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: EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_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 17:50:54 -107.926862 1.215868 BFGS: 1 17:50:54 -108.049165 1.217204 BFGS: 2 17:50:54 -108.346496 1.205714 BFGS: 3 17:50:54 -108.583395 1.181986 BFGS: 4 17:50:55 -108.774542 1.150410 BFGS: 5 17:50:55 -108.932021 1.112963 BFGS: 6 17:50:55 -109.065911 1.071092 BFGS: 7 17:50:55 -109.184836 1.027434 BFGS: 8 17:50:55 -109.296081 0.984866 BFGS: 9 17:50:55 -109.403964 0.943312 BFGS: 10 17:50:56 -109.510646 0.902721 BFGS: 11 17:50:56 -109.617087 0.863307 BFGS: 12 17:50:56 -109.723543 0.825256 BFGS: 13 17:50:56 -109.829785 0.799940 BFGS: 14 17:50:56 -109.935320 0.784000 BFGS: 15 17:50:56 -110.039550 0.759305 BFGS: 16 17:50:56 -110.141837 0.727310 BFGS: 17 17:50:56 -110.241545 0.689250 BFGS: 18 17:50:56 -110.338108 0.646116 BFGS: 19 17:50:56 -110.430976 0.598717 BFGS: 20 17:50:56 -110.519655 0.547988 BFGS: 21 17:50:56 -110.603778 0.496407 BFGS: 22 17:50:56 -110.683149 0.449572 BFGS: 23 17:50:56 -110.757598 0.410550 BFGS: 24 17:50:56 -110.826937 0.371299 BFGS: 25 17:50:56 -110.890945 0.340059 BFGS: 26 17:50:56 -110.949342 0.322706 BFGS: 27 17:50:57 -111.001808 0.303277 BFGS: 28 17:50:57 -111.047922 0.279598 BFGS: 29 17:50:57 -111.086820 0.248333 BFGS: 30 17:50:57 -111.117278 0.207042 BFGS: 31 17:50:57 -111.137659 0.150963 BFGS: 32 17:50:57 -111.145554 0.103364 BFGS: 33 17:50:57 -111.149071 0.101437 BFGS: 34 17:50:57 -111.158861 0.080981 BFGS: 35 17:50:57 -111.161101 0.070115 BFGS: 36 17:50:57 -111.163138 0.082270 BFGS: 37 17:50:57 -111.165750 0.085130 BFGS: 38 17:50:57 -111.169438 0.080862 BFGS: 39 17:50:57 -111.172750 0.118341 BFGS: 40 17:50:57 -111.175417 0.118741 BFGS: 41 17:50:57 -111.177658 0.091982 BFGS: 42 17:50:57 -111.179820 0.068610 BFGS: 43 17:50:57 -111.181284 0.056294 BFGS: 44 17:50:57 -111.181894 0.044317 BFGS: 45 17:50:57 -111.182183 0.038106 BFGS: 46 17:50:57 -111.182433 0.035237 BFGS: 47 17:50:57 -111.182638 0.035672 BFGS: 48 17:50:57 -111.182783 0.037635 BFGS: 49 17:50:57 -111.182911 0.039004 BFGS: 50 17:50:57 -111.183087 0.038663 BFGS: 51 17:50:57 -111.183354 0.034803 BFGS: 52 17:50:57 -111.183709 0.026446 BFGS: 53 17:50:57 -111.184068 0.031346 BFGS: 54 17:50:57 -111.184327 0.023255 BFGS: 55 17:50:57 -111.184476 0.013672 BFGS: 56 17:50:57 -111.184554 0.012921 BFGS: 57 17:50:57 -111.184606 0.010827 BFGS: 58 17:50:57 -111.184653 0.008238 BFGS: 59 17:50:57 -111.184686 0.004642 BFGS: 60 17:50:57 -111.184698 0.001233 BFGS: 61 17:50:57 -111.184700 0.000344 BFGS: 62 17:50:57 -111.184700 0.000086 BFGS: 63 17:50:57 -111.184700 0.000047 BFGS: 64 17:50:57 -111.184700 0.000032 BFGS: 65 17:50:57 -111.184700 0.000024 BFGS: 66 17:50:57 -111.184700 0.000013 BFGS: 67 17:50:57 -111.184700 0.000003 BFGS: 68 17:50:57 -111.184700 0.000000 BFGS: 69 17:50:57 -111.184700 0.000000 BFGS: 70 17:50:57 -111.184700 0.000000 Minimization converged after 70 steps. Maximum force component: 2.345136887480892e-09 eV/Angstrom Maximum stress component: 4.819756180274491e-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 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 7.90181505e-33] [5.30954449e-01 8.67209238e-01 8.36170904e-34] [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 7.86000650e-33] [7.50577721e-01 5.62300088e-02 0.00000000e+00] [2.49422279e-01 9.43769991e-01 7.35830396e-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 3.51191780e-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([[8.601912354443982, -4.490560031410089e-36, 1.2439156610042399e-31], [-4.190632751112965e-36, 8.60191235444397, 5.484557559568697e-18], [8.398409003182874e-33, 2.724056669887763e-18, 4.6065461847155005]]) forces = [[-4.99735955e-11 -4.99735955e-11 -3.18346481e-29] [ 4.99735955e-11 4.99735955e-11 3.18630381e-29] [ 4.99735955e-11 -4.99735955e-11 -3.18630381e-29] [-4.99735955e-11 4.99735955e-11 3.18488431e-29] [ 1.04486606e-10 2.34513689e-09 1.49525335e-27] [-1.04486606e-10 -2.34513689e-09 -1.49525335e-27] [-2.34513689e-09 1.04486606e-10 6.66203955e-29] [ 2.34513689e-09 -1.04486606e-10 -6.65636155e-29] [-1.04486606e-10 2.34513689e-09 1.49525335e-27] [ 1.04486606e-10 -2.34513689e-09 -1.49523915e-27] [ 2.34513689e-09 1.04486606e-10 6.65068354e-29] [-2.34513689e-09 -1.04486606e-10 -6.66203955e-29] [ 1.99907078e-12 1.02334255e-10 6.53616220e-29] [-1.99907078e-12 -1.02334255e-10 -6.53048420e-29] [-1.02334255e-10 1.99907078e-12 1.24621244e-30] [ 1.02334255e-10 -1.99907078e-12 -1.26040745e-30] [-1.99907078e-12 1.02334255e-10 6.53137139e-29] [ 1.99907078e-12 -1.02334255e-10 -6.53616220e-29] [ 1.02334255e-10 1.99907078e-12 1.21782241e-30] [-1.02334255e-10 -1.99907078e-12 -1.27460247e-30] [-1.27224822e-10 -1.27224822e-10 1.68321191e-09] [ 1.27224822e-10 1.27224822e-10 1.68321191e-09] [ 1.27224822e-10 -1.27224822e-10 1.68321191e-09] [-1.27224822e-10 1.27224822e-10 1.68321191e-09] [ 1.27224822e-10 -1.27224822e-10 -1.68321191e-09] [-1.27224822e-10 1.27224822e-10 -1.68321191e-09] [-1.27224822e-10 -1.27224822e-10 -1.68321191e-09] [ 1.27224822e-10 1.27224822e-10 -1.68321191e-09]] stress = [-4.81975618e-11 -4.81975618e-11 -1.11414934e-11 4.07369381e-27 -1.94415118e-34 -3.46770333e-50] energy per atom = -3.970882134268392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0