element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:04:38 -559.196127 1.062067 BFGS: 1 16:04:39 -560.688973 0.669358 BFGS: 2 16:04:39 -561.622312 0.437817 BFGS: 3 16:04:40 -561.747223 0.437231 BFGS: 4 16:04:41 -562.495323 0.371149 BFGS: 5 16:04:41 -563.064117 0.251537 BFGS: 6 16:04:42 -563.407879 0.220387 BFGS: 7 16:04:43 -563.484026 0.251844 BFGS: 8 16:04:44 -563.497685 0.246638 BFGS: 9 16:04:44 -563.521411 0.240639 BFGS: 10 16:04:45 -563.531917 0.241462 BFGS: 11 16:04:46 -563.541835 0.244520 BFGS: 12 16:04:47 -563.551270 0.246194 BFGS: 13 16:04:47 -563.570694 0.244492 BFGS: 14 16:04:48 -563.593029 0.238599 BFGS: 15 16:04:49 -563.617628 0.230615 BFGS: 16 16:04:50 -563.643860 0.221415 BFGS: 17 16:04:50 -563.671074 0.211394 BFGS: 18 16:04:51 -563.698709 0.200770 BFGS: 19 16:04:52 -563.726276 0.189680 BFGS: 20 16:04:52 -563.753343 0.178219 BFGS: 21 16:04:53 -563.779542 0.166461 BFGS: 22 16:04:54 -563.804565 0.154460 BFGS: 23 16:04:55 -563.828166 0.142261 BFGS: 24 16:04:56 -563.850148 0.129896 BFGS: 25 16:04:56 -563.870362 0.117389 BFGS: 26 16:04:57 -563.888691 0.104760 BFGS: 27 16:04:59 -563.905047 0.092022 BFGS: 28 16:05:00 -563.919361 0.079185 BFGS: 29 16:05:00 -563.931579 0.066258 BFGS: 30 16:05:01 -563.941659 0.053244 BFGS: 31 16:05:02 -563.949566 0.040148 BFGS: 32 16:05:02 -563.955268 0.026971 BFGS: 33 16:05:03 -563.958739 0.013711 BFGS: 34 16:05:03 -563.959950 0.000675 BFGS: 35 16:05:04 -563.959951 0.000227 BFGS: 36 16:05:04 -563.959951 0.000133 BFGS: 37 16:05:05 -563.959951 0.000004 BFGS: 38 16:05:05 -563.959951 0.000001 BFGS: 39 16:05:06 -563.959951 0.000000 BFGS: 40 16:05:06 -563.959951 0.000000 Minimization converged after 40 steps. Maximum force component: 9.422865106426278e-09 eV/Angstrom Maximum stress component: 1.3018171965695884e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.03370189e-32 0.00000000e+00 4.99814746e-33] [1.11683485e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.05324847e-32] [5.00000000e-01 4.11080075e-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] [8.99332851e-01 8.99332851e-01 8.99332851e-01] [1.00667149e-01 6.00667149e-01 3.99332851e-01] [6.00667149e-01 3.99332851e-01 1.00667149e-01] [3.99332851e-01 1.00667149e-01 6.00667149e-01] [6.49332851e-01 1.49332851e-01 8.50667149e-01] [3.50667149e-01 3.50667149e-01 3.50667149e-01] [1.49332851e-01 8.50667149e-01 6.49332851e-01] [8.50667149e-01 6.49332851e-01 1.49332851e-01] [1.49332851e-01 6.49332851e-01 8.50667149e-01] [6.49332851e-01 8.50667149e-01 1.49332851e-01] [8.50667149e-01 1.49332851e-01 6.49332851e-01] [6.00667149e-01 1.00667149e-01 3.99332851e-01] [1.00667149e-01 3.99332851e-01 6.00667149e-01] [3.99332851e-01 6.00667149e-01 1.00667149e-01] [8.99332851e-01 3.99332851e-01 3.99332851e-01] [1.00667149e-01 1.00667149e-01 8.99332851e-01] [6.00667149e-01 8.99332851e-01 6.00667149e-01] [6.49332851e-01 6.49332851e-01 3.50667149e-01] [3.50667149e-01 8.50667149e-01 8.50667149e-01] [1.49332851e-01 3.50667149e-01 1.49332851e-01] [1.49332851e-01 1.49332851e-01 3.50667149e-01] [6.49332851e-01 3.50667149e-01 6.49332851e-01] [6.00667149e-01 6.00667149e-01 8.99332851e-01] [1.00667149e-01 8.99332851e-01 1.00667149e-01] [3.99332851e-01 8.99332851e-01 3.99332851e-01] [8.99332851e-01 1.00667149e-01 1.00667149e-01] [8.50667149e-01 3.50667149e-01 8.50667149e-01] [3.50667149e-01 6.49332851e-01 6.49332851e-01] [3.50667149e-01 1.49332851e-01 1.49332851e-01] [8.99332851e-01 6.00667149e-01 6.00667149e-01] [3.99332851e-01 