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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 ==== 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 17:41:19 -107.926862 1.2159 BFGS: 1 17:41:20 -108.049165 1.2172 BFGS: 2 17:41:20 -108.346496 1.2057 BFGS: 3 17:41:21 -108.583395 1.1820 BFGS: 4 17:41:21 -108.774542 1.1504 BFGS: 5 17:41:21 -108.932021 1.1130 BFGS: 6 17:41:22 -109.065911 1.0711 BFGS: 7 17:41:22 -109.184836 1.0274 BFGS: 8 17:41:22 -109.296081 0.9849 BFGS: 9 17:41:23 -109.403964 0.9433 BFGS: 10 17:41:23 -109.510646 0.9027 BFGS: 11 17:41:23 -109.617087 0.8633 BFGS: 12 17:41:23 -109.723543 0.8253 BFGS: 13 17:41:24 -109.829785 0.7999 BFGS: 14 17:41:24 -109.935320 0.7840 BFGS: 15 17:41:24 -110.039550 0.7593 BFGS: 16 17:41:24 -110.141837 0.7273 BFGS: 17 17:41:25 -110.241545 0.6893 BFGS: 18 17:41:25 -110.338108 0.6461 BFGS: 19 17:41:25 -110.430976 0.5987 BFGS: 20 17:41:25 -110.519655 0.5480 BFGS: 21 17:41:26 -110.603778 0.4964 BFGS: 22 17:41:26 -110.683149 0.4496 BFGS: 23 17:41:26 -110.757598 0.4105 BFGS: 24 17:41:26 -110.826937 0.3713 BFGS: 25 17:41:26 -110.890945 0.3401 BFGS: 26 17:41:27 -110.949342 0.3227 BFGS: 27 17:41:27 -111.001808 0.3033 BFGS: 28 17:41:27 -111.047922 0.2796 BFGS: 29 17:41:27 -111.086820 0.2483 BFGS: 30 17:41:28 -111.117278 0.2070 BFGS: 31 17:41:28 -111.137659 0.1510 BFGS: 32 17:41:28 -111.145554 0.1034 BFGS: 33 17:41:28 -111.149071 0.1014 BFGS: 34 17:41:29 -111.158861 0.0810 BFGS: 35 17:41:29 -111.161101 0.0701 BFGS: 36 17:41:29 -111.163138 0.0823 BFGS: 37 17:41:29 -111.165750 0.0851 BFGS: 38 17:41:30 -111.169438 0.0809 BFGS: 39 17:41:30 -111.172750 0.1183 BFGS: 40 17:41:30 -111.175417 0.1187 BFGS: 41 17:41:30 -111.177658 0.0920 BFGS: 42 17:41:31 -111.179820 0.0686 BFGS: 43 17:41:31 -111.181284 0.0563 BFGS: 44 17:41:31 -111.181894 0.0443 BFGS: 45 17:41:31 -111.182183 0.0381 BFGS: 46 17:41:31 -111.182433 0.0352 BFGS: 47 17:41:32 -111.182638 0.0357 BFGS: 48 17:41:32 -111.182783 0.0376 BFGS: 49 17:41:32 -111.182911 0.0390 BFGS: 50 17:41:32 -111.183087 0.0387 BFGS: 51 17:41:33 -111.183354 0.0348 BFGS: 52 17:41:33 -111.183709 0.0264 BFGS: 53 17:41:33 -111.184068 0.0313 BFGS: 54 17:41:33 -111.184327 0.0233 BFGS: 55 17:41:34 -111.184476 0.0137 BFGS: 56 17:41:34 -111.184554 0.0129 BFGS: 57 17:41:34 -111.184606 0.0108 BFGS: 58 17:41:34 -111.184653 0.0082 BFGS: 59 17:41:35 -111.184686 0.0046 BFGS: 60 17:41:35 -111.184698 0.0012 BFGS: 61 17:41:35 -111.184700 0.0003 BFGS: 62 17:41:35 -111.184700 0.0001 BFGS: 63 17:41:35 -111.184700 0.0000 BFGS: 64 17:41:36 -111.184700 0.0000 BFGS: 65 17:41:36 -111.184700 0.0000 BFGS: 66 17:41:36 -111.184700 0.0000 BFGS: 67 17:41:36 -111.184700 0.0000 BFGS: 68 17:41:37 -111.184700 0.0000 BFGS: 69 17:41:37 -111.184700 0.0000 BFGS: 70 17:41:37 -111.184700 0.0000 Minimization converged after 70 steps. Maximum force component: 2.3451539781235365e-09 eV/Angstrom Maximum stress component: 4.8196875639035227e-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 = [[4.02976390e-01 4.02976390e-01 6.35489887e-33] [5.97023610e-01 5.97023610e-01 