element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:55:58 -114.205463 1.851766 BFGS: 1 17:55:58 -114.391261 1.809752 BFGS: 2 17:55:58 -114.698269 1.719354 BFGS: 3 17:55:58 -114.960344 1.620085 BFGS: 4 17:55:58 -115.187342 1.518437 BFGS: 5 17:55:59 -115.388845 1.418803 BFGS: 6 17:55:59 -115.572505 1.323470 BFGS: 7 17:55:59 -115.746549 1.270167 BFGS: 8 17:56:00 -115.913543 1.223712 BFGS: 9 17:56:00 -116.073169 1.176809 BFGS: 10 17:56:00 -116.225763 1.129481 BFGS: 11 17:56:00 -116.371534 1.081731 BFGS: 12 17:56:00 -116.510593 1.033546 BFGS: 13 17:56:00 -116.642976 0.984905 BFGS: 14 17:56:01 -116.768661 0.935775 BFGS: 15 17:56:01 -116.887585 0.886121 BFGS: 16 17:56:01 -116.999650 0.835903 BFGS: 17 17:56:01 -117.104739 0.785080 BFGS: 18 17:56:01 -117.202718 0.733610 BFGS: 19 17:56:01 -117.293447 0.681454 BFGS: 20 17:56:01 -117.376782 0.628575 BFGS: 21 17:56:01 -117.452581 0.574937 BFGS: 22 17:56:01 -117.520709 0.520510 BFGS: 23 17:56:01 -117.581041 0.465271 BFGS: 24 17:56:01 -117.633470 0.409202 BFGS: 25 17:56:01 -117.677913 0.352297 BFGS: 26 17:56:01 -117.714325 0.294567 BFGS: 27 17:56:02 -117.742727 0.236049 BFGS: 28 17:56:02 -117.763262 0.176833 BFGS: 29 17:56:02 -117.776358 0.117140 BFGS: 30 17:56:02 -117.783379 0.093459 BFGS: 31 17:56:02 -117.787386 0.103808 BFGS: 32 17:56:02 -117.806551 0.137630 BFGS: 33 17:56:02 -117.824502 0.132447 BFGS: 34 17:56:02 -117.839443 0.119655 BFGS: 35 17:56:02 -117.845802 0.106583 BFGS: 36 17:56:02 -117.850778 0.105731 BFGS: 37 17:56:02 -117.856544 0.082715 BFGS: 38 17:56:02 -117.861150 0.050321 BFGS: 39 17:56:02 -117.862949 0.039863 BFGS: 40 17:56:03 -117.863348 0.049656 BFGS: 41 17:56:03 -117.863509 0.051985 BFGS: 42 17:56:03 -117.863703 0.051010 BFGS: 43 17:56:04 -117.863871 0.046585 BFGS: 44 17:56:04 -117.864030 0.040351 BFGS: 45 17:56:04 -117.864243 0.032363 BFGS: 46 17:56:04 -117.864604 0.020965 BFGS: 47 17:56:04 -117.865082 0.018773 BFGS: 48 17:56:04 -117.865459 0.019419 BFGS: 49 17:56:04 -117.865618 0.015286 BFGS: 50 17:56:04 -117.865682 0.010184 BFGS: 51 17:56:04 -117.865736 0.006443 BFGS: 52 17:56:04 -117.865784 0.004670 BFGS: 53 17:56:04 -117.865806 0.004108 BFGS: 54 17:56:04 -117.865811 0.002373 BFGS: 55 17:56:04 -117.865813 0.001515 BFGS: 56 17:56:04 -117.865814 0.000848 BFGS: 57 17:56:05 -117.865815 0.000661 BFGS: 58 17:56:05 -117.865815 0.000446 BFGS: 59 17:56:05 -117.865815 0.000306 BFGS: 60 17:56:05 -117.865815 0.000193 BFGS: 61 17:56:05 -117.865815 0.000108 BFGS: 62 17:56:05 -117.865815 0.000065 BFGS: 63 17:56:05 -117.865815 0.000031 BFGS: 64 17:56:05 -117.865815 0.000010 BFGS: 65 17:56:05 -117.865815 0.000002 BFGS: 66 17:56:05 -117.865815 0.000000 BFGS: 67 17:56:05 -117.865815 0.000000 BFGS: 68 17:56:05 -117.865815 0.000000 Minimization converged after 68 steps. Maximum force component: 2.7831344416584525e-09 eV/Angstrom Maximum stress component: 8.823997331381864e-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', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.00268770e-01 4.00268770e-01 0.00000000e+00] [5.99731230e-01 