3.99332851e-01 8.99332851e-01] [8.50667149e-01 8.50667149e-01 3.50667149e-01] [4.42232322e-01 4.42232322e-01 2.54796164e-01] [5.57767678e-01 5.77676784e-02 7.54796164e-01] [5.77676784e-02 9.42232322e-01 7.45203836e-01] [9.42232322e-01 5.57767678e-01 2.45203836e-01] [2.54796164e-01 4.42232322e-01 4.42232322e-01] [7.54796164e-01 5.57767678e-01 5.77676784e-02] [7.45203836e-01 5.77676784e-02 9.42232322e-01] [2.45203836e-01 9.42232322e-01 5.57767678e-01] [4.42232322e-01 2.54796164e-01 4.42232322e-01] [5.77676784e-02 7.54796164e-01 5.57767678e-01] [9.42232322e-01 7.45203836e-01 5.77676784e-02] [5.57767678e-01 2.45203836e-01 9.42232322e-01] [1.92232322e-01 6.92232322e-01 4.95203836e-01] [8.07767678e-01 8.07767678e-01 9.95203836e-01] [6.92232322e-01 3.07767678e-01 4.79616405e-03] [3.07767678e-01 1.92232322e-01 5.04796164e-01] [1.92232322e-01 5.04796164e-01 3.07767678e-01] [3.07767678e-01 4.79616405e-03 6.92232322e-01] [8.07767678e-01 9.95203836e-01 8.07767678e-01] [6.92232322e-01 4.95203836e-01 1.92232322e-01] [4.79616405e-03 6.92232322e-01 3.07767678e-01] [5.04796164e-01 3.07767678e-01 1.92232322e-01] [4.95203836e-01 1.92232322e-01 6.92232322e-01] [9.95203836e-01 8.07767678e-01 8.07767678e-01] [6.92232322e-01 1.92232322e-01 4.95203836e-01] [1.92232322e-01 3.07767678e-01 5.04796164e-01] [3.07767678e-01 6.92232322e-01 4.79616405e-03] [4.95203836e-01 6.92232322e-01 1.92232322e-01] [5.04796164e-01 1.92232322e-01 3.07767678e-01] [4.79616405e-03 3.07767678e-01 6.92232322e-01] [1.92232322e-01 4.95203836e-01 6.92232322e-01] [3.07767678e-01 5.04796164e-01 1.92232322e-01] [6.92232322e-01 4.79616405e-03 3.07767678e-01] [5.77676784e-02 5.57767678e-01 7.54796164e-01] [5.57767678e-01 9.42232322e-01 2.45203836e-01] [9.42232322e-01 5.77676784e-02 7.45203836e-01] [5.77676784e-02 7.45203836e-01 9.42232322e-01] [9.42232322e-01 2.45203836e-01 5.57767678e-01] [5.57767678e-01 7.54796164e-01 5.77676784e-02] [2.45203836e-01 5.57767678e-01 9.42232322e-01] [7.45203836e-01 9.42232322e-01 5.77676784e-02] [7.54796164e-01 5.77676784e-02 5.57767678e-01] [4.42232322e-01 9.42232322e-01 7.54796164e-01] [5.57767678e-01 5.57767678e-01 2.54796164e-01] [5.77676784e-02 4.42232322e-01 2.45203836e-01] [2.54796164e-01 9.42232322e-01 9.42232322e-01] [7.45203836e-01 5.57767678e-01 4.42232322e-01] [2.45203836e-01 4.42232322e-01 5.77676784e-02] [4.42232322e-01 7.54796164e-01 9.42232322e-01] [5.77676784e-02 2.54796164e-01 5.77676784e-02] [5.57767678e-01 7.45203836e-01 4.42232322e-01] [1.92232322e-01 1.92232322e-01 9.95203836e-01] [8.07767678e-01 3.07767678e-01 4.95203836e-01] [6.92232322e-01 8.07767678e-01 5.04796164e-01] [1.92232322e-01 4.79616405e-03 8.07767678e-01] [8.07767678e-01 4.95203836e-01 3.07767678e-01] [6.92232322e-01 9.95203836e-01 6.92232322e-01] [4.79616405e-03 1.92232322e-01 8.07767678e-01] [5.04796164e-01 8.07767678e-01 6.92232322e-01] [9.95203836e-01 3.07767678e-01 3.07767678e-01] [6.92232322e-01 6.92232322e-01 9.95203836e-01] [1.92232322e-01 8.07767678e-01 4.79616405e-03] [5.04796164e-01 6.92232322e-01 8.07767678e-01] [4.79616405e-03 8.07767678e-01 1.92232322e-01] [1.92232322e-01 9.95203836e-01 1.92232322e-01] [6.92232322e-01 5.04796164e-01 8.07767678e-01] [5.77676784e-02 5.77676784e-02 2.54796164e-01] [5.57767678e-01 4.42232322e-01 7.45203836e-01] [5.77676784e-02 2.45203836e-01 4.42232322e-01] [5.57767678e-01 2.54796164e-01 5.57767678e-01] [2.45203836e-01 5.77676784e-02 4.42232322e-01] [7.45203836e-01 4.42232322e-01 5.57767678e-01] [9.42232322e-01 