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 14:46:37 -116.197834 1.268096 BFGS: 1 14:46:37 -116.291836 1.252517 BFGS: 2 14:46:37 -116.517803 1.205297 BFGS: 3 14:46:37 -116.708238 1.153665 BFGS: 4 14:46:37 -116.871933 1.099239 BFGS: 5 14:46:38 -117.016166 1.043288 BFGS: 6 14:46:38 -117.146723 0.986760 BFGS: 7 14:46:38 -117.267941 0.930319 BFGS: 8 14:46:38 -117.382857 0.874391 BFGS: 9 14:46:38 -117.493450 0.828351 BFGS: 10 14:46:38 -117.600857 0.781126 BFGS: 11 14:46:38 -117.705602 0.732130 BFGS: 12 14:46:38 -117.807749 0.681154 BFGS: 13 14:46:38 -117.907069 0.628249 BFGS: 14 14:46:38 -118.003097 0.575798 BFGS: 15 14:46:38 -118.095198 0.563262 BFGS: 16 14:46:38 -118.182604 0.542178 BFGS: 17 14:46:38 -118.264451 0.512906 BFGS: 18 14:46:38 -118.339798 0.475706 BFGS: 19 14:46:38 -118.407646 0.430703 BFGS: 20 14:46:38 -118.466946 0.377830 BFGS: 21 14:46:38 -118.516587 0.316732 BFGS: 22 14:46:38 -118.555355 0.246523 BFGS: 23 14:46:39 -118.581886 0.164914 BFGS: 24 14:46:39 -118.594464 0.089551 BFGS: 25 14:46:39 -118.596541 0.096763 BFGS: 26 14:46:39 -118.602626 0.094848 BFGS: 27 14:46:39 -118.606225 0.085735 BFGS: 28 14:46:39 -118.610452 0.105218 BFGS: 29 14:46:39 -118.616436 0.112432 BFGS: 30 14:46:39 -118.627318 0.112480 BFGS: 31 14:46:39 -118.641252 0.113618 BFGS: 32 14:46:39 -118.652882 0.132364 BFGS: 33 14:46:39 -118.660072 0.124690 BFGS: 34 14:46:40 -118.665851 0.095240 BFGS: 35 14:46:40 -118.671624 0.054173 BFGS: 36 14:46:40 -118.676009 0.033422 BFGS: 37 14:46:40 -118.677456 0.019415 BFGS: 38 14:46:40 -118.677693 0.014303 BFGS: 39 14:46:40 -118.677778 0.009731 BFGS: 40 14:46:40 -118.677859 0.006114 BFGS: 41 14:46:40 -118.677902 0.003056 BFGS: 42 14:46:40 -118.677911 0.001479 BFGS: 43 14:46:40 -118.677912 0.000927 BFGS: 44 14:46:40 -118.677912 0.000890 BFGS: 45 14:46:40 -118.677912 0.000877 BFGS: 46 14:46:40 -118.677912 0.000860 BFGS: 47 14:46:40 -118.677912 0.000820 BFGS: 48 14:46:40 -118.677912 0.000739 BFGS: 49 14:46:40 -118.677912 0.000772 BFGS: 50 14:46:40 -118.677912 0.000831 BFGS: 51 14:46:40 -118.677913 0.000685 BFGS: 52 14:46:40 -118.677913 0.000632 BFGS: 53 14:46:40 -118.677913 0.000294 BFGS: 54 14:46:40 -118.677913 0.000060 BFGS: 55 14:46:40 -118.677913 0.000011 BFGS: 56 14:46:40 -118.677913 0.000004 BFGS: 57 14:46:40 -118.677913 0.000002 BFGS: 58 14:46:41 -118.677913 0.000001 BFGS: 59 14:46:41 -118.677913 0.000000 BFGS: 60 14:46:41 -118.677913 0.000000 BFGS: 61 14:46:41 -118.677913 0.000000 Minimization converged after 61 steps. Maximum force component: 1.1708511362069388e-09 eV/Angstrom Maximum stress component: 2.393557010108949e-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 2.93553093e-33] [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 6.31296974e-33] [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 1.64137213e-33] [8.65098891e-01 5.23819369e-01 0.00000000e+00] [7.59584894e-01 4.40226129e-02 6.36886583e-33] [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 4.08238710e-33] [9.55977387e-01 2.40415106e-01 0.00000000e+00] [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([[8.455697824725764, -1.6077732451455657e-36, -4.033015984816259e-32], [-3.539509222465435e-36, 8.455697824725766, 4.702158375822275e-19], [-1.2593462925250665e-31, 2.6206648322723295e-19, 4.576126663113219]]) forces = [[-9.47206871e-10 -9.47206871e-10 -5.26665053e-29] [ 9.47206871e-10 9.47206871e-10 5.26665053e-29] [ 9.47206871e-10 -9.47206871e-10 -5.26665053e-29] [-9.47206871e-10 9.47206871e-10 5.26841319e-29] [ 1.18651366e-10 -1.17085114e-09 -6.51102676e-29] [-1.18651366e-10 1.17085114e-09 6.51102676e-29] [ 1.17085114e-09 1.18651366e-10 6.59107438e-30] [-1.17085114e-09 -1.18651366e-10 -6.59107438e-30] [-1.18651366e-10 -1.17085114e-09 -6.51102676e-29] [ 1.18651366e-10 1.17085114e-09 6.51102676e-29] [-1.17085114e-09 1.18651366e-10 6.59107438e-30] [ 1.17085114e-09 -1.18651366e-10 -6.59107438e-30] [-1.73353214e-10 2.29800847e-11 1.27790751e-30] [ 1.73353214e-10 -2.29800847e-11 -1.27790751e-30] [-2.29800847e-11 -1.73353214e-10 -9.64005912e-30] [ 2.29800847e-11 1.73353214e-10 9.64005912e-30] [ 1.73353214e-10 2.29800847e-11 1.27790751e-30] [-1.73353214e-10 -2.29800847e-11 -1.27790751e-30] [ 2.29800847e-11 -1.73353214e-10 -9.64005912e-30] [-2.29800847e-11 1.73353214e-10 9.64005912e-30] [ 7.44675580e-11 7.44675580e-11 4.43742123e-10] [-7.44675580e-11 -7.44675580e-11 4.43742123e-10] [-7.44675580e-11 7.44675580e-11 4.43742123e-10] [ 7.44675580e-11 -7.44675580e-11 4.43742123e-10] [-7.44675580e-11 7.44675580e-11 -4.43742123e-10] [ 7.44675580e-11 -7.44675580e-11 -4.43742123e-10] [ 7.44675580e-11 7.44675580e-11 -4.43742123e-10] [-7.44675580e-11 -7.44675580e-11 -4.43742123e-10]] stress = [ 2.01772666e-11 2.01772666e-11 -2.39355701e-11 1.06938329e-26 -3.98183237e-35 7.17733207e-51] energy per atom = -4.2384968914143615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0