element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_227_ad_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.5658', '0.74434794'] Parameter values for parameter set 1: ['8.1218', '0.25464885'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.86934794 0.86934794 0.86934794]] spacegroup = 227 cell = [[8.5658, 0, 0], [0, 8.5658, 0], [0, 0, 8.5658]] ========================================= Step Time Energy fmax BFGS: 0 08:59:41 -262.007723 0.930251 BFGS: 1 08:59:41 -262.372955 0.787389 BFGS: 2 08:59:41 -263.216485 0.272218 BFGS: 3 08:59:41 -263.336234 0.022169 BFGS: 4 08:59:41 -263.336511 0.023702 BFGS: 5 08:59:41 -263.336537 0.023672 BFGS: 6 08:59:41 -263.336960 0.021759 BFGS: 7 08:59:41 -263.337497 0.017513 BFGS: 8 08:59:41 -263.338289 0.014833 BFGS: 9 08:59:41 -263.338719 0.007965 BFGS: 10 08:59:41 -263.338818 0.001628 BFGS: 11 08:59:41 -263.338825 0.000162 BFGS: 12 08:59:41 -263.338825 0.000012 BFGS: 13 08:59:41 -263.338825 0.000001 BFGS: 14 08:59:42 -263.338825 0.000000 BFGS: 15 08:59:42 -263.338825 0.000000 Minimization converged after 15 steps. Maximum force component: 2.1093137248594812e-11 eV/Angstrom Maximum stress component: 6.119951938608511e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.92629883e-33 1.16525460e-32] [1.16199008e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.65566168e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.63158771e-01 8.63158771e-01 8.63158771e-01] [1.36841229e-01 6.36841229e-01 3.63158771e-01] [6.36841229e-01 3.63158771e-01 1.36841229e-01] [3.63158771e-01 1.36841229e-01 6.36841229e-01] [6.13158771e-01 1.13158771e-01 8.86841229e-01] [3.86841229e-01 3.86841229e-01 3.86841229e-01] [1.13158771e-01 8.86841229e-01 6.13158771e-01] [8.86841229e-01 6.13158771e-01 1.13158771e-01] [1.13158771e-01 6.13158771e-01 8.86841229e-01] [6.13158771e-01 8.86841229e-01 1.13158771e-01] [8.86841229e-01 1.13158771e-01 6.13158771e-01] [6.36841229e-01 1.36841229e-01 3.63158771e-01] [1.36841229e-01 3.63158771e-01 6.36841229e-01] [3.63158771e-01 6.36841229e-01 1.36841229e-01] [8.63158771e-01 3.63158771e-01 3.63158771e-01] [1.36841229e-01 1.36841229e-01 8.63158771e-01] [6.36841229e-01 8.63158771e-01 6.36841229e-01] [6.13158771e-01 6.13158771e-01 3.86841229e-01] [3.86841229e-01 8.86841229e-01 8.86841229e-01] [1.13158771e-01 3.86841229e-01 1.13158771e-01] [1.13158771e-01 1.13158771e-01 3.86841229e-01] [6.13158771e-01 3.86841229e-01 6.13158771e-01] [6.36841229e-01 6.36841229e-01 8.63158771e-01] [1.36841229e-01 8.63158771e-01 1.36841229e-01] [3.63158771e-01 8.63158771e-01 3.63158771e-01] [8.63158771e-01 1.36841229e-01 1.36841229e-01] [8.86841229e-01 3.86841229e-01 8.86841229e-01] [3.86841229e-01 6.13158771e-01 6.13158771e-01] [3.86841229e-01 1.13158771e-01 1.13158771e-01] [8.63158771e-01 6.36841229e-01 6.36841229e-01] [3.63158771e-01 3.63158771e-01 8.63158771e-01] [8.86841229e-01 8.86841229e-01 3.86841229e-01]] cellpar = Cell([[8.575004332276528, -5.7710914983101835e-33, -6.233570417566468e-34], [-5.80841337337934e-33, 8.575004332276528, -1.0923665697704703e-19], [-1.0938993355175166e-34, -1.0923665697704896e-19, 8.575004332276528]]) forces = [[ 5.94534874e-32 -6.60594305e-33 -6.60594305e-33] [-8.80792406e-33 -5.72515064e-32 -4.51406108e-32] [ 1.58542633e-31 -1.71754519e-31 -3.52316962e-32] [-2.42217912e-32 1.76158481e-32 -2.86257532e-32] [ 