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_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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 09:53:15 -107.926872 1.215871 BFGS: 1 09:53:15 -108.049175 1.217206 BFGS: 2 09:53:15 -108.346506 1.205717 BFGS: 3 09:53:16 -108.583405 1.181989 BFGS: 4 09:53:16 -108.774554 1.150414 BFGS: 5 09:53:16 -108.932034 1.112967 BFGS: 6 09:53:16 -109.065926 1.071097 BFGS: 7 09:53:16 -109.184851 1.027439 BFGS: 8 09:53:16 -109.296097 0.984871 BFGS: 9 09:53:16 -109.403981 0.943317 BFGS: 10 09:53:16 -109.510664 0.902727 BFGS: 11 09:53:16 -109.617105 0.863313 BFGS: 12 09:53:16 -109.723561 0.825261 BFGS: 13 09:53:16 -109.829803 0.799941 BFGS: 14 09:53:16 -109.935339 0.784001 BFGS: 15 09:53:16 -110.039569 0.759307 BFGS: 16 09:53:16 -110.141856 0.727313 BFGS: 17 09:53:16 -110.241565 0.689254 BFGS: 18 09:53:17 -110.338128 0.646120 BFGS: 19 09:53:17 -110.430997 0.598723 BFGS: 20 09:53:17 -110.519677 0.547994 BFGS: 21 09:53:17 -110.603800 0.496413 BFGS: 22 09:53:17 -110.683172 0.449578 BFGS: 23 09:53:17 -110.757622 0.410556 BFGS: 24 09:53:17 -110.826962 0.371305 BFGS: 25 09:53:17 -110.890971 0.340062 BFGS: 26 09:53:17 -110.949368 0.322709 BFGS: 27 09:53:17 -111.001835 0.303279 BFGS: 28 09:53:17 -111.047951 0.279603 BFGS: 29 09:53:18 -111.086850 0.248340 BFGS: 30 09:53:18 -111.117309 0.207052 BFGS: 31 09:53:18 -111.137693 0.150976 BFGS: 32 09:53:18 -111.145590 0.103365 BFGS: 33 09:53:18 -111.149107 0.101438 BFGS: 34 09:53:18 -111.158898 0.080972 BFGS: 35 09:53:18 -111.161137 0.070120 BFGS: 36 09:53:18 -111.163174 0.082273 BFGS: 37 09:53:18 -111.165788 0.085128 BFGS: 38 09:53:18 -111.169475 0.080881 BFGS: 39 09:53:18 -111.172788 0.118345 BFGS: 40 09:53:18 -111.175454 0.118733 BFGS: 41 09:53:18 -111.177695 0.091969 BFGS: 42 09:53:18 -111.179857 0.068608 BFGS: 43 09:53:18 -111.181321 0.056288 BFGS: 44 09:53:18 -111.181930 0.044314 BFGS: 45 09:53:19 -111.182220 0.038104 BFGS: 46 09:53:19 -111.182469 0.035237 BFGS: 47 09:53:19 -111.182674 0.035673 BFGS: 48 09:53:19 -111.182820 0.037636 BFGS: 49 09:53:19 -111.182948 0.039005 BFGS: 50 09:53:19 -111.183123 0.038663 BFGS: 51 09:53:19 -111.183390 0.034801 BFGS: 52 09:53:19 -111.183746 0.026452 BFGS: 53 09:53:19 -111.184104 0.031347 BFGS: 54 09:53:19 -111.184363 0.023251 BFGS: 55 09:53:19 -111.184512 0.013672 BFGS: 56 09:53:19 -111.184591 0.012921 BFGS: 57 09:53:19 -111.184643 0.010827 BFGS: 58 09:53:19 -111.184690 0.008237 BFGS: 59 09:53:20 -111.184723 0.004640 BFGS: 60 09:53:20 -111.184734 0.001232 BFGS: 61 09:53:20 -111.184736 0.000344 BFGS: 62 09:53:20 -111.184736 0.000086 BFGS: 63 09:53:20 -111.184736 0.000047 BFGS: 64 09:53:20 -111.184736 0.000032 BFGS: 65 09:53:20 -111.184736 0.000024 BFGS: 66 09:53:20 -111.184736 0.000013 BFGS: 67 09:53:20 -111.184736 0.000003 BFGS: 68 09:53:20 -111.184736 0.000000 BFGS: 69 09:53:20 -111.184736 0.000000 BFGS: 70 09:53:20 -111.184736 0.000000 Minimization converged after 70 steps. Maximum force component: 2.3442717881714e-09 eV/Angstrom Maximum stress