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 17:40:57 -107.926872 1.2159 BFGS: 1 17:40:57 -108.049175 1.2172 BFGS: 2 17:40:58 -108.346506 1.2057 BFGS: 3 17:40:58 -108.583405 1.1820 BFGS: 4 17:40:58 -108.774554 1.1504 BFGS: 5 17:40:58 -108.932034 1.1130 BFGS: 6 17:40:58 -109.065926 1.0711 BFGS: 7 17:40:58 -109.184851 1.0274 BFGS: 8 17:40:58 -109.296097 0.9849 BFGS: 9 17:40:58 -109.403981 0.9433 BFGS: 10 17:40:59 -109.510664 0.9027 BFGS: 11 17:40:59 -109.617105 0.8633 BFGS: 12 17:40:59 -109.723561 0.8253 BFGS: 13 17:40:59 -109.829803 0.7999 BFGS: 14 17:41:00 -109.935339 0.7840 BFGS: 15 17:41:00 -110.039569 0.7593 BFGS: 16 17:41:00 -110.141856 0.7273 BFGS: 17 17:41:00 -110.241565 0.6893 BFGS: 18 17:41:00 -110.338128 0.6461 BFGS: 19 17:41:01 -110.430997 0.5987 BFGS: 20 17:41:01 -110.519677 0.5480 BFGS: 21 17:41:01 -110.603800 0.4964 BFGS: 22 17:41:01 -110.683172 0.4496 BFGS: 23 17:41:01 -110.757622 0.4106 BFGS: 24 17:41:01 -110.826962 0.3713 BFGS: 25 17:41:01 -110.890971 0.3401 BFGS: 26 17:41:01 -110.949368 0.3227 BFGS: 27 17:41:01 -111.001835 0.3033 BFGS: 28 17:41:01 -111.047951 0.2796 BFGS: 29 17:41:01 -111.086850 0.2483 BFGS: 30 17:41:02 -111.117309 0.2071 BFGS: 31 17:41:02 -111.137693 0.1510 BFGS: 32 17:41:02 -111.145590 0.1034 BFGS: 33 17:41:02 -111.149107 0.1014 BFGS: 34 17:41:02 -111.158898 0.0810 BFGS: 35 17:41:02 -111.161137 0.0701 BFGS: 36 17:41:03 -111.163174 0.0823 BFGS: 37 17:41:03 -111.165788 0.0851 BFGS: 38 17:41:03 -111.169475 0.0809 BFGS: 39 17:41:03 -111.172788 0.1183 BFGS: 40 17:41:03 -111.175454 0.1187 BFGS: 41 17:41:03 -111.177695 0.0920 BFGS: 42 17:41:03 -111.179857 0.0686 BFGS: 43 17:41:04 -111.181321 0.0563 BFGS: 44 17:41:04 -111.181930 0.0443 BFGS: 45 17:41:04 -111.182220 0.0381 BFGS: 46 17:41:04 -111.182469 0.0352 BFGS: 47 17:41:04 -111.182674 0.0357 BFGS: 48 17:41:04 -111.182820 0.0376 BFGS: 49 17:41:04 -111.182948 0.0390 BFGS: 50 17:41:04 -111.183123 0.0387 BFGS: 51 17:41:04 -111.183390 0.0348 BFGS: 52 17:41:04 -111.183746 0.0265 BFGS: 53 17:41:05 -111.184104 0.0313 BFGS: 54 17:41:05 -111.184363 0.0233 BFGS: 55 17:41:05 -111.184512 0.0137 BFGS: 56 17:41:05 -111.184591 0.0129 BFGS: 57 17:41:05 -111.184643 0.0108 BFGS: 58 17:41:05 -111.184690 0.0082 BFGS: 59 17:41:05 -111.184723 0.0046 BFGS: 60 17:41:05 -111.184734 0.0012 BFGS: 61 17:41:05 -111.184736 0.0003 BFGS: 62 17:41:05 -111.184736 0.0001 BFGS: 63 17:41:06 -111.184736 0.0000 BFGS: 64 17:41:06 -111.184736 0.0000 BFGS: 65 17:41:06 -111.184736 0.0000 BFGS: 66 17:41:06 -111.184736 0.0000 BFGS: 67 17:41:06 -111.184736 0.0000 BFGS: 68 17:41:06 -111.184736 0.0000 BFGS: 69 17:41:06 -111.184736 0.0000 BFGS: 70 17:41:06 -111.184736 0.0000 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