4.40396203e-32 1.58542633e-31 -1.21108956e-32] [ 1.58542633e-31 4.62416013e-32 3.30297152e-32] [ 4.29386298e-32 5.72515064e-32 -2.20198102e-32] [ 2.52158355e-65 -3.74336773e-32 1.10099051e-32] [ 4.40396203e-33 8.80792406e-33 2.20198102e-32] [-2.64237722e-32 9.02812216e-32 -2.69742674e-32] [-1.04594098e-32 2.10382149e-52 -1.65148576e-32] [-1.51386195e-31 -1.98178291e-32 -5.72515064e-32] [ 3.90851630e-32 7.15643830e-33 1.38724804e-31] [-3.52316962e-32 8.80792406e-33 -8.80792406e-33] [-7.04633925e-32 -1.54138671e-32 4.84435823e-32] [ 8.80792406e-33 7.70693355e-33 -9.81783361e-53] [-3.08277342e-32 -2.86257532e-32 -4.65168490e-32] [-2.03683244e-32 1.32118861e-32 -8.80792406e-33] [-2.20198102e-32 -4.84435823e-32 1.10099051e-32] [-2.20198102e-32 -8.80792406e-33 -1.78910958e-32] [ 2.64237722e-32 -1.32118861e-32 -1.39172081e-32] [-6.60594305e-33 1.10099051e-32 4.84435823e-32] [ 3.08277342e-32 1.32118861e-32 -2.20198102e-32] [-6.60594305e-33 -1.76158481e-32 6.60594305e-33] [-2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 2.10931372e-11] [-2.10931372e-11 2.10931372e-11 2.10931372e-11] [-2.10931372e-11 -2.10931372e-11 2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 2.10931372e-11] [-2.10931372e-11 2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [-2.10931372e-11 -2.10931372e-11 2.10931372e-11] [-2.10931372e-11 2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 2.10931372e-11] [-2.10931372e-11 2.10931372e-11 2.10931372e-11] [-2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 2.10931372e-11] [-2.10931372e-11 -2.10931372e-11 2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 2.10931372e-11] [-2.10931372e-11 2.10931372e-11 -2.10931372e-11] [-2.10931372e-11 -2.10931372e-11 2.10931372e-11] [-2.10931372e-11 2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 2.10931372e-11] [-2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [-2.10931372e-11 2.10931372e-11 2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [-2.10931372e-11 2.10931372e-11 2.10931372e-11] [-2.10931372e-11 -2.10931372e-11 -2.10931372e-11] [ 2.10931372e-11 2.10931372e-11 2.10931372e-11]] stress = [-6.11995194e-12 -6.11995194e-12 -6.11995194e-12 -3.56001037e-29 -5.58766690e-35 -2.93750711e-54] energy per atom = -4.702479014171807 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.37964885 0.37964885 0.37964885]] spacegroup = 227 cell = [[8.1218, 0, 0], [0, 8.1218, 0], [0, 0, 8.1218]] ========================================= Step Time Energy fmax BFGS: 0 08:59:57 -256.796743 1.162135 BFGS: 1 08:59:58 -257.375428 1.157920 BFGS: 2 08:59:58 -258.244727 1.158211 BFGS: 3 08:59:58 -258.499786 1.161335 BFGS: 4 08:59:59 -258.598532 1.153971 BFGS: 5 08:59:59 -258.718002 1.138936 BFGS: 6 08:59:59 -258.844162 1.121047 BFGS: 7 09:00:00 -258.976053 1.101575 BFGS: 8 09:00:00 -259.111991 1.081111 BFGS: 9 09:00:01 -259.250601 1.059978 BFGS: 10 09:00:01 -259.390797 1.038375 BFGS: 11 09:00:01 -259.531696 1.016438 BFGS: 12 09:00:02 -259.672562 0.994270 BFGS: 13 09:00:02 -259.812781 0.971946 BFGS: 14 09:00:02 -259.951834 0.949527 BFGS: 15 09:00:03 -260.089289 0.927062 BFGS: 16 09:00:03 -260.224791 0.904590 BFGS: 17 09:00:03 -260.358048 0.882142 BFGS: 18 09:00:04 -260.488825 0.859744 BFGS: 19 09:00:04 -260.616936 0.837416 BFGS: 20 09:00:04 -260.742233 0.815174 BFGS: 21 09:00:05 -260.864602 0.793032 BFGS: 22 09:00:05 -260.983956 0.770999 BFGS: 23 09:00:05 -261.100228 0.749084 BFGS: 24 09:00:06 -261.213372 0.727294 BFGS: 25 09:00:06 -261.323355 0.705632 BFGS: 26 09:00:06 -261.430155 0.684104 BFGS: 27 09:00:07 -261.533759 0.662711 BFGS: 28 09:00:07 -261.634163 0.641456 BFGS: 29 09:00:07 -261.731367 0.620341 BFGS: 30 09:00:08 -261.825376 0.599367 BFGS: 31 09:00:08 -261.916198 0.578534 BFGS: 32 09:00:08 -262.003902 0.559224 BFGS: 33 09:00:08 -262.088682 0.541159 BFGS: 34 09:00:09 -262.170520 0.523114 BFGS: 35 09:00:09 -262.249463 0.505083 BFGS: 36 09:00:10 -262.325546 0.487065 BFGS: 37 09:00:10 -262.398796 0.469056 BFGS: 38 09:00:11 -262.469235 0.451056 BFGS: 39 09:00:11 -262.536880 0.433064 BFGS: 40 09:00:12 -262.601745 0.415079 BFGS: 41 09:00:12 -262.663839 0.397101 BFGS: 42 09:00:12 -262.723172 0.379132 BFGS: 43 09:00:13 -262.779750 0.361170 BFGS: 44 09:00:13 -262.833579 0.343218 BFGS: 45 09:00:14 -262.884664 0.325276 BFGS: 46 09:00:14 -262.933008 0.307346 BFGS: 47 09:00:15 -262.978616 0.289429 BFGS: 48 09:00:15 -263.021489 0.271527 BFGS: 49 09:00:16 -263.061632 0.253641 BFGS: 50 09:00:16 -263.099047 0.235773 BFGS: 51 09:00:16 -263.133737 0.217925 BFGS: 52 09:00:16 -263.165704 0.200098 BFGS: 53 09:00:17 -263.194953 0.182295 BFGS: 54 09:00:17 -263.221485 0.164518 BFGS: 55 09:00:17 -263.245304 0.146767 BFGS: 56 09:00:18 -263.266415 0.129047 BFGS: 57 09:00:18 -263.284819 0.111357 BFGS: 58 09:00:19 -263.300522 0.093701 BFGS: 59 09:00:19 -263.313528 0.076081 BFGS: 60 09:00:19 -263.323841 0.058497 BFGS: 61 09:00:20 -263.331465 0.040953 BFGS: 62 09:00:20 -263.336405 0.023448 BFGS: 63 09:00:20 -263.338666 0.005983 BFGS: 64 09:00:21 -263.338825 0.000341 BFGS: 65 09:00:21 -263.338825 0.000278 BFGS: 66 09:00:22 -263.338825 0.000006 BFGS: 67 09:00:22 -263.338825 0.000001 BFGS: 68 09:00:22 -263.338825 0.000000 Minimization converged after 68 steps. Maximum force component: 1.6911298587249269e-09 eV/Angstrom Maximum stress component: 4.998260026993647e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.17025551e-33 2.26620385e-32 1.66031629e-32] [1.14294810e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.32512897e-32] [5.00000000e-01 8.66948785e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [3.86841229e-01 3.86841229e-01 3.86841229e-01] [6.13158771e-01 1.13158771e-01 8.86841229e-01] [1.13158771e-01 8.86841229e-01 6.13158771e-01] [8.86841229e-01 6.13158771e-01 1.13158771e-01] [1.36841229e-01 6.36841229e-01 3.63158771e-01] [8.63158771e-01 8.63158771e-01 8.63158771e-01] [6.36841229e-01 3.63158771e-01 1.36841229e-01] [3.63158771e-01 1.36841229e-01 6.36841229e-01] [6.36841229e-01 1.36841229e-01 3.63158771e-01] [1.36841229e-01 3.63158771e-01 6.36841229e-01] [3.63158771e-01 6.36841229e-01 1.36841229e-01] [1.13158771e-01 6.13158771e-01 8.86841229e-01] [6.13158771e-01 8.86841229e-01 1.13158771e-01] [8.86841229e-01 1.13158771e-01 6.13158771e-01] [3.86841229e-01 8.86841229e-01 8.86841229e-01] [6.13158771e-01 6.13158771e-01 3.86841229e-01] [1.13158771e-01 3.86841229e-01 1.13158771e-01] [1.36841229e-01 1.36841229e-01 8.63158771e-01] [8.63158771e-01 3.63158771e-01 3.63158771e-01] [6.36841229e-01 8.63158771e-01 6.36841229e-01] [6.36841229e-01 6.36841229e-01 8.63158771e-01] [1.36841229e-01 8.63158771e-01 1.36841229e-01] [1.13158771e-01 1.13158771e-01 3.86841229e-01] [6.13158771e-01 3.86841229e-01 6.13158771e-01] [8.86841229e-01 