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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 ==== 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 17:50:52 -113.999426 1.478447 BFGS: 1 17:50:52 -114.108730 1.457840 BFGS: 2 17:50:52 -114.342375 1.408056 BFGS: 3 17:50:53 -114.550499 1.355866 BFGS: 4 17:50:53 -114.738095 1.300442 BFGS: 5 17:50:53 -114.909344 1.243012 BFGS: 6 17:50:53 -115.067905 1.184440 BFGS: 7 17:50:53 -115.216609 1.125471 BFGS: 8 17:50:54 -115.357471 1.066514 BFGS: 9 17:50:54 -115.491785 1.007736 BFGS: 10 17:50:55 -115.620286 0.949206 BFGS: 11 17:50:55 -115.743307 0.890935 BFGS: 12 17:50:55 -115.860900 0.832902 BFGS: 13 17:50:55 -115.972922 0.775013 BFGS: 14 17:50:55 -116.079080 0.716976 BFGS: 15 17:50:55 -116.178988 0.669370 BFGS: 16 17:50:56 -116.272226 0.649315 BFGS: 17 17:50:56 -116.358360 0.620898 BFGS: 18 17:50:56 -116.436922 0.583770 BFGS: 19 17:50:57 -116.507398 0.538297 BFGS: 20 17:50:57 -116.569293 0.484892 BFGS: 21 17:50:57 -116.622138 0.423818 BFGS: 22 17:50:57 -116.665501 0.355145 BFGS: 23 17:50:58 -116.698995 0.278694 BFGS: 24 17:50:58 -116.722310 0.193981 BFGS: 25 17:50:58 -116.735362 0.231214 BFGS: 26 17:50:58 -116.739454 0.244889 BFGS: 27 17:50:59 -116.744575 0.239682 BFGS: 28 17:50:59 -116.749431 0.209018 BFGS: 29 17:50:59 -116.752061 0.175204 BFGS: 30 17:51:00 -116.754042 0.147300 BFGS: 31 17:51:00 -116.756955 0.114522 BFGS: 32 17:51:00 -116.761805 0.085509 BFGS: 33 17:51:01 -116.767539 0.098797 BFGS: 34 17:51:01 -116.771820 0.096624 BFGS: 35 17:51:02 -116.774067 0.068093 BFGS: 36 17:51:02 -116.775379 0.039404 BFGS: 37 17:51:03 -116.776237 0.021929 BFGS: 38 17:51:03 -116.776610 0.017787 BFGS: 39 17:51:03 -116.776733 0.013771 BFGS: 40 17:51:03 -116.776803 0.009299 BFGS: 41 17:51:03 -116.776864 0.008180 BFGS: 42 17:51:04 -116.776901 0.008221 BFGS: 43 17:51:04 -116.776925 0.008934 BFGS: 44 17:51:04 -116.776954 0.008126 BFGS: 45 17:51:05 -116.777002 0.006075 BFGS: 46 17:51:05 -116.777057 0.004606 BFGS: 47 17:51:05 -116.777090 0.004404 BFGS: 48 17:51:05 -116.777100 0.003351 BFGS: 49 17:51:06 -116.777103 0.002275 BFGS: 50 17:51:06 -116.777104 0.001253 BFGS: 51 17:51:06 -116.777105 0.000606 BFGS: 52 17:51:07 -116.777105 0.000372 BFGS: 53 17:51:07 -116.777106 0.000246 BFGS: 54 17:51:08 -116.777106 0.000138 BFGS: 55 17:51:08 -116.777106 0.000062 BFGS: 56 17:51:08 -116.777106 0.000027 BFGS: 57 17:51:08 -116.777106 0.000008 BFGS: 58 17:51:09 -116.777106 0.000002 BFGS: 59 17:51:09 -116.777106 0.000000 BFGS: 60 17:51:09 -116.777106 0.000000 BFGS: 61 17:51:09 -116.777106 0.000000 Minimization converged after 61 steps. Maximum force component: 3.328818647813095e-09 eV/Angstrom Maximum stress component: 6.345301381809451e-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 = [[4.00728588e-01 4.00728588e-01 0.00000000e+00] [5.99271412e-01 5.99271412e-01 1.03890997e-32] [9.92714124e-02 9.00728588e-01 5.00000000e-01] [9.00728588e-01 9.92714124e-02 