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 16:54:08 -107.926862 1.215868 BFGS: 1 16:54:08 -108.049165 1.217204 BFGS: 2 16:54:09 -108.346496 1.205714 BFGS: 3 16:54:09 -108.583395 1.181986 BFGS: 4 16:54:10 -108.774542 1.150410 BFGS: 5 16:54:10 -108.932021 1.112963 BFGS: 6 16:54:11 -109.065911 1.071092 BFGS: 7 16:54:12 -109.184836 1.027434 BFGS: 8 16:54:13 -109.296081 0.984865 BFGS: 9 16:54:13 -109.403964 0.943312 BFGS: 10 16:54:14 -109.510646 0.902721 BFGS: 11 16:54:14 -109.617087 0.863307 BFGS: 12 16:54:15 -109.723543 0.825256 BFGS: 13 16:54:15 -109.829785 0.799940 BFGS: 14 16:54:16 -109.935320 0.784000 BFGS: 15 16:54:16 -110.039550 0.759305 BFGS: 16 16:54:17 -110.141837 0.727310 BFGS: 17 16:54:17 -110.241545 0.689250 BFGS: 18 16:54:18 -110.338108 0.646116 BFGS: 19 16:54:18 -110.430976 0.598717 BFGS: 20 16:54:19 -110.519655 0.547987 BFGS: 21 16:54:19 -110.603778 0.496407 BFGS: 22 16:54:20 -110.683149 0.449572 BFGS: 23 16:54:20 -110.757598 0.410550 BFGS: 24 16:54:21 -110.826937 0.371299 BFGS: 25 16:54:21 -110.890945 0.340059 BFGS: 26 16:54:22 -110.949342 0.322706 BFGS: 27 16:54:22 -111.001808 0.303277 BFGS: 28 16:54:23 -111.047922 0.279598 BFGS: 29 16:54:24 -111.086820 0.248333 BFGS: 30 16:54:24 -111.117278 0.207042 BFGS: 31 16:54:25 -111.137659 0.150963 BFGS: 32 16:54:25 -111.145554 0.103364 BFGS: 33 16:54:26 -111.149071 0.101437 BFGS: 34 16:54:27 -111.158861 0.080981 BFGS: 35 16:54:27 -111.161101 0.070115 BFGS: 36 16:54:27 -111.163138 0.082270 BFGS: 37 16:54:28 -111.165750 0.085130 BFGS: 38 16:54:29 -111.169438 0.080862 BFGS: 39 16:54:29 -111.172750 0.118341 BFGS: 40 16:54:29 -111.175417 0.118741 BFGS: 41 16:54:30 -111.177658 0.091982 BFGS: 42 16:54:30 -111.179820 0.068610 BFGS: 43 16:54:31 -111.181284 0.056294 BFGS: 44 16:54:31 -111.181894 0.044317 BFGS: 45 16:54:32 -111.182183 0.038106 BFGS: 46 16:54:32 -111.182433 0.035237 BFGS: 47 16:54:33 -111.182638 0.035672 BFGS: 48 16:54:33 -111.182783 0.037635 BFGS: 49 16:54:34 -111.182911 0.039004 BFGS: 50 16:54:34 -111.183087 0.038663 BFGS: 51 16:54:35 -111.183354 0.034803 BFGS: 52 16:54:35 -111.183709 0.026446 BFGS: 53 16:54:36 -111.184068 0.031346 BFGS: 54 16:54:36 -111.184327 0.023255 BFGS: 55 16:54:37 -111.184476 0.013672 BFGS: 56 16:54:37 -111.184554 0.012921 BFGS: 57 16:54:37 -111.184606 0.010827 BFGS: 58 16:54:38 -111.184653 0.008238 BFGS: 59 16:54:38 -111.184686 0.004642 BFGS: 60 16:54:39 -111.184698 0.001233 BFGS: 61 16:54:39 -111.184700 0.000344 BFGS: 62 16:54:40 -111.184700 0.000086 BFGS: 63 16:54:40 -111.184700 0.000047 BFGS: 64 16:54:41 -111.184700 0.000032 BFGS: 65 16:54:41 -111.184700 0.000024 BFGS: 66 16:54:42 -111.184700 0.000013 BFGS: 67 16:54:42 -111.184700 0.000003 