3.86841229e-01 8.86841229e-01] [3.86841229e-01 6.13158771e-01 6.13158771e-01] [3.63158771e-01 8.63158771e-01 3.63158771e-01] [8.63158771e-01 1.36841229e-01 1.36841229e-01] [8.63158771e-01 6.36841229e-01 6.36841229e-01] [3.86841229e-01 1.13158771e-01 1.13158771e-01] [8.86841229e-01 8.86841229e-01 3.86841229e-01] [3.63158771e-01 3.63158771e-01 8.63158771e-01]] cellpar = Cell([[8.575004332375542, 5.76367584795725e-33, -5.667718348220899e-33], [8.070486059549465e-33, 8.575004332375542, 5.552012834718191e-18], [5.4272836225480246e-33, 5.5520128347181944e-18, 8.575004332375542]]) forces = [[ 2.29006026e-31 1.40926785e-31 -6.60594305e-32] [-1.05695089e-31 -3.08277342e-32 3.52316962e-32] [ 1.18906975e-31 -8.80792406e-33 1.67350557e-31] [ 7.04633925e-32 1.76158481e-32 3.52316962e-32] [-3.52316962e-32 4.40396203e-32 2.85141007e-50] [-1.32118861e-31 -1.49734709e-31 1.76158481e-32] [ 1.58542633e-31 -2.02582253e-31 8.80792406e-32] [-1.23310937e-31 1.93774329e-31 -7.04633925e-32] [-7.04633925e-32 -7.04633925e-32 -8.80792406e-32] [ 2.11390177e-31 4.93243747e-31 1.40926785e-31] [ 1.93774329e-31 8.80792406e-32 -1.40926785e-31] [-4.15063909e-64 -3.69932811e-31 -1.05695089e-31] [-1.58542633e-31 -1.23310937e-31 3.52316962e-32] [-1.05695089e-31 -8.80792406e-32 -1.40926785e-31] [ 1.54138671e-31 1.18906975e-31 -1.76158481e-32] [ 7.04633925e-32 -1.40926785e-31 -1.76158481e-32] [ 3.87548659e-31 4.75627899e-31 5.28475444e-32] [-1.40926785e-31 3.52316962e-32 -1.40926785e-31] [-5.28475444e-32 -5.02051672e-31 -3.96356583e-32] [ 3.17085266e-31 1.05695089e-31 -2.11390177e-31] [ 5.28475444e-32 -1.76158481e-31 -5.28475444e-32] [ 3.17085266e-31 2.81853570e-31 4.75627899e-31] [-2.99469418e-31 -8.80792406e-32 -5.70282014e-50] [-1.10099051e-31 -1.84966405e-31 -1.93774329e-31] [ 1.69112986e-09 1.69112986e-09 1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 1.69112986e-09] [-1.69112986e-09 1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 1.69112986e-09 -1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 1.69112986e-09] [-1.69112986e-09 1.69112986e-09 1.69112986e-09] [ 1.69112986e-09 1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 1.69112986e-09] [-1.69112986e-09 1.69112986e-09 1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 1.69112986e-09] [-1.69112986e-09 1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 1.69112986e-09 1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 1.69112986e-09] [-1.69112986e-09 1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 1.69112986e-09 -1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 1.69112986e-09] [ 1.69112986e-09 1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 1.69112986e-09] [-1.69112986e-09 1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 1.69112986e-09 1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 -1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 -1.69112986e-09] [-1.69112986e-09 1.69112986e-09 1.69112986e-09] [-1.69112986e-09 1.69112986e-09 1.69112986e-09] [ 1.69112986e-09 -1.69112986e-09 -1.69112986e-09] [ 1.69112986e-09 1.69112986e-09 1.69112986e-09] [-1.69112986e-09 -1.69112986e-09 -1.69112986e-09]] stress = [ 4.99826003e-11 4.99826003e-11 4.99826003e-11 5.32286867e-28 -1.63821370e-59 -3.80053949e-60] energy per atom = -4.702479014171826 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0