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 16:53:49 -107.926872 1.215871 BFGS: 1 16:53:51 -108.049175 1.217206 BFGS: 2 16:53:51 -108.346506 1.205717 BFGS: 3 16:53:51 -108.583405 1.181989 BFGS: 4 16:53:52 -108.774554 1.150414 BFGS: 5 16:53:53 -108.932034 1.112967 BFGS: 6 16:53:53 -109.065926 1.071097 BFGS: 7 16:53:53 -109.184851 1.027439 BFGS: 8 16:53:54 -109.296097 0.984871 BFGS: 9 16:53:54 -109.403981 0.943317 BFGS: 10 16:53:54 -109.510664 0.902727 BFGS: 11 16:53:54 -109.617105 0.863313 BFGS: 12 16:53:54 -109.723561 0.825261 BFGS: 13 16:53:54 -109.829803 0.799941 BFGS: 14 16:53:55 -109.935339 0.784001 BFGS: 15 16:53:55 -110.039569 0.759307 BFGS: 16 16:53:55 -110.141856 0.727313 BFGS: 17 16:53:55 -110.241565 0.689254 BFGS: 18 16:53:55 -110.338128 0.646120 BFGS: 19 16:53:56 -110.430997 0.598723 BFGS: 20 16:53:56 -110.519677 0.547994 BFGS: 21 16:53:56 -110.603800 0.496413 BFGS: 22 16:53:56 -110.683172 0.449578 BFGS: 23 16:53:56 -110.757622 0.410556 BFGS: 24 16:53:56 -110.826962 0.371305 BFGS: 25 16:53:57 -110.890971 0.340062 BFGS: 26 16:53:57 -110.949368 0.322709 BFGS: 27 16:53:57 -111.001835 0.303279 BFGS: 28 16:53:57 -111.047951 0.279603 BFGS: 29 16:53:57 -111.086850 0.248340 BFGS: 30 16:53:58 -111.117309 0.207052 BFGS: 31 16:53:58 -111.137693 0.150976 BFGS: 32 16:53:58 -111.145590 0.103365 BFGS: 33 16:53:58 -111.149107 0.101438 BFGS: 34 16:53:58 -111.158898 0.080972 BFGS: 35 16:53:58 -111.161137 0.070120 BFGS: 36 16:53:58 -111.163174 0.082273 BFGS: 37 16:53:58 -111.165788 0.085128 BFGS: 38 16:53:58 -111.169475 0.080881 BFGS: 39 16:53:58 -111.172788 0.118345 BFGS: 40 16:53:58 -111.175454 0.118733 BFGS: 41 16:53:58 -111.177695 0.091969 BFGS: 42 16:53:58 -111.179857 0.068608 BFGS: 43 16:53:58 -111.181321 0.056288 BFGS: 44 16:53:59 -111.181930 0.044314 BFGS: 45 16:53:59 -111.182220 0.038104 BFGS: 46 16:53:59 -111.182469 0.035237 BFGS: 47 16:53:59 -111.182674 0.035673 BFGS: 48 16:53:59 -111.182820 0.037636 BFGS: 49 16:53:59 -111.182948 0.039005 BFGS: 50 16:53:59 -111.183123 0.038663 BFGS: 51 16:53:59 -111.183390 0.034801 BFGS: 52 16:53:59 -111.183746 0.026452 BFGS: 53 16:53:59 -111.184104 0.031347 BFGS: 54 16:53:59 -111.184363 0.023251 BFGS: 55 16:53:59 -111.184512 0.013672 BFGS: 56 16:53:59 -111.184591 0.012921 BFGS: 57 16:53:59 -111.184643 0.010827 BFGS: 58 16:53:59 -111.184690 0.008237 BFGS: 59 16:53:59 -111.184723 0.004640 BFGS: 60 16:53:59 -111.184734 0.001232 BFGS: 61 16:53:59 -111.184736 0.000344 BFGS: 62 16:53:59 -111.184736 0.000086 BFGS: 63 16:54:00 -111.184736 0.000047 BFGS: 64 16:54:00 -111.184736 0.000032 BFGS: 65 16:54:00 -111.184736 0.000024 BFGS: 66 16:54:00 -111.184736 0.000013 BFGS: 67 16:54:00 -111.184736 0.000003 BFGS: 68 16:54:00 -111.184736 0.000000 BFGS: 69 16:54:00 -111.184736 0.000000 BFGS: 70 16:54:00 -111.184736 0.000000 Minimization converged after 70 steps. Maximum force component: 2.344265135241536e-09 eV/Angstrom Maximum stress component: 4.8125446497047454e-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 4.09723876e-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] [4.69045549e-01 1.32790758e-01 0.00000000e+00] [5.30954451e-01 8.67209242e-01 1.53855496e-32] [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 4.18085588e-33] [8.67209242e-01 5.30954451e-01 0.00000000e+00] [7.50577716e-01 5.62300109e-02 0.00000000e+00] [2.49422284e-01 9.43769989e-01 6.02043247e-33] [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 6.35490094e-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([[8.60190957125499, -3.0766704885163694e-36, 1.0884844546152817e-31], [-6.365342549716421e-36, 8.601909571254993, 6.0264029980868904e-18], [-1.8402335482692705e-32, 3.223209403269144e-18, 4.606544688269702]]) forces = [[-5.09702312e-11 -5.09702312e-11 -3.57375720e-29] [ 5.09702312e-11 5.09702312e-11 3.56807919e-29] [ 5.09702312e-11 -5.09702312e-11 -3.56524019e-29] [-5.09702312e-11 5.09702312e-11 3.57091820e-29] [ 1.03201749e-10 2.34426514e-09 1.64236631e-27] [-1.03201749e-10 -2.34426514e-09 -1.64236631e-27] [-2.34426514e-09 1.03201749e-10 7.23020075e-29] [ 2.34426514e-09 -1.03201749e-10 -7.23587876e-29] [-1.03201749e-10 2.34426514e-09 1.64236631e-27] [ 1.03201749e-10 -2.34426514e-09 -1.64236631e-27] [ 2.34426514e-09 1.03201749e-10 7.23587876e-29] [-2.34426514e-09 -1.03201749e-10 -7.23020075e-29] [ 9.02549140e-13 1.00353247e-10 7.02779882e-29] [-9.02549140e-13 -1.00353247e-10 -7.02779882e-29] [-1.00353247e-10 9.02549140e-13 6.32315976e-31] [ 1.00353247e-10 -9.02549140e-13 -6.32315976e-31] [-9.02549140e-13 1.00353247e-10 7.03063782e-29] [ 9.02549140e-13 -1.00353247e-10 -7.03063782e-29] [ 1.00353247e-10 9.02549140e-13 6.03925952e-31] [-1.00353247e-10 -9.02549140e-13 -6.03925952e-31] [-1.27271901e-10 -1.27271901e-10 1.68227875e-09] [ 1.27271901e-10 1.27271901e-10 1.68227875e-09] [ 1.27271901e-10 -1.27271901e-10 1.68227875e-09] [-1.27271901e-10 1.27271901e-10 1.68227875e-09] [ 1.27271901e-10 -1.27271901e-10 -1.68227875e-09] [-1.27271901e-10 1.27271901e-10 -1.68227875e-09] [-1.27271901e-10 -1.27271901e-10 -1.68227875e-09] [ 1.27271901e-10 1.27271901e-10 -1.68227875e-09]] stress = [-4.81254465e-11 -4.81254465e-11 -1.10933092e-11 -2.31817015e-26 1.08872537e-33 -1.38049219e-49] energy per atom = -3.9705370473212542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0