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 17:38:54 -113.999426 1.4784 BFGS: 1 17:38:54 -114.108730 1.4578 BFGS: 2 17:38:54 -114.342375 1.4081 BFGS: 3 17:38:54 -114.550499 1.3559 BFGS: 4 17:38:54 -114.738095 1.3004 BFGS: 5 17:38:54 -114.909344 1.2430 BFGS: 6 17:38:54 -115.067905 1.1844 BFGS: 7 17:38:55 -115.216609 1.1255 BFGS: 8 17:38:55 -115.357471 1.0665 BFGS: 9 17:38:55 -115.491785 1.0077 BFGS: 10 17:38:55 -115.620286 0.9492 BFGS: 11 17:38:55 -115.743307 0.8909 BFGS: 12 17:38:55 -115.860900 0.8329 BFGS: 13 17:38:55 -115.972922 0.7750 BFGS: 14 17:38:55 -116.079080 0.7170 BFGS: 15 17:38:56 -116.178988 0.6694 BFGS: 16 17:38:56 -116.272226 0.6493 BFGS: 17 17:38:56 -116.358360 0.6209 BFGS: 18 17:38:56 -116.436922 0.5838 BFGS: 19 17:38:56 -116.507398 0.5383 BFGS: 20 17:38:56 -116.569293 0.4849 BFGS: 21 17:38:56 -116.622138 0.4238 BFGS: 22 17:38:56 -116.665501 0.3551 BFGS: 23 17:38:56 -116.698995 0.2787 BFGS: 24 17:38:56 -116.722310 0.1940 BFGS: 25 17:38:56 -116.735362 0.2312 BFGS: 26 17:38:56 -116.739454 0.2449 BFGS: 27 17:38:56 -116.744575 0.2397 BFGS: 28 17:38:56 -116.749431 0.2090 BFGS: 29 17:38:56 -116.752061 0.1752 BFGS: 30 17:38:57 -116.754042 0.1473 BFGS: 31 17:38:57 -116.756955 0.1145 BFGS: 32 17:38:57 -116.761805 0.0855 BFGS: 33 17:38:57 -116.767539 0.0988 BFGS: 34 17:38:57 -116.771820 0.0966 BFGS: 35 17:38:57 -116.774067 0.0681 BFGS: 36 17:38:57 -116.775379 0.0394 BFGS: 37 17:38:57 -116.776237 0.0219 BFGS: 38 17:38:57 -116.776610 0.0178 BFGS: 39 17:38:57 -116.776733 0.0138 BFGS: 40 17:38:57 -116.776803 0.0093 BFGS: 41 17:38:57 -116.776864 0.0082 BFGS: 42 17:38:57 -116.776901 0.0082 BFGS: 43 17:38:57 -116.776925 0.0089 BFGS: 44 17:38:57 -116.776954 0.0081 BFGS: 45 17:38:57 -116.777002 0.0061 BFGS: 46 17:38:57 -116.777057 0.0046 BFGS: 47 17:38:57 -116.777090 0.0044 BFGS: 48 17:38:57 -116.777100 0.0034 BFGS: 49 17:38:57 -116.777103 0.0023 BFGS: 50 17:38:57 -116.777104 0.0013 BFGS: 51 17:38:58 -116.777105 0.0006 BFGS: 52 17:38:58 -116.777105 0.0004 BFGS: 53 17:38:58 -116.777106 0.0002 BFGS: 54 17:38:58 -116.777106 0.0001 BFGS: 55 17:38:58 -116.777106 0.0001 BFGS: 56 17:38:58 -116.777106 0.0000 BFGS: 57 17:38:58 -116.777106 0.0000 BFGS: 58 17:38:58 -116.777106 0.0000 BFGS: 59 17:38:58 -116.777106 0.0000 BFGS: 60 17:38:58 -116.777106 0.0000 BFGS: 61 17:38:58 -116.777106 0.0000 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