element(s): ['Co'] 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: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:50:15 -116.197834 1.268096 BFGS: 1 17:50:15 -116.291836 1.252517 BFGS: 2 17:50:16 -116.517803 1.205297 BFGS: 3 17:50:16 -116.708238 1.153665 BFGS: 4 17:50:17 -116.871933 1.099239 BFGS: 5 17:50:17 -117.016166 1.043288 BFGS: 6 17:50:18 -117.146723 0.986760 BFGS: 7 17:50:18 -117.267941 0.930319 BFGS: 8 17:50:18 -117.382857 0.874391 BFGS: 9 17:50:18 -117.493450 0.828351 BFGS: 10 17:50:18 -117.600857 0.781126 BFGS: 11 17:50:18 -117.705602 0.732130 BFGS: 12 17:50:18 -117.807749 0.681154 BFGS: 13 17:50:18 -117.907069 0.628249 BFGS: 14 17:50:18 -118.003097 0.575798 BFGS: 15 17:50:18 -118.095198 0.563262 BFGS: 16 17:50:18 -118.182604 0.542178 BFGS: 17 17:50:18 -118.264451 0.512906 BFGS: 18 17:50:18 -118.339798 0.475706 BFGS: 19 17:50:19 -118.407646 0.430703 BFGS: 20 17:50:19 -118.466946 0.377830 BFGS: 21 17:50:19 -118.516587 0.316732 BFGS: 22 17:50:19 -118.555355 0.246523 BFGS: 23 17:50:19 -118.581886 0.164914 BFGS: 24 17:50:19 -118.594464 0.089551 BFGS: 25 17:50:19 -118.596541 0.096763 BFGS: 26 17:50:20 -118.602626 0.094848 BFGS: 27 17:50:20 -118.606225 0.085735 BFGS: 28 17:50:20 -118.610452 0.105218 BFGS: 29 17:50:21 -118.616436 0.112432 BFGS: 30 17:50:21 -118.627318 0.112480 BFGS: 31 17:50:21 -118.641252 0.113618 BFGS: 32 17:50:21 -118.652882 0.132364 BFGS: 33 17:50:21 -118.660072 0.124690 BFGS: 34 17:50:21 -118.665851 0.095240 BFGS: 35 17:50:21 -118.671624 0.054173 BFGS: 36 17:50:21 -118.676009 0.033422 BFGS: 37 17:50:21 -118.677456 0.019415 BFGS: 38 17:50:21 -118.677693 0.014303 BFGS: 39 17:50:21 -118.677778 0.009731 BFGS: 40 17:50:21 -118.677859 0.006114 BFGS: 41 17:50:22 -118.677902 0.003056 BFGS: 42 17:50:22 -118.677911 0.001479 BFGS: 43 17:50:22 -118.677912 0.000927 BFGS: 44 17:50:22 -118.677912 0.000890 BFGS: 45 17:50:22 -118.677912 0.000877 BFGS: 46 17:50:22 -118.677912 0.000860 BFGS: 47 17:50:22 -118.677912 0.000820 BFGS: 48 17:50:22 -118.677912 0.000739 BFGS: 49 17:50:22 -118.677912 0.000772 BFGS: 50 17:50:22 -118.677912 0.000831 BFGS: 51 17:50:22 -118.677913 0.000685 BFGS: 52 17:50:23 -118.677913 0.000632 BFGS: 53 17:50:23 -118.677913 0.000294 BFGS: 54 17:50:23 -118.677913 0.000060 BFGS: 55 17:50:23 -118.677913 0.000011 BFGS: 56 17:50:23 -118.677913 0.000004 BFGS: 57 17:50:23 -118.677913 0.000002 BFGS: 58 17:50:23 -118.677913 0.000001 BFGS: 59 17:50:23 -118.677913 0.000000 BFGS: 60 17:50:23 -118.677913 0.000000 BFGS: 61 17:50:23 -118.677913 0.000000 Minimization converged after 61 steps. Maximum force component: 1.1708470793056277e-09 eV/Angstrom Maximum stress component: 2.3937628671568414e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.03711930e-01 4.03711930e-01 0.00000000e+00] [5.96288070e-01 5.96288070e-01 0.00000000e+00] [9.62880704e-02 9.03711930e-01 5.00000000e-01] [9.03711930e-01 9.62880704e-02 5.00000000e-01] [4.76180631e-01 