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 15:21:34 -559.196127 1.062067 BFGS: 1 15:21:34 -560.688973 0.669358 BFGS: 2 15:21:34 -561.622312 0.437817 BFGS: 3 15:21:35 -561.747223 0.437231 BFGS: 4 15:21:36 -562.495323 0.371149 BFGS: 5 15:21:37 -563.064117 0.251537 BFGS: 6 15:21:39 -563.407879 0.220387 BFGS: 7 15:21:40 -563.484026 0.251844 BFGS: 8 15:21:41 -563.497685 0.246638 BFGS: 9 15:21:42 -563.521411 0.240639 BFGS: 10 15:21:43 -563.531917 0.241462 BFGS: 11 15:21:44 -563.541835 0.244520 BFGS: 12 15:21:45 -563.551270 0.246194 BFGS: 13 15:21:46 -563.570694 0.244492 BFGS: 14 15:21:47 -563.593029 0.238599 BFGS: 15 15:21:49 -563.617628 0.230615 BFGS: 16 15:21:50 -563.643860 0.221415 BFGS: 17 15:21:53 -563.671074 0.211394 BFGS: 18 15:21:56 -563.698709 0.200770 BFGS: 19 15:21:58 -563.726276 0.189680 BFGS: 20 15:22:01 -563.753343 0.178219 BFGS: 21 15:22:03 -563.779542 0.166461 BFGS: 22 15:22:06 -563.804565 0.154460 BFGS: 23 15:22:08 -563.828166 0.142261 BFGS: 24 15:22:12 -563.850148 0.129896 BFGS: 25 15:22:14 -563.870362 0.117389 BFGS: 26 15:22:17 -563.888691 0.104760 BFGS: 27 15:22:19 -563.905047 0.092022 BFGS: 28 15:22:20 -563.919361 0.079185 BFGS: 29 15:22:23 -563.931579 0.066258 BFGS: 30 15:22:25 -563.941659 0.053244 BFGS: 31 15:22:28 -563.949566 0.040148 BFGS: 32 15:22:30 -563.955268 0.026971 BFGS: 33 15:22:31 -563.958739 0.013711 BFGS: 34 15:22:33 -563.959950 0.000675 BFGS: 35 15:22:34 -563.959951 0.000227 BFGS: 36 15:22:37 -563.959951 0.000133 BFGS: 37 15:22:39 -563.959951 0.000004 BFGS: 38 15:22:40 -563.959951 0.000001 BFGS: 39 15:22:42 -563.959951 0.000000 BFGS: 40 15:22:43 -563.959951 0.000000 Minimization converged after 40 steps. Maximum force component: 9.42285718560661e-09 eV/Angstrom Maximum stress component: 1.3018155454692804e-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 = [[0.00000000e+00 3.40247603e-33 4.13810362e-33] [5.84198744e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.65042807e-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] [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([[14.60563758645695, 3.4419825664987203e-32, -3.40476402566317e-35], [-1.4094003315104799e-33, 14.60563758645695, -2.824096441687746e-19], [-4.065094602777e-34, -2.8240964416877468e-19, 14.60563758645695]]) forces = [[-2.28551658e-32 3.93812087e-32 -2.70042574e-31] [ 1.10642443e-31 -9.00141913e-32 3.00047304e-32] [-3.88099436e-65 4.80075687e-31 -2.70042574e-31] [-1.50023652e-31 -2.99109657e-31 -2.41913139e-31] [ 1.57524835e-31 4.27567409e-31 9.93906696e-32] [-2.40037843e-31 -4.76325096e-31 -1.65026017e-31] [ 1.57524835e-31 1.95968396e-31 1.85185446e-32] [-1.20018922e-31 -2.23160183e-31 8.25130087e-32] [-4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 4.31463882e-10] [-4.31463882e-10 4.31463882e-10 4.31463882e-10] [-4.31463882e-10 -4.31463882e-10 4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 4.31463882e-10] [-4.31463882e-10 4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [-4.31463882e-10 -4.31463882e-10 4.31463882e-10] [-4.31463882e-10 4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 4.31463882e-10] [-4.31463882e-10 4.31463882e-10 4.31463882e-10] [-4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 4.31463882e-10] [-4.31463882e-10 -4.31463882e-10 4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 4.31463882e-10] [-4.31463882e-10 4.31463882e-10 -4.31463882e-10] [-4.31463882e-10 -4.31463882e-10 4.31463882e-10] [-4.31463882e-10 4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 4.31463882e-10] [-4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [-4.31463882e-10 4.31463882e-10 4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [-4.31463882e-10 4.31463882e-10 4.31463882e-10] [-4.31463882e-10 -4.31463882e-10 -4.31463882e-10] [ 4.31463882e-10 4.31463882e-10 4.31463882e-10] [ 2.24575554e-09 2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 2.24575554e-09 9.42285719e-09] [ 2.24575554e-09 -2.24575554e-09 9.42285719e-09] [-9.42285719e-09 2.24575554e-09 2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 -2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 -9.42285719e-09 2.24575554e-09] [-2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [ 2.24575554e-09 9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 9.42285719e-09 2.24575554e-09] [ 2.24575554e-09 2.24575554e-09 9.42285719e-09] [-2.24575554e-09 -2.24575554e-09 9.42285719e-09] [ 2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 2.24575554e-09 -9.42285719e-09] [ 2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 -9.42285719e-09 2.24575554e-09] [-2.24575554e-09 9.42285719e-09 -2.24575554e-09] [ 2.24575554e-09 9.42285719e-09 2.24575554e-09] [-9.42285719e-09 2.24575554e-09 -2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 2.24575554e-09 9.42285719e-09] [ 2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 2.24575554e-09 -9.42285719e-09] [ 9.42285719e-09 2.24575554e-09 2.24575554e-09] [-9.42285719e-09 2.24575554e-09 -2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 2.24575554e-09 9.42285719e-09 2.24575554e-09] [-2.24575554e-09 -9.42285719e-09 2.24575554e-09] [ 2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 2.24575554e-09 9.42285719e-09] [ 2.24575554e-09 -2.24575554e-09 9.42285719e-09] [-2.24575554e-09 9.42285719e-09 2.24575554e-09] [ 2.24575554e-09 9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 2.24575554e-09 -2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 2.24575554e-09 9.42285719e-09] [-9.42285719e-09 2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 -9.42285719e-09 2.24575554e-09] [-2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 9.42285719e-09 2.24575554e-09] [ 2.24575554e-09 2.24575554e-09 9.42285719e-09] [-2.24575554e-09 -2.24575554e-09 9.42285719e-09] [ 2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [ 2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 9.42285719e-09 -2.24575554e-09] [ 2.24575554e-09 9.42285719e-09 2.24575554e-09] [-9.42285719e-09 2.24575554e-09 -2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 2.24575554e-09 9.42285719e-09] [ 2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [-9.42285719e-09 2.24575554e-09 -2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 2.24575554e-09 9.42285719e-09 2.24575554e-09] [ 2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 -2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 2.24575554e-09 9.42285719e-09] [-2.24575554e-09 9.42285719e-09 2.24575554e-09] [-2.24575554e-09 -9.42285719e-09 -2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 2.24575554e-09 -9.42285719e-09] [ 2.24575554e-09 -2.24575554e-09 9.42285719e-09] [-9.42285719e-09 2.24575554e-09 2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 -9.42285719e-09 2.24575554e-09] [ 2.24575554e-09 9.42285719e-09 -2.24575554e-09] [-2.24575554e-09 -2.24575554e-09 9.42285719e-09] [-2.24575554e-09 2.24575554e-09 -9.42285719e-09] [-2.24575554e-09 -9.42285719e-09 2.24575554e-09] [-2.24575554e-09 9.42285719e-09 -2.24575554e-09] [ 9.42285719e-09 2.24575554e-09 2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 -2.24575554e-09] [-2.24575554e-09 2.24575554e-09 -9.42285719e-09] [ 9.42285719e-09 2.24575554e-09 2.24575554e-09] [-2.24575554e-09 -9.42285719e-09 2.24575554e-09] [ 2.24575554e-09 -2.24575554e-09 9.42285719e-09] [ 2.24575554e-09 9.42285719e-09 -2.24575554e-09] [-9.42285719e-09 -2.24575554e-09 -2.24575554e-09] [ 2.24575554e-09 2.24575554e-09 -9.42285719e-09] [-9.42285719e-09 2.24575554e-09 2.24575554e-09] [ 2.24575554e-09 -9.42285719e-09 2.24575554e-09] [-2.24575554e-09 -2.24575554e-09 9.42285719e-09] [-2.24575554e-09 9.42285719e-09 -2.24575554e-09] [ 9.42285719e-09 -2.24575554e-09 -2.24575554e-09]] stress = [ 1.30181555e-10 1.30181555e-10 1.30181555e-10 -1.28185101e-28 -1.92815171e-60 -2.43952421e-60] energy per atom = -4.146764347304099 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0