4.42232322e-01 7.54796164e-01] [4.42232322e-01 5.57767678e-01 7.45203836e-01] [7.54796164e-01 4.42232322e-01 9.42232322e-01] [2.54796164e-01 5.57767678e-01 5.57767678e-01] [9.42232322e-01 2.54796164e-01 9.42232322e-01] [4.42232322e-01 7.45203836e-01 5.57767678e-01] [3.07767678e-01 8.07767678e-01 4.95203836e-01] [8.07767678e-01 1.92232322e-01 4.79616405e-03] [8.07767678e-01 4.79616405e-03 1.92232322e-01] [3.07767678e-01 9.95203836e-01 3.07767678e-01] [9.95203836e-01 1.92232322e-01 1.92232322e-01] [4.95203836e-01 8.07767678e-01 3.07767678e-01] [8.07767678e-01 6.92232322e-01 5.04796164e-01] [9.95203836e-01 6.92232322e-01 6.92232322e-01] [8.07767678e-01 5.04796164e-01 6.92232322e-01] [4.42232322e-01 5.77676784e-02 2.45203836e-01] [4.42232322e-01 2.45203836e-01 5.77676784e-02] [2.54796164e-01 5.77676784e-02 5.77676784e-02] [9.42232322e-01 9.42232322e-01 2.54796164e-01] [7.54796164e-01 9.42232322e-01 4.42232322e-01] [9.42232322e-01 7.54796164e-01 4.42232322e-01] [3.07767678e-01 3.07767678e-01 9.95203836e-01] [3.07767678e-01 4.95203836e-01 8.07767678e-01] [4.95203836e-01 3.07767678e-01 8.07767678e-01]] cellpar = Cell([[14.605637586456954, 6.038714684413319e-33, -5.302517697024825e-34], [6.850268697866724e-33, 14.605637586456954, 7.605044261217669e-19], [4.302264435548661e-34, 7.605044261217648e-19, 14.605637586456954]]) forces = [[-2.88795530e-31 -2.62541391e-31 -7.50118261e-32] [-1.01265965e-31 1.80028383e-31 -1.05016557e-31] [-1.35021287e-31 -3.00047304e-32 -2.17534296e-31] [-4.50070957e-32 5.62588696e-31 -9.00141913e-32] [-1.27520104e-31 -4.50070957e-32 -9.00141913e-32] [ 4.50070957e-32 -1.31270696e-31 -1.23769513e-31] [-9.00141913e-32 1.35021287e-31 -8.25130087e-32] [ 1.65026017e-31 -2.32536661e-31 -7.50118261e-33] [-4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 4.31455754e-10] [-4.31455754e-10 4.31455754e-10 4.31455754e-10] [-4.31455754e-10 -4.31455754e-10 4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 4.31455754e-10] [-4.31455754e-10 4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [-4.31455754e-10 -4.31455754e-10 4.31455754e-10] [-4.31455754e-10 4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 4.31455754e-10] [-4.31455754e-10 4.31455754e-10 4.31455754e-10] [-4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 4.31455754e-10] [-4.31455754e-10 -4.31455754e-10 4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 4.31455754e-10] [-4.31455754e-10 4.31455754e-10 -4.31455754e-10] [-4.31455754e-10 -4.31455754e-10 4.31455754e-10] [-4.31455754e-10 4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 4.31455754e-10] [-4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [-4.31455754e-10 4.31455754e-10 4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [-4.31455754e-10 4.31455754e-10 4.31455754e-10] [-4.31455754e-10 -4.31455754e-10 -4.31455754e-10] [ 4.31455754e-10 4.31455754e-10 4.31455754e-10] [ 2.24577452e-09 2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 2.24577452e-09 9.42286511e-09] [ 2.24577452e-09 -2.24577452e-09 9.42286511e-09] [-9.42286511e-09 2.24577452e-09 2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 -2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 -9.42286511e-09 2.24577452e-09] [-2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [ 2.24577452e-09 9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 9.42286511e-09 2.24577452e-09] [ 2.24577452e-09 2.24577452e-09 9.42286511e-09] [-2.24577452e-09 -2.24577452e-09 9.42286511e-09] [ 