BFGS: 68 16:54:43 -111.184700 0.000000 BFGS: 69 16:54:43 -111.184700 0.000000 BFGS: 70 16:54:44 -111.184700 0.000000 Minimization converged after 70 steps. Maximum force component: 2.3451586213676247e-09 eV/Angstrom Maximum stress component: 4.819796924631867e-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 0.00000000e+00] [5.97023610e-01 5.97023610e-01 1.23753294e-32] [9.70236105e-02 9.02976390e-01 5.00000000e-01] [9.02976390e-01 9.70236105e-02 5.00000000e-01] [4.69045551e-01 1.32790762e-01 0.00000000e+00] [5.30954449e-01 8.67209238e-01 1.27097977e-32] [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 1.23753294e-32] [8.67209238e-01 5.30954449e-01 0.00000000e+00] [7.50577721e-01 5.62300088e-02 0.00000000e+00] [2.49422279e-01 9.43769991e-01 7.69277232e-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 1.67234181e-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([[8.601912354443977, -7.805448297302872e-36, -1.0678877739060785e-32], [-4.29961988264731e-36, 8.601912354443972, 1.2672785997691904e-17], [1.5445411178021513e-31, 6.543878515859945e-18, 4.606546184715501]]) forces = [[-4.99928522e-11 -4.99928522e-11 -7.36520778e-29] [ 4.99928522e-11 4.99928522e-11 7.36520778e-29] [ 4.99928522e-11 -4.99928522e-11 -7.36520778e-29] [-4.99928522e-11 4.99928522e-11 7.36520778e-29] [ 1.04474760e-10 2.34515862e-09 3.45501002e-27] [-1.04474760e-10 -2.34515862e-09 -3.45498163e-27] [-2.34515862e-09 1.04474760e-10 1.53889276e-28] [ 2.34515862e-09 -1.04474760e-10 -1.53946056e-28] [-1.04474760e-10 2.34515862e-09 3.45498163e-27] [ 1.04474760e-10 -2.34515862e-09 -3.45501002e-27] [ 2.34515862e-09 1.04474760e-10 1.53931861e-28] [-2.34515862e-09 -1.04474760e-10 -1.53889276e-28] [ 1.99139671e-12 1.02323323e-10 1.50719667e-28] [-1.99139671e-12 -1.02323323e-10 -1.50790642e-28] [-1.02323323e-10 1.99139671e-12 2.93382952e-30] [ 1.02323323e-10 -1.99139671e-12 -2.87704945e-30] [-1.99139671e-12 1.02323323e-10 1.50776447e-28] [ 1.99139671e-12 -1.02323323e-10 -1.50691277e-28] [ 1.02323323e-10 1.99139671e-12 2.89124447e-30] [-1.02323323e-10 -1.99139671e-12 -2.93382952e-30] [-1.27223143e-10 -1.27223143e-10 1.68320998e-09] [ 1.27223143e-10 1.27223143e-10 1.68320998e-09] [ 1.27223143e-10 -1.27223143e-10 1.68320998e-09] [-1.27223143e-10 1.27223143e-10 1.68320998e-09] [ 1.27223143e-10 -1.27223143e-10 -1.68320998e-09] [-1.27223143e-10 1.27223143e-10 -1.68320998e-09] [-1.27223143e-10 -1.27223143e-10 -1.68320998e-09] [ 1.27223143e-10 1.27223143e-10 -1.68320998e-09]] stress = [-4.81979692e-11 -4.81979692e-11 -1.11412551e-11 8.39645293e-27 6.22128380e-34 9.81509190e-51] energy per atom = -3.9708821342683587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0