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 09:53:35 -113.999426 1.478447 BFGS: 1 09:53:35 -114.108730 1.457840 BFGS: 2 09:53:35 -114.342375 1.408056 BFGS: 3 09:53:35 -114.550499 1.355866 BFGS: 4 09:53:35 -114.738095 1.300442 BFGS: 5 09:53:36 -114.909344 1.243012 BFGS: 6 09:53:36 -115.067905 1.184440 BFGS: 7 09:53:36 -115.216609 1.125471 BFGS: 8 09:53:36 -115.357471 1.066514 BFGS: 9 09:53:36 -115.491785 1.007736 BFGS: 10 09:53:36 -115.620286 0.949206 BFGS: 11 09:53:36 -115.743307 0.890935 BFGS: 12 09:53:36 -115.860900 0.832902 BFGS: 13 09:53:36 -115.972922 0.775013 BFGS: 14 09:53:37 -116.079080 0.716976 BFGS: 15 09:53:37 -116.178988 0.669370 BFGS: 16 09:53:37 -116.272226 0.649315 BFGS: 17 09:53:37 -116.358360 0.620898 BFGS: 18 09:53:37 -116.436922 0.583770 BFGS: 19 09:53:37 -116.507398 0.538297 BFGS: 20 09:53:37 -116.569293 0.484892 BFGS: 21 09:53:37 -116.622138 0.423818 BFGS: 22 09:53:37 -116.665501 0.355145 BFGS: 23 09:53:37 -116.698995 0.278694 BFGS: 24 09:53:37 -116.722310 0.193981 BFGS: 25 09:53:37 -116.735362 0.231214 BFGS: 26 09:53:37 -116.739454 0.244889 BFGS: 27 09:53:37 -116.744575 0.239682 BFGS: 28 09:53:37 -116.749431 0.209018 BFGS: 29 09:53:37 -116.752061 0.175204 BFGS: 30 09:53:38 -116.754042 0.147300 BFGS: 31 09:53:38 -116.756955 0.114522 BFGS: 32 09:53:38 -116.761805 0.085509 BFGS: 33 09:53:38 -116.767539 0.098797 BFGS: 34 09:53:38 -116.771820 0.096624 BFGS: 35 09:53:38 -116.774067 0.068093 BFGS: 36 09:53:38 -116.775379 0.039404 BFGS: 37 09:53:38 -116.776237 0.021929 BFGS: 38 09:53:38 -116.776610 0.017787 BFGS: 39 09:53:39 -116.776733 0.013771 BFGS: 40 09:53:39 -116.776803 0.009299 BFGS: 41 09:53:39 -116.776864 0.008180 BFGS: 42 09:53:39 -116.776901 0.008221 BFGS: 43 09:53:39 -116.776925 0.008934 BFGS: 44 09:53:39 -116.776954 0.008126 BFGS: 45 09:53:39 -116.777002 0.006075 BFGS: 46 09:53:39 -116.777057 0.004606 BFGS: 47 09:53:39 -116.777090 0.004404 BFGS: 48 09:53:40 -116.777100 0.003351 BFGS: 49 09:53:40 -116.777103 0.002275 BFGS: 50 09:53:40 -116.777104 0.001253 BFGS: 51 09:53:40 -116.777105 0.000606 BFGS: 52 09:53:41 -116.777105 0.000372 BFGS: 53 09:53:41 -116.777106 0.000246 BFGS: 54 09:53:41 -116.777106 0.000138 BFGS: 55 09:53:41 -116.777106 0.000062 BFGS: 56 09:53:42 -116.777106 0.000027 BFGS: 57 09:53:42 -116.777106 0.000008 BFGS: 58 09:53:42 -116.777106 0.000002 BFGS: 59 09:53:42 -116.777106 0.000000 BFGS: 60 09:53:42 -116.777106 0.000000 BFGS: 61 09:53:43 -116.777106 0.000000 Minimization converged after 61 steps. Maximum force component: 3.328815424696873e-09 eV/Angstrom Maximum stress component: 6.345446625766536e-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 2.63850151e-33] [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 5.27700303e-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 3.29812689e-34] [7.50898675e-01 5.49682941e-02 2.30868882e-33] [2.49101325e-01 9.45031706e-01 0.00000000e+00] [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 7.75059820e-33] [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([[8.701102253159448, 8.665822694070564e-36, -1.3807879609338335e-31], [1.26445720592829e-35, 8.70110225315945, -2.0353056439865155e-17], [-9.229489258443125e-33, -1.048500723632877e-17, 4.671572701624795]]) forces = [[ 1.15530256e-09 1.15530256e-09 -2.70240914e-27] [-1.15530256e-09 -1.15530256e-09 2.70240914e-27] [-1.15530256e-09 1.15530256e-09 -2.70239474e-27] [ 1.15530256e-09 -1.15530256e-09 2.70239474e-27] [ 2.92506340e-10 -3.19910387e-09 7.48313716e-27] [-2.92506340e-10 3.19910387e-09 -7.48313716e-27] [ 3.19910387e-09 2.92506340e-10 -6.84211940e-28] [-3.19910387e-09 -2.92506340e-10 6.84211940e-28] [-2.92506340e-10 -3.19910387e-09 7.48313716e-27] [ 2.92506340e-10 3.19910387e-09 -7.48313716e-27] [-3.19910387e-09 2.92506340e-10 -6.84211940e-28] [ 3.19910387e-09 -2.92506340e-10 6.84211940e-28] [-1.07666496e-09 -2.42700327e-09 5.67706051e-27] [ 1.07666496e-09 2.42700327e-09 -5.67703172e-27] [ 2.42700327e-09 -1.07666496e-09 2.51849394e-27] [-2.42700327e-09 1.07666496e-09 -2.51852273e-27] [ 1.07666496e-09 -2.42700327e-09 5.67704611e-27] [-1.07666496e-09 2.42700327e-09 -5.67701732e-27] [-2.42700327e-09 -1.07666496e-09 2.51849394e-27] [ 2.42700327e-09 1.07666496e-09 -2.51846515e-27] [-7.03237988e-10 -7.03237988e-10 -3.32881542e-09] [ 7.03237988e-10 7.03237988e-10 -3.32881542e-09] [ 7.03237988e-10 -7.03237988e-10 -3.32881542e-09] [-7.03237988e-10 7.03237988e-10 -3.32881542e-09] [ 7.03237988e-10 -7.03237988e-10 3.32881542e-09] [-7.03237988e-10 7.03237988e-10 3.32881542e-09] [-7.03237988e-10 -7.03237988e-10 3.32881542e-09] [ 7.03237988e-10 7.03237988e-10 3.32881542e-09]] stress = [-4.38656665e-11 -4.38656665e-11 -6.34544663e-11 -1.78900475e-26 -7.58094043e-35 -1.29353246e-50] energy per atom = -4.170610912105572 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0