2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 2.24577452e-09 -9.42286511e-09] [ 2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 -9.42286511e-09 2.24577452e-09] [-2.24577452e-09 9.42286511e-09 -2.24577452e-09] [ 2.24577452e-09 9.42286511e-09 2.24577452e-09] [-9.42286511e-09 2.24577452e-09 -2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 2.24577452e-09 9.42286511e-09] [ 2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 2.24577452e-09 -9.42286511e-09] [ 9.42286511e-09 2.24577452e-09 2.24577452e-09] [-9.42286511e-09 2.24577452e-09 -2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 2.24577452e-09 9.42286511e-09 2.24577452e-09] [-2.24577452e-09 -9.42286511e-09 2.24577452e-09] [ 2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 2.24577452e-09 9.42286511e-09] [ 2.24577452e-09 -2.24577452e-09 9.42286511e-09] [-2.24577452e-09 9.42286511e-09 2.24577452e-09] [ 2.24577452e-09 9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 2.24577452e-09 -2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 2.24577452e-09 9.42286511e-09] [-9.42286511e-09 2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 -9.42286511e-09 2.24577452e-09] [-2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 9.42286511e-09 2.24577452e-09] [ 2.24577452e-09 2.24577452e-09 9.42286511e-09] [-2.24577452e-09 -2.24577452e-09 9.42286511e-09] [ 2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [ 2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 9.42286511e-09 -2.24577452e-09] [ 2.24577452e-09 9.42286511e-09 2.24577452e-09] [-9.42286511e-09 2.24577452e-09 -2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 2.24577452e-09 9.42286511e-09] [ 2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [-9.42286511e-09 2.24577452e-09 -2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 2.24577452e-09 9.42286511e-09 2.24577452e-09] [ 2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 -2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 2.24577452e-09 9.42286511e-09] [-2.24577452e-09 9.42286511e-09 2.24577452e-09] [-2.24577452e-09 -9.42286511e-09 -2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 2.24577452e-09 -9.42286511e-09] [ 2.24577452e-09 -2.24577452e-09 9.42286511e-09] [-9.42286511e-09 2.24577452e-09 2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 -9.42286511e-09 2.24577452e-09] [ 2.24577452e-09 9.42286511e-09 -2.24577452e-09] [-2.24577452e-09 -2.24577452e-09 9.42286511e-09] [-2.24577452e-09 2.24577452e-09 -9.42286511e-09] [-2.24577452e-09 -9.42286511e-09 2.24577452e-09] [-2.24577452e-09 9.42286511e-09 -2.24577452e-09] [ 9.42286511e-09 2.24577452e-09 2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 -2.24577452e-09] [-2.24577452e-09 2.24577452e-09 -9.42286511e-09] [ 9.42286511e-09 2.24577452e-09 2.24577452e-09] [-2.24577452e-09 -9.42286511e-09 2.24577452e-09] [ 2.24577452e-09 -2.24577452e-09 9.42286511e-09] [ 2.24577452e-09 9.42286511e-09 -2.24577452e-09] [-9.42286511e-09 -2.24577452e-09 -2.24577452e-09] [ 2.24577452e-09 2.24577452e-09 -9.42286511e-09] [-9.42286511e-09 2.24577452e-09 2.24577452e-09] [ 2.24577452e-09 -9.42286511e-09 2.24577452e-09] [-2.24577452e-09 -2.24577452e-09 9.42286511e-09] [-2.24577452e-09 9.42286511e-09 -2.24577452e-09] [ 9.42286511e-09 -2.24577452e-09 -2.24577452e-09]] stress = [ 1.30181720e-10 1.30181720e-10 1.30181720e-10 -5.08997392e-28 3.85201669e-35 -1.19200895e-53] energy per atom = -4.1467643473040985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0