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_Co__MO_924630542818_005 ==== 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 17:49:54 -116.197368 1.267615 BFGS: 1 17:49:54 -116.291343 1.252227 BFGS: 2 17:49:55 -116.517306 1.205024 BFGS: 3 17:49:55 -116.707728 1.153350 BFGS: 4 17:49:55 -116.871377 1.098778 BFGS: 5 17:49:56 -117.015560 1.043043 BFGS: 6 17:49:56 -117.146056 0.986321 BFGS: 7 17:49:57 -117.267208 0.929916 BFGS: 8 17:49:57 -117.382065 0.873960 BFGS: 9 17:49:58 -117.492598 0.828083 BFGS: 10 17:49:59 -117.600492 0.781066 BFGS: 11 17:49:59 -117.705216 0.732181 BFGS: 12 17:50:00 -117.807335 0.681155 BFGS: 13 17:50:00 -117.906633 0.628015 BFGS: 14 17:50:00 -118.002649 0.575716 BFGS: 15 17:50:00 -118.094737 0.563413 BFGS: 16 17:50:01 -118.182145 0.542209 BFGS: 17 17:50:01 -118.263992 0.513204 BFGS: 18 17:50:02 -118.339336 0.475664 BFGS: 19 17:50:02 -118.407184 0.430588 BFGS: 20 17:50:02 -118.466475 0.377691 BFGS: 21 17:50:03 -118.516089 0.316328 BFGS: 22 17:50:04 -118.554803 0.246077 BFGS: 23 17:50:04 -118.581285 0.164413 BFGS: 24 17:50:05 -118.593771 0.090220 BFGS: 25 17:50:05 -118.595827 0.096641 BFGS: 26 17:50:06 -118.602141 0.093288 BFGS: 27 17:50:06 -118.605604 0.085879 BFGS: 28 17:50:06 -118.609857 0.104474 BFGS: 29 17:50:07 -118.616001 0.111819 BFGS: 30 17:50:07 -118.627132 0.112109 BFGS: 31 17:50:08 -118.641052 0.113620 BFGS: 32 17:50:08 -118.652129 0.132550 BFGS: 33 17:50:09 -118.659482 0.122515 BFGS: 34 17:50:09 -118.665358 0.092257 BFGS: 35 17:50:10 -118.670984 0.053787 BFGS: 36 17:50:10 -118.675351 0.030834 BFGS: 37 17:50:11 -118.676610 0.019255 BFGS: 38 17:50:11 -118.676821 0.013870 BFGS: 39 17:50:12 -118.676905 0.009471 BFGS: 40 17:50:12 -118.676987 0.005800 BFGS: 41 17:50:12 -118.677026 0.002785 BFGS: 42 17:50:13 -118.677033 0.001307 BFGS: 43 17:50:14 -118.677034 0.000902 BFGS: 44 17:50:14 -118.677034 0.000873 BFGS: 45 17:50:14 -118.677034 0.000860 BFGS: 46 17:50:14 -118.677034 0.000843 BFGS: 47 17:50:15 -118.677034 0.000800 BFGS: 48 17:50:15 -118.677034 0.000716 BFGS: 49 17:50:15 -118.677034 0.000820 BFGS: 50 17:50:15 -118.677034 0.000845 BFGS: 51 17:50:16 -118.677035 0.000674 BFGS: 52 17:50:16 -118.677035 0.000583 BFGS: 53 17:50:17 -118.677035 0.000251 BFGS: 54 17:50:17 -118.677035 0.000045 BFGS: 55 17:50:18 -118.677035 0.000010 BFGS: 56 17:50:19 -118.677035 0.000003 BFGS: 57 17:50:19 -118.677035 0.000002 BFGS: 58 17:50:20 -118.677035 0.000001 BFGS: 59 17:50:20 -118.677035 0.000000 BFGS: 60 17:50:21 -118.677035 0.000000 BFGS: 61 17:50:21 -118.677035 0.000000 Minimization converged after 61 steps. Maximum force component: 1.0764873787565225e-09 eV/Angstrom Maximum stress component: 1.854464697174494e-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 = [[4.03707925e-01 4.03707925e-01 4.20863803e-33] [5.96292075e-01 5.96292075e-01 0.00000000e+00] [9.62920749e-02 9.03707925e-01 5.00000000e-01] [9.03707925e-01 9.62920749e-02 5.00000000e-01] [4.76148598e-01 