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 15:06:20 -107.926862 1.215868 BFGS: 1 15:06:23 -108.049165 1.217204 BFGS: 2 15:06:27 -108.346496 1.205714 BFGS: 3 15:06:31 -108.583395 1.181986 BFGS: 4 15:06:35 -108.774542 1.150410 BFGS: 5 15:06:39 -108.932021 1.112963 BFGS: 6 15:06:45 -109.065911 1.071092 BFGS: 7 15:06:49 -109.184836 1.027434 BFGS: 8 15:06:53 -109.296081 0.984865 BFGS: 9 15:06:56 -109.403964 0.943312 BFGS: 10 15:06:59 -109.510646 0.902721 BFGS: 11 15:07:01 -109.617087 0.863307 BFGS: 12 15:07:03 -109.723543 0.825256 BFGS: 13 15:07:05 -109.829785 0.799940 BFGS: 14 15:07:07 -109.935320 0.784000 BFGS: 15 15:07:09 -110.039550 0.759305 BFGS: 16 15:07:11 -110.141837 0.727310 BFGS: 17 15:07:13 -110.241545 0.689250 BFGS: 18 15:07:15 -110.338108 0.646116 BFGS: 19 15:07:17 -110.430976 0.598717 BFGS: 20 15:07:20 -110.519655 0.547987 BFGS: 21 15:07:24 -110.603778 0.496407 BFGS: 22 15:07:27 -110.683149 0.449572 BFGS: 23 15:07:30 -110.757598 0.410550 BFGS: 24 15:07:32 -110.826937 0.371299 BFGS: 25 15:07:34 -110.890945 0.340059 BFGS: 26 15:07:36 -110.949342 0.322706 BFGS: 27 15:07:38 -111.001808 0.303277 BFGS: 28 15:07:40 -111.047922 0.279598 BFGS: 29 15:07:42 -111.086820 0.248333 BFGS: 30 15:07:44 -111.117278 0.207042 BFGS: 31 15:07:46 -111.137659 0.150963 BFGS: 32 15:07:48 -111.145554 0.103364 BFGS: 33 15:07:49 -111.149071 0.101437 BFGS: 34 15:07:51 -111.158861 0.080981 BFGS: 35 15:07:52 -111.161101 0.070115 BFGS: 36 15:07:54 -111.163138 0.082270 BFGS: 37 15:07:56 -111.165750 0.085130 BFGS: 38 15:07:58 -111.169438 0.080862 BFGS: 39 15:07:59 -111.172750 0.118341 BFGS: 40 15:08:01 -111.175417 0.118741 BFGS: 41 15:08:03 -111.177658 0.091982 BFGS: 42 15:08:05 -111.179820 0.068610 BFGS: 43 15:08:07 -111.181284 0.056294 BFGS: 44 15:08:09 -111.181894 0.044317 BFGS: 45 15:08:12 -111.182183 0.038106 BFGS: 46 15:08:14 -111.182433 0.035237 BFGS: 47 15:08:16 -111.182638 0.035672 BFGS: 48 15:08:18 -111.182783 0.037635 BFGS: 49 15:08:20 -111.182911 0.039004 BFGS: 50 15:08:22 -111.183087 0.038663 BFGS: 51 15:08:24 -111.183354 0.034803 BFGS: 52 15:08:27 -111.183709 0.026446 BFGS: 53 15:08:28 -111.184068 0.031346 BFGS: 54 15:08:31 -111.184327 0.023255 BFGS: 55 15:08:33 -111.184476 0.013672 BFGS: 56 15:08:35 -111.184554 0.012921 BFGS: 57 15:08:37 -111.184606 0.010827 BFGS: 58 15:08:39 -111.184653 0.008238 BFGS: 59 15:08:41 -111.184686 0.004642 BFGS: 60 15:08:43 -111.184698 0.001233 BFGS: 61 15:08:45 -111.184700 0.000344 BFGS: 62 15:08:47 -111.184700 0.000086 BFGS: 63 15:08:49 -111.184700 0.000047 BFGS: 64 15:08:51 -111.184700 0.000032 BFGS: 65 15:08:53 -111.184700 0.000024 BFGS: 66 15:08:56 -111.184700 0.000013 BFGS: 67 15:08:57 -111.184700 0.000003 BFGS: 68 15:08:59 -111.184700 0.000000 BFGS: 69 15:09:01 -111.184700 0.000000 BFGS: 70 15:09:03 -111.184700 0.000000 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