0.00000000e+00] [9.70236105e-02 9.02976390e-01 5.00000000e-01] [9.02976390e-01 9.70236105e-02 5.00000000e-01] [4.69045551e-01 1.32790762e-01 8.52894322e-33] [5.30954449e-01 8.67209238e-01 0.00000000e+00] [3.67209238e-01 9.69045551e-01 5.00000000e-01] [6.32790762e-01 3.09544486e-02 5.00000000e-01] [3.09544486e-02 6.32790762e-01 5.00000000e-01] [9.69045551e-01 3.67209238e-01 5.00000000e-01] [1.32790762e-01 4.69045551e-01 0.00000000e+00] [8.67209238e-01 5.30954449e-01 1.00340509e-32] [7.50577721e-01 5.62300088e-02 0.00000000e+00] [2.49422279e-01 9.43769991e-01 1.00340509e-33] [4.43769991e-01 2.50577721e-01 5.00000000e-01] [5.56230009e-01 7.49422279e-01 5.00000000e-01] [7.49422279e-01 5.56230009e-01 5.00000000e-01] [2.50577721e-01 4.43769991e-01 5.00000000e-01] [5.62300088e-02 7.50577721e-01 5.01702543e-33] [9.43769991e-01 2.49422279e-01 0.00000000e+00] [1.88658100e-01 1.88658100e-01 2.51739382e-01] [8.11341900e-01 8.11341900e-01 2.51739382e-01] [3.11341900e-01 6.88658100e-01 7.51739382e-01] [6.88658100e-01 3.11341900e-01 7.51739382e-01] [3.11341900e-01 6.88658100e-01 2.48260618e-01] [6.88658100e-01 3.11341900e-01 2.48260618e-01] [1.88658100e-01 1.88658100e-01 7.48260618e-01] [8.11341900e-01 8.11341900e-01 7.48260618e-01]] cellpar = Cell([[8.601912354443979, 1.1605130062047516e-35, -2.484468405924749e-31], [8.216567343855219e-37, 8.601912354443979, 1.304051732138982e-17], [3.0066926049928697e-32, 6.7024903833414255e-18, 4.606546184715503]]) forces = [[-4.99853472e-11 -4.99853472e-11 -7.57495021e-29] [ 4.99853472e-11 4.99853472e-11 7.57778921e-29] [ 4.99853472e-11 -4.99853472e-11 -7.57778921e-29] [-4.99853472e-11 4.99853472e-11 7.57636971e-29] [ 1.04474989e-10 2.34515398e-09 3.55524420e-27] [-1.04474989e-10 -2.34515398e-09 -3.55525839e-27] [-2.34515398e-09 1.04474989e-10 1.58384304e-28] [ 2.34515398e-09 -1.04474989e-10 -1.58412694e-28] [-1.04474989e-10 2.34515398e-09 3.55525839e-27] [ 1.04474989e-10 -2.34515398e-09 -3.55525839e-27] [ 2.34515398e-09 1.04474989e-10 1.58412694e-28] [-2.34515398e-09 -1.04474989e-10 -1.58412694e-28] [ 1.98768058e-12 1.02305081e-10 1.55094720e-28] [-1.98768058e-12 -1.02305081e-10 -1.55037940e-28] [-1.02305081e-10 1.98768058e-12 3.04171800e-30] [ 1.02305081e-10 -1.98768058e-12 -3.01332797e-30] [-1.98768058e-12 1.02305081e-10 1.55066330e-28] [ 1.98768058e-12 -1.02305081e-10 -1.55094720e-28] [ 1.02305081e-10 1.98768058e-12 3.01332797e-30] [-1.02305081e-10 -1.98768058e-12 -3.01332797e-30] [-1.27231072e-10 -1.27231072e-10 1.68320679e-09] [ 1.27231072e-10 1.27231072e-10 1.68320679e-09] [ 1.27231072e-10 -1.27231072e-10 1.68320679e-09] [-1.27231072e-10 1.27231072e-10 1.68320679e-09] [ 1.27231072e-10 -1.27231072e-10 -1.68320679e-09] [-1.27231072e-10 1.27231072e-10 -1.68320679e-09] [-1.27231072e-10 -1.27231072e-10 -1.68320679e-09] [ 1.27231072e-10 1.27231072e-10 -1.68320679e-09]] stress = [-4.81968756e-11 -4.81968756e-11 -1.11402521e-11 5.00256610e-27 -1.10816617e-33 2.15142222e-49] energy per atom = -3.9708821342683573 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0