5.99731230e-01 0.00000000e+00] [9.97312299e-02 9.00268770e-01 5.00000000e-01] [9.00268770e-01 9.97312299e-02 5.00000000e-01] [4.71203479e-01 1.33091163e-01 2.83226422e-33] [5.28796521e-01 8.66908837e-01 3.99849066e-33] [3.66908837e-01 9.71203479e-01 5.00000000e-01] [6.33091163e-01 2.87965205e-02 5.00000000e-01] [2.87965205e-02 6.33091163e-01 5.00000000e-01] [9.71203479e-01 3.66908837e-01 5.00000000e-01] [1.33091163e-01 4.71203479e-01 0.00000000e+00] [8.66908837e-01 5.28796521e-01 6.66415110e-34] [7.52580828e-01 5.25947058e-02 1.41613211e-33] [2.47419172e-01 9.47405294e-01 0.00000000e+00] [4.47405294e-01 2.52580828e-01 5.00000000e-01] [5.52594706e-01 7.47419172e-01 5.00000000e-01] [7.47419172e-01 5.52594706e-01 5.00000000e-01] [2.52580828e-01 4.47405294e-01 5.00000000e-01] [5.25947058e-02 7.52580828e-01 0.00000000e+00] [9.47405294e-01 2.47419172e-01 0.00000000e+00] [1.95411664e-01 1.95411664e-01 2.53093015e-01] [8.04588336e-01 8.04588336e-01 2.53093015e-01] [3.04588336e-01 6.95411664e-01 7.53093015e-01] [6.95411664e-01 3.04588336e-01 7.53093015e-01] [3.04588336e-01 6.95411664e-01 2.46906985e-01] [6.95411664e-01 3.04588336e-01 2.46906985e-01] [1.95411664e-01 1.95411664e-01 7.46906985e-01] [8.04588336e-01 8.04588336e-01 7.46906985e-01]] cellpar = Cell([[8.614267782497297, 3.435956717563262e-36, 6.125729262532897e-32], [2.8357658929590154e-37, 8.614267782497295, -4.489645380857925e-17], [7.511987716975018e-32, -2.3547128790038325e-17, 4.623976655915693]]) forces = [[-1.00315975e-09 -1.00315975e-09 5.22833937e-27] [ 1.00315975e-09 1.00315975e-09 -5.22833937e-27] [ 1.00315975e-09 -1.00315975e-09 5.22833937e-27] [-1.00315975e-09 1.00315975e-09 -5.22828237e-27] [ 8.63589009e-11 3.54343499e-11 -1.84679266e-28] [-8.63589009e-11 -3.54343499e-11 1.84736261e-28] [-3.54343499e-11 8.63589009e-11 -4.50091465e-28] [ 3.54343499e-11 -8.63589009e-11 4.50091465e-28] [-8.63589009e-11 3.54343499e-11 -1.84736261e-28] [ 8.63589009e-11 -3.54343499e-11 1.84679266e-28] [ 3.54343499e-11 8.63589009e-11 -4.50091465e-28] [-3.54343499e-11 -8.63589009e-11 4.50091465e-28] [ 8.22895641e-10 -9.18814400e-10 4.78879926e-27] [-8.22895641e-10 9.18814400e-10 -4.78874227e-27] [ 9.18814400e-10 8.22895641e-10 -4.28876906e-27] [-9.18814400e-10 -8.22895641e-10 4.28882606e-27] [-8.22895641e-10 -9.18814400e-10 4.78874227e-27] [ 8.22895641e-10 9.18814400e-10 -4.78874227e-27] [-9.18814400e-10 8.22895641e-10 -4.28882606e-27] [ 9.18814400e-10 -8.22895641e-10 4.28882606e-27] [-5.03601807e-10 -5.03601807e-10 -2.78313444e-09] [ 5.03601807e-10 5.03601807e-10 -2.78313444e-09] [ 5.03601807e-10 -5.03601807e-10 -2.78313444e-09] [-5.03601807e-10 5.03601807e-10 -2.78313444e-09] [ 5.03601807e-10 -5.03601807e-10 2.78313444e-09] [-5.03601807e-10 5.03601807e-10 2.78313444e-09] [-5.03601807e-10 -5.03601807e-10 2.78313444e-09] [ 5.03601807e-10 5.03601807e-10 2.78313444e-09]] stress = [-6.21846800e-11 -6.21846800e-11 -8.82399733e-11 6.22630739e-27 -4.95115407e-33 6.30561252e-49] energy per atom = -4.209493387453291 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0