5.00000000e-01] [4.69268216e-01 1.32753338e-01 0.00000000e+00] [5.30731784e-01 8.67246662e-01 9.64702116e-33] [3.67246662e-01 9.69268216e-01 5.00000000e-01] [6.32753338e-01 3.07317838e-02 5.00000000e-01] [3.07317838e-02 6.32753338e-01 5.00000000e-01] [9.69268216e-01 3.67246662e-01 5.00000000e-01] [1.32753338e-01 4.69268216e-01 0.00000000e+00] [8.67246662e-01 5.30731784e-01 1.40170393e-33] [7.50898675e-01 5.49682941e-02 0.00000000e+00] [2.49101325e-01 9.45031706e-01 3.62793958e-33] [4.45031706e-01 2.50898675e-01 5.00000000e-01] [5.54968294e-01 7.49101325e-01 5.00000000e-01] [7.49101325e-01 5.54968294e-01 5.00000000e-01] [2.50898675e-01 4.45031706e-01 5.00000000e-01] [5.49682941e-02 7.50898675e-01 0.00000000e+00] [9.45031706e-01 2.49101325e-01 0.00000000e+00] [1.89708386e-01 1.89708386e-01 2.52352846e-01] [8.10291614e-01 8.10291614e-01 2.52352846e-01] [3.10291614e-01 6.89708386e-01 7.52352846e-01] [6.89708386e-01 3.10291614e-01 7.52352846e-01] [3.10291614e-01 6.89708386e-01 2.47647154e-01] [6.89708386e-01 3.10291614e-01 2.47647154e-01] [1.89708386e-01 1.89708386e-01 7.47647154e-01] [8.10291614e-01 8.10291614e-01 7.47647154e-01]] cellpar = Cell([[8.70110225315945, 4.920518128899022e-37, 3.102039850806552e-32], [1.5297714505130893e-37, 8.701102253159446, -3.9873215184708644e-18], [-6.803808668468438e-33, -2.004228402393585e-18, 4.6715727016247985]]) forces = [[ 1.15530032e-09 1.15530032e-09 -5.29421870e-28] [-1.15530032e-09 -1.15530032e-09 5.29421870e-28] [-1.15530032e-09 1.15530032e-09 -5.29421870e-28] [ 1.15530032e-09 -1.15530032e-09 5.29421870e-28] [ 2.92507817e-10 -3.19910288e-09 1.46600412e-27] [-2.92507817e-10 3.19910288e-09 -1.46594654e-27] [ 3.19910288e-09 2.92507817e-10 -1.34043099e-28] [-3.19910288e-09 -2.92507817e-10 1.34043099e-28] [-2.92507817e-10 -3.19910288e-09 1.46588896e-27] [ 2.92507817e-10 3.19910288e-09 -1.46600412e-27] [-3.19910288e-09 2.92507817e-10 -1.34043099e-28] [ 3.19910288e-09 -2.92507817e-10 1.34043099e-28] [-1.07665556e-09 -2.42699155e-09 1.11229559e-27] [ 1.07665556e-09 2.42699155e-09 -1.11206526e-27] [ 2.42699155e-09 -1.07665556e-09 4.93382534e-28] [-2.42699155e-09 1.07665556e-09 -4.93382534e-28] [ 1.07665556e-09 -2.42699155e-09 1.11206526e-27] [-1.07665556e-09 2.42699155e-09 -1.11229559e-27] [-2.42699155e-09 -1.07665556e-09 4.93440116e-28] [ 2.42699155e-09 1.07665556e-09 -4.93382534e-28] [-7.03236850e-10 -7.03236850e-10 -3.32881865e-09] [ 7.03236850e-10 7.03236850e-10 -3.32881865e-09] [ 7.03236850e-10 -7.03236850e-10 -3.32881865e-09] [-7.03236850e-10 7.03236850e-10 -3.32881865e-09] [ 7.03236850e-10 -7.03236850e-10 3.32881865e-09] [-7.03236850e-10 7.03236850e-10 3.32881865e-09] [-7.03236850e-10 -7.03236850e-10 3.32881865e-09] [ 7.03236850e-10 7.03236850e-10 3.32881865e-09]] stress = [-4.38654863e-11 -4.38654863e-11 -6.34530138e-11 2.59311914e-27 3.03237617e-34 -1.55909787e-50] energy per atom = -4.170610912105574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0