1.34901109e-01 0.00000000e+00] [5.23819369e-01 8.65098891e-01 1.07741350e-32] [3.65098891e-01 9.76180631e-01 5.00000000e-01] [6.34901109e-01 2.38193695e-02 5.00000000e-01] [2.38193695e-02 6.34901109e-01 5.00000000e-01] [9.76180631e-01 3.65098891e-01 5.00000000e-01] [1.34901109e-01 4.76180631e-01 0.00000000e+00] [8.65098891e-01 5.23819369e-01 1.07741350e-32] [7.59584894e-01 4.40226129e-02 1.15527346e-32] [2.40415106e-01 9.55977387e-01 0.00000000e+00] [4.55977387e-01 2.59584894e-01 5.00000000e-01] [5.44022613e-01 7.40415106e-01 5.00000000e-01] [7.40415106e-01 5.44022613e-01 5.00000000e-01] [2.59584894e-01 4.55977387e-01 5.00000000e-01] [4.40226129e-02 7.59584894e-01 0.00000000e+00] [9.55977387e-01 2.40415106e-01 7.65973662e-33] [2.00491427e-01 2.00491427e-01 2.52941696e-01] [7.99508573e-01 7.99508573e-01 2.52941696e-01] [2.99508573e-01 7.00491427e-01 7.52941696e-01] [7.00491427e-01 2.99508573e-01 7.52941696e-01] [2.99508573e-01 7.00491427e-01 2.47058304e-01] [7.00491427e-01 2.99508573e-01 2.47058304e-01] [2.00491427e-01 2.00491427e-01 7.47058304e-01] [7.99508573e-01 7.99508573e-01 7.47058304e-01]] cellpar = Cell([[8.45569782472576, -3.017537052722658e-36, -8.137559730248061e-32], [-4.658479085524066e-36, 8.45569782472576, -1.3814247992320923e-17], [-1.9140422688419198e-32, -7.327552926136335e-18, 4.576126663113215]]) forces = [[-9.47210852e-10 -9.47210852e-10 1.54749201e-27] [ 9.47210852e-10 9.47210852e-10 -1.54746293e-27] [ 9.47210852e-10 -9.47210852e-10 1.54746381e-27] [-9.47210852e-10 9.47210852e-10 -1.54745323e-27] [ 1.18650273e-10 -1.17084708e-09 1.91283703e-27] [-1.18650273e-10 1.17084708e-09 -1.91286457e-27] [ 1.17084708e-09 1.18650273e-10 -1.93869601e-28] [-1.17084708e-09 -1.18650273e-10 1.93841398e-28] [-1.18650273e-10 -1.17084708e-09 1.91286523e-27] [ 1.18650273e-10 1.17084708e-09 -1.91283967e-27] [-1.17084708e-09 1.18650273e-10 -1.93813196e-28] [ 1.17084708e-09 -1.18650273e-10 1.93848449e-28] [-1.73338666e-10 2.29984293e-11 -3.75095527e-29] [ 1.73338666e-10 -2.29984293e-11 3.75448059e-29] [-2.29984293e-11 -1.73338666e-10 2.83158752e-28] [ 2.29984293e-11 1.73338666e-10 -2.83222208e-28] [ 1.73338666e-10 2.29984293e-11 -3.75800591e-29] [-1.73338666e-10 -2.29984293e-11 3.75166033e-29] [ 2.29984293e-11 -1.73338666e-10 2.83271562e-28] [-2.29984293e-11 1.73338666e-10 -2.83158752e-28] [ 7.44703186e-11 7.44703186e-11 4.43747656e-10] [-7.44703186e-11 -7.44703186e-11 4.43747656e-10] [-7.44703186e-11 7.44703186e-11 4.43747656e-10] [ 7.44703186e-11 -7.44703186e-11 4.43747656e-10] [-7.44703186e-11 7.44703186e-11 -4.43747656e-10] [ 7.44703186e-11 -7.44703186e-11 -4.43747656e-10] [ 7.44703186e-11 7.44703186e-11 -4.43747656e-10] [-7.44703186e-11 -7.44703186e-11 -4.43747656e-10]] stress = [ 2.01755570e-11 2.01755570e-11 -2.39376287e-11 5.95819443e-28 -6.37093191e-34 2.18021316e-49] energy per atom = -4.238496891414367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0