1.34897371e-01 4.48219950e-33] [5.23851402e-01 8.65102629e-01 0.00000000e+00] [3.65102629e-01 9.76148598e-01 5.00000000e-01] [6.34897371e-01 2.38514020e-02 5.00000000e-01] [2.38514020e-02 6.34897371e-01 5.00000000e-01] [9.76148598e-01 3.65102629e-01 5.00000000e-01] [1.34897371e-01 4.76148598e-01 0.00000000e+00] [8.65102629e-01 5.23851402e-01 0.00000000e+00] [7.59545297e-01 4.40693684e-02 1.63084724e-33] [2.40454703e-01 9.55930632e-01 0.00000000e+00] [4.55930632e-01 2.59545297e-01 5.00000000e-01] [5.44069368e-01 7.40454703e-01 5.00000000e-01] [7.40454703e-01 5.44069368e-01 5.00000000e-01] [2.59545297e-01 4.55930632e-01 5.00000000e-01] [4.40693684e-02 7.59545297e-01 0.00000000e+00] [9.55930632e-01 2.40454703e-01 6.98633913e-33] [2.00442256e-01 2.00442256e-01 2.52937642e-01] [7.99557744e-01 7.99557744e-01 2.52937642e-01] [2.99557744e-01 7.00442256e-01 7.52937642e-01] [7.00442256e-01 2.99557744e-01 7.52937642e-01] [2.99557744e-01 7.00442256e-01 2.47062358e-01] [7.00442256e-01 2.99557744e-01 2.47062358e-01] [2.00442256e-01 2.00442256e-01 7.47062358e-01] [7.99557744e-01 7.99557744e-01 7.47062358e-01]] cellpar = Cell([[8.455872841232834, 2.0654404058586304e-36, -1.3261189895085644e-31], [2.8009617978486128e-36, 8.45587284123283, 4.8960336175450864e-18], [-3.213087535600487e-32, 2.596145296675501e-18, 4.576135867108838]]) forces = [[-1.07648738e-09 -1.07648738e-09 -6.23324992e-28] [ 1.07648738e-09 1.07648738e-09 6.23296790e-28] [ 1.07648738e-09 -1.07648738e-09 -6.23296790e-28] [-1.07648738e-09 1.07648738e-09 6.23332043e-28] [ 1.27699652e-12 -5.96718946e-10 -3.45506144e-28] [-1.27699652e-12 5.96718946e-10 3.45449739e-28] [ 5.96718946e-10 1.27699652e-12 7.39393557e-31] [-5.96718946e-10 -1.27699652e-12 -7.39393557e-31] [-1.27699652e-12 -5.96718946e-10 -3.45477942e-28] [ 1.27699652e-12 5.96718946e-10 3.45492043e-28] [-5.96718946e-10 1.27699652e-12 7.39393557e-31] [ 5.96718946e-10 -1.27699652e-12 -7.39393557e-31] [ 8.39758753e-11 3.28100344e-10 1.89973329e-28] [-8.39758753e-11 -3.28100344e-10 -1.89973329e-28] [-3.28100344e-10 8.39758753e-11 4.86369598e-29] [ 3.28100344e-10 -8.39758753e-11 -4.86228585e-29] [-8.39758753e-11 3.28100344e-10 1.89945126e-28] [ 8.39758753e-11 -3.28100344e-10 -1.89945126e-28] [ 3.28100344e-10 8.39758753e-11 4.86228585e-29] [-3.28100344e-10 -8.39758753e-11 -4.86228585e-29] [ 1.57488119e-10 1.57488119e-10 1.65351174e-10] [-1.57488119e-10 -1.57488119e-10 1.65351174e-10] [-1.57488119e-10 1.57488119e-10 1.65351174e-10] [ 1.57488119e-10 -1.57488119e-10 1.65351174e-10] [-1.57488119e-10 1.57488119e-10 -1.65351174e-10] [ 1.57488119e-10 -1.57488119e-10 -1.65351174e-10] [ 1.57488119e-10 1.57488119e-10 -1.65351174e-10] [-1.57488119e-10 -1.57488119e-10 -1.65351174e-10]] stress = [ 1.33502445e-11 1.33502445e-11 -1.85446470e-11 -2.42682893e-27 4.37991623e-34 2.23110430e-50] energy per atom = -4.238465411559945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0