component: 4.812603951711822e-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] [4.69045549e-01 1.32790758e-01 0.00000000e+00] [5.30954451e-01 8.67209242e-01 3.67915317e-33] [3.67209242e-01 9.69045549e-01 5.00000000e-01] [6.32790758e-01 3.09544507e-02 5.00000000e-01] [3.09544507e-02 6.32790758e-01 5.00000000e-01] [9.69045549e-01 3.67209242e-01 5.00000000e-01] [1.32790758e-01 4.69045549e-01 2.67574776e-33] [8.67209242e-01 5.30954451e-01 0.00000000e+00] [7.50577716e-01 5.62300109e-02 5.24697413e-33] [2.49422284e-01 9.43769989e-01 0.00000000e+00] [4.43769989e-01 2.50577716e-01 5.00000000e-01] [5.56230011e-01 7.49422284e-01 5.00000000e-01] [7.49422284e-01 5.56230011e-01 5.00000000e-01] [2.50577716e-01 4.43769989e-01 5.00000000e-01] [5.62300109e-02 7.50577716e-01 3.01021623e-33] [9.43769989e-01 2.49422284e-01 0.00000000e+00] [1.88658095e-01 1.88658095e-01 2.51739382e-01] [8.11341905e-01 8.11341905e-01 2.51739382e-01] [3.11341905e-01 6.88658095e-01 7.51739382e-01] [6.88658095e-01 3.11341905e-01 7.51739382e-01] [3.11341905e-01 6.88658095e-01 2.48260618e-01] [6.88658095e-01 3.11341905e-01 2.48260618e-01] [1.88658095e-01 1.88658095e-01 7.48260618e-01] [8.11341905e-01 8.11341905e-01 7.48260618e-01]] cellpar = Cell([[8.601909571254991, 1.3287679143830924e-35, -1.7596986669490413e-31], [-4.73242012967985e-36, 8.601909571254986, -1.0334146681739126e-17], [3.312665461057719e-33, -5.382794699089215e-18, 4.606544688269702]]) forces = [[-5.09691937e-11 -5.09691937e-11 6.12403759e-29] [ 5.09691937e-11 5.09691937e-11 -6.12332784e-29] [ 5.09691937e-11 -5.09691937e-11 6.12332784e-29] [-5.09691937e-11 5.09691937e-11 -6.12474734e-29] [ 1.03199288e-10 2.34427179e-09 -2.81635703e-27] [-1.03199288e-10 -2.34427179e-09 2.81635703e-27] [-2.34427179e-09 1.03199288e-10 -1.23981376e-28] [ 2.34427179e-09 -1.03199288e-10 1.23981376e-28] [-1.03199288e-10 2.34427179e-09 -2.81635703e-27] [ 1.03199288e-10 -2.34427179e-09 2.81635703e-27] [ 2.34427179e-09 1.03199288e-10 -1.23981376e-28] [-2.34427179e-09 -1.03199288e-10 1.23981376e-28] [ 9.08102776e-13 1.00352266e-10 -1.20561025e-28] [-9.08102776e-13 -1.00352266e-10 1.20561025e-28] [-1.00352266e-10 9.08102776e-13 -1.09097488e-30] [ 1.00352266e-10 -9.08102776e-13 1.09097488e-30] [-9.08102776e-13 1.00352266e-10 -1.20561025e-28] [ 9.08102776e-13 -1.00352266e-10 1.20561025e-28] [ 1.00352266e-10 9.08102776e-13 -1.09097488e-30] [-1.00352266e-10 -9.08102776e-13 1.09097488e-30] [-1.27273006e-10 -1.27273006e-10 1.68227863e-09] [ 1.27273006e-10 1.27273006e-10 1.68227863e-09] [ 1.27273006e-10 -1.27273006e-10 1.68227863e-09] [-1.27273006e-10 1.27273006e-10 1.68227863e-09] [ 1.27273006e-10 -1.27273006e-10 -1.68227863e-09] [-1.27273006e-10 1.27273006e-10 -1.68227863e-09] [-1.27273006e-10 -1.27273006e-10 -1.68227863e-09] [ 1.27273006e-10 1.27273006e-10 -1.68227863e-09]] stress = [-4.81260395e-11 -4.81260395e-11 -1.10935896e-11 1.09351939e-26 -3.11064391e-34 6.66163953e-50] energy per atom = -3.9705370473212502 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0