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 17:38:53 -107.926862 1.2159 BFGS: 1 17:38:53 -108.049165 1.2172 BFGS: 2 17:38:53 -108.346496 1.2057 BFGS: 3 17:38:53 -108.583395 1.1820 BFGS: 4 17:38:53 -108.774542 1.1504 BFGS: 5 17:38:53 -108.932021 1.1130 BFGS: 6 17:38:53 -109.065911 1.0711 BFGS: 7 17:38:53 -109.184836 1.0274 BFGS: 8 17:38:53 -109.296081 0.9849 BFGS: 9 17:38:53 -109.403964 0.9433 BFGS: 10 17:38:53 -109.510646 0.9027 BFGS: 11 17:38:53 -109.617087 0.8633 BFGS: 12 17:38:53 -109.723543 0.8253 BFGS: 13 17:38:53 -109.829785 0.7999 BFGS: 14 17:38:53 -109.935320 0.7840 BFGS: 15 17:38:53 -110.039550 0.7593 BFGS: 16 17:38:53 -110.141837 0.7273 BFGS: 17 17:38:53 -110.241545 0.6893 BFGS: 18 17:38:53 -110.338108 0.6461 BFGS: 19 17:38:53 -110.430976 0.5987 BFGS: 20 17:38:53 -110.519655 0.5480 BFGS: 21 17:38:53 -110.603778 0.4964 BFGS: 22 17:38:53 -110.683149 0.4496 BFGS: 23 17:38:53 -110.757598 0.4105 BFGS: 24 17:38:53 -110.826937 0.3713 BFGS: 25 17:38:53 -110.890945 0.3401 BFGS: 26 17:38:53 -110.949342 0.3227 BFGS: 27 17:38:53 -111.001808 0.3033 BFGS: 28 17:38:53 -111.047922 0.2796 BFGS: 29 17:38:53 -111.086820 0.2483 BFGS: 30 17:38:53 -111.117278 0.2070 BFGS: 31 17:38:53 -111.137659 0.1510 BFGS: 32 17:38:53 -111.145554 0.1034 BFGS: 33 17:38:53 -111.149071 0.1014 BFGS: 34 17:38:53 -111.158861 0.0810 BFGS: 35 17:38:53 -111.161101 0.0701 BFGS: 36 17:38:53 -111.163138 0.0823 BFGS: 37 17:38:53 -111.165750 0.0851 BFGS: 38 17:38:53 -111.169438 0.0809 BFGS: 39 17:38:53 -111.172750 0.1183 BFGS: 40 17:38:53 -111.175417 0.1187 BFGS: 41 17:38:53 -111.177658 0.0920 BFGS: 42 17:38:53 -111.179820 0.0686 BFGS: 43 17:38:53 -111.181284 0.0563 BFGS: 44 17:38:53 -111.181894 0.0443 BFGS: 45 17:38:53 -111.182183 0.0381 BFGS: 46 17:38:53 -111.182433 0.0352 BFGS: 47 17:38:53 -111.182638 0.0357 BFGS: 48 17:38:53 -111.182783 0.0376 BFGS: 49 17:38:53 -111.182911 0.0390 BFGS: 50 17:38:53 -111.183087 0.0387 BFGS: 51 17:38:53 -111.183354 0.0348 BFGS: 52 17:38:53 -111.183709 0.0264 BFGS: 53 17:38:53 -111.184068 0.0313 BFGS: 54 17:38:53 -111.184327 0.0233 BFGS: 55 17:38:53 -111.184476 0.0137 BFGS: 56 17:38:53 -111.184554 0.0129 BFGS: 57 17:38:53 -111.184606 0.0108 BFGS: 58 17:38:53 -111.184653 0.0082 BFGS: 59 17:38:53 -111.184686 0.0046 BFGS: 60 17:38:53 -111.184698 0.0012 BFGS: 61 17:38:53 -111.184700 0.0003 BFGS: 62 17:38:53 -111.184700 0.0001 BFGS: 63 17:38:53 -111.184700 0.0000 BFGS: 64 17:38:54 -111.184700 0.0000 BFGS: 65 17:38:54 -111.184700 0.0000 BFGS: 66 17:38:54 -111.184700 0.0000 BFGS: 67 17:38:54 -111.184700 0.0000 BFGS: 68 17:38:54 -111.184700 0.0000 BFGS: 69 17:38:54 -111.184700 0.0000 BFGS: 70 17:38:54 -111.184700 0.0000 Minimization converged after 70 steps. Maximum force component: 2.345130513436309e-09 eV/Angstrom Maximum stress component: 4.819719243596916e-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 5.18425961e-33] [5.97023610e-01 5.97023610e-01 3.01021526e-33] [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 1.17063927e-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 0.00000000e+00] [8.67209238e-01 5.30954449e-01 1.00340509e-33] [7.50577721e-01 5.62300088e-02 6.02043051e-33] [2.49422279e-01 9.43769991e-01 0.00000000e+00] [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 0.00000000e+00] [9.43769991e-01 2.49422279e-01 5.35149379e-33] [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([[8.601912354443973, -3.646867161602339e-36, -1.0564838656778016e-31], [3.560523692767563e-36, 8.601912354443982, 1.5936474236755313e-17], [3.579365614641716e-32, 8.517566575219682e-18, 4.606546184715502]]) forces = [[-4.99714676e-11 -4.99714676e-11 -9.25809039e-29] [ 4.99714676e-11 4.99714676e-11 9.25875578e-29] [ 4.99714676e-11 -4.99714676e-11 -9.25875578e-29] [-4.99714676e-11 4.99714676e-11 9.25946553e-29] [ 1.04488342e-10 2.34513051e-09 4.34478716e-27] [-1.04488342e-10 -2.34513051e-09 -4.34475522e-27] [-2.34513051e-09 1.04488342e-10 1.93589141e-28] [ 2.34513051e-09 -1.04488342e-10 -1.93560751e-28] [-1.04488342e-10 2.34513051e-09 4.34475167e-27] [ 1.04488342e-10 -2.34513051e-09 -4.34477296e-27] [ 2.34513051e-09 1.04488342e-10 1.93567849e-28] [-2.34513051e-09 -1.04488342e-10 -1.93596239e-28] [ 1.99469968e-12 1.02330403e-10 1.89608943e-28] [-1.99469968e-12 -1.02330403e-10 -1.89612492e-28] [-1.02330403e-10 1.99469968e-12 3.66002560e-30] [ 1.02330403e-10 -1.99469968e-12 -3.69196438e-30] [-1.99469968e-12 1.02330403e-10 1.89612492e-28] [ 1.99469968e-12 -1.02330403e-10 -1.89598297e-28] [ 1.02330403e-10 1.99469968e-12 3.67776937e-30] [-1.02330403e-10 -1.99469968e-12 -3.66712310e-30] [-1.27225933e-10 -1.27225933e-10 1.68320849e-09] [ 1.27225933e-10 1.27225933e-10 1.68320849e-09] [ 1.27225933e-10 -1.27225933e-10 1.68320849e-09] [-1.27225933e-10 1.27225933e-10 1.68320849e-09] [ 1.27225933e-10 -1.27225933e-10 -1.68320849e-09] [-1.27225933e-10 1.27225933e-10 -1.68320849e-09] [-1.27225933e-10 -1.27225933e-10 -1.68320849e-09] [ 1.27225933e-10 1.27225933e-10 -1.68320849e-09]] stress = [-4.81971924e-11 -4.81971924e-11 -1.11409726e-11 3.89074356e-27 -1.55532094e-34 -1.04740953e-50] energy per atom = -3.9708821342683938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0