 1.24200925e-30] [ 2.32926836e-10 -4.03441114e-10 -1.38001029e-31] [ 2.32926836e-10 4.03441114e-10 -3.03602262e-30] [-4.65853671e-10 -1.18639520e-27 5.52004112e-31] [ 2.32926836e-10 -4.03441114e-10 2.76002056e-30] [ 2.32926836e-10 4.03441114e-10 -9.66007196e-31] [-4.65853671e-10 -1.18625557e-27 8.28006169e-31] [ 2.32926836e-10 -4.03441114e-10 -8.02507430e-40] [ 2.32926836e-10 4.03441114e-10 -8.28006168e-31] [ 4.65853671e-10 1.18616248e-27 1.10400823e-30] [-2.32926836e-10 4.03441114e-10 -5.52004112e-31] [-2.32926836e-10 -4.03441114e-10 -6.90005142e-31] [ 4.65853671e-10 1.18639520e-27 1.65601234e-30] [-2.32926836e-10 4.03441114e-10 2.76002057e-31] [-2.32926836e-10 -4.03441114e-10 -8.28006170e-31] [ 4.65853671e-10 1.18625557e-27 -8.28006169e-31] [-2.32926836e-10 4.03441114e-10 -8.28006168e-31] [-2.32926836e-10 -4.03441114e-10 -6.21004628e-31]] stress = [-2.46742093e-12 -2.46742093e-12 1.03654443e-10 -1.12086786e-38 -3.88289686e-39 9.10215920e-28] energy per atom = -4.867642314705121 =============================================== ==== 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 13:40:55 -139.051951 3.1184 BFGS: 1 13:40:56 -140.681047 2.8513 BFGS: 2 13:40:57 -142.348162 2.6145 BFGS: 3 13:40:57 -143.862352 2.3689 BFGS: 4 13:40:58 -145.205311 2.0326 BFGS: 5 13:40:58 -146.319888 1.6472 BFGS: 6 13:40:59 -147.172062 1.1691 BFGS: 7 13:41:00 -147.711481 0.6126 BFGS: 8 13:41:00 -147.898922 0.2196 BFGS: 9 13:41:00 -147.901293 0.2179 BFGS: 10 13:41:01 -147.928705 0.1871 BFGS: 11 13:41:01 -147.940780 0.1539 BFGS: 12 13:41:01 -147.945183 0.1399 BFGS: 13 13:41:02 -147.958175 0.1084 BFGS: 14 13:41:02 -147.970839 0.0909 BFGS: 15 13:41:03 -147.981170 0.0473 BFGS: 16 13:41:03 -147.983490 0.0417 BFGS: 17 13:41:04 -147.983508 0.0358 BFGS: 18 13:41:04 -147.983426 0.0320 BFGS: 19 13:41:04 -147.983406 0.0302 BFGS: 20 13:41:05 -147.983403 0.0243 BFGS: 21 13:41:05 -147.983510 0.0171 BFGS: 22 13:41:05 -147.983855 0.0167 BFGS: 23 13:41:05 -147.984355 0.0104 BFGS: 24 13:41:06 -147.984716 0.0041 BFGS: 25 13:41:06 -147.984826 0.0010 BFGS: 26 13:41:06 -147.984837 0.0001 BFGS: 27 13:41:06 -147.984836 0.0000 BFGS: 28 13:41:07 -147.984836 0.0000 BFGS: 29 13:41:07 -147.984836 0.0000 Minimization converged after 29 steps. Maximum force component: 3.773176552530513e-10 eV/Angstrom Maximum stress component: 2.523441594379273e-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 = [[8.94994650e-32 2.12040186e-31 8.70760061e-01] [1.06692235e-31 1.77432335e-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] [4.77995709e-32 1.85618387e-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 3.61691436e-32 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 1.95600011e-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([[4.9051925881794505, 5.418043279742651e-18, 1.2768083056188037e-33], [-2.4525962940897252, 4.2480213918185425, -1.285095300639053e-33], [3.254314958827753e-33, -1.1014642721350641e-30, 12.59547020398803]]) forces = [[-2.68716296e-32 -2.79295684e-42 3.19380348e-11] [-8.25188920e-45 2.79295681e-42 -3.19380348e-11] [ 8.25188920e-45 -2.79295681e-42 3.19380348e-11] [-2.68716296e-32 -4.65430278e-32 -3.19380348e-11] [-2.68716296e-32 -4.65430278e-32 3.19380348e-11] [-2.68716296e-32 -4.65430278e-32 -3.19380348e-11] [ 1.59550301e-32 6.25421936e-32 -3.19380348e-11] [ 2.68716296e-32 4.65430278e-32 3.19380348e-11] [-8.06148889e-32 4.65430278e-32 -3.19380348e-11] [ 3.35895370e-32 4.65430278e-32 3.19380348e-11] [-7.38969815e-32 5.81787847e-32 -3.19380348e-11] [ 8.06148889e-32 -4.65430278e-32 3.19380348e-11] [ 3.77317655e-10 4.16860287e-28 9.82147607e-44] [-1.88658828e-10 3.26766675e-10 8.28006169e-31] [-1.88658828e-10 -3.26766675e-10 6.37452959e-46] [ 3.77317655e-10 4.17139545e-28 -3.27752442e-31] [-1.88658828e-10 3.26766675e-10 -4.48503341e-31] [-1.88658828e-10 -3.26766675e-10 2.11314074e-31] [ 3.77317655e-10 4.16953373e-28 9.82147607e-44] [-1.88658828e-10 3.26766675e-10 1.38001028e-30] [-1.88658828e-10 -3.26766675e-10 -1.38001028e-31] [-3.77317655e-10 -4.16767201e-28 2.76002056e-31] [ 1.88658828e-10 -3.26766675e-10 9.88522136e-44] [ 1.88658828e-10 3.26766675e-10 1.38001028e-30] [-3.77317655e-10 -4.16767201e-28 1.38001028e-31] [ 1.88658828e-10 -3.26766675e-10 2.07001542e-31] [ 1.88658828e-10 3.26766675e-10 4.14003084e-31] [-3.77317655e-10 -4.16674115e-28 2.76002056e-31] [ 1.88658828e-10 -3.26766675e-10 -6.90005141e-32] [ 1.88658828e-10 3.26766675e-10 3.62252699e-31]] stress = [-5.13654621e-11 -5.13654621e-11 -2.52344159e-10 2.49956501e-40 8.82357648e-41 6.83734745e-27] energy per atom = -4.867642314706078 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0