element(s): ['Co', 'V'] AFLOW prototype label: A3B_oC16_63_cg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5539', '1.7369416', '0.73841805', '0.83561258', '0.33287364', '0.74675429', '0.58165123'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'V'] representative atom coordinates = [[0. 0.83561258 0.25 ] [0.24675429 0.08165123 0.25 ] [0. 0.33287364 0.25 ]] spacegroup = 63 cell = [[5.5539, 0, 0], [0, 9.6468, 0], [0, 0, 4.1011]] ========================================= Step Time Energy fmax BFGS: 0 16:26:39 -197.694380 8.651403 BFGS: 1 16:26:39 -202.513708 6.671039 BFGS: 2 16:26:40 -205.312069 6.359913 BFGS: 3 16:26:40 -206.963237 5.758510 BFGS: 4 16:26:40 -207.993509 5.023142 BFGS: 5 16:26:41 -208.653268 4.239325 BFGS: 6 16:26:41 -209.093276 3.445796 BFGS: 7 16:26:42 -209.404294 2.679407 BFGS: 8 16:26:42 -209.633814 1.954874 BFGS: 9 16:26:42 -209.801731 1.241516 BFGS: 10 16:26:43 -209.916949 0.787058 BFGS: 11 16:26:43 -209.984103 1.103596 BFGS: 12 16:26:43 -210.018276 1.151119 BFGS: 13 16:26:44 -210.046000 0.929535 BFGS: 14 16:26:44 -210.073211 0.408580 BFGS: 15 16:26:45 -210.079124 0.176791 BFGS: 16 16:26:45 -210.080665 0.065456 BFGS: 17 16:26:45 -210.080922 0.017175 BFGS: 18 16:26:46 -210.080935 0.008870 BFGS: 19 16:26:46 -210.080938 0.009807 BFGS: 20 16:26:47 -210.080953 0.014655 BFGS: 21 16:26:47 -210.080988 0.021867 BFGS: 22 16:26:47 -210.081118 0.052110 BFGS: 23 16:26:48 -210.081965 0.173158 BFGS: 24 16:26:48 -210.082581 0.280541 BFGS: 25 16:26:49 -210.084211 0.371974 BFGS: 26 16:26:49 -210.084776 0.524135 BFGS: 27 16:26:50 -210.083447 0.708498 BFGS: 28 16:26:50 -210.090434 0.582599 BFGS: 29 16:26:50 -210.095863 0.692781 BFGS: 30 16:26:51 -210.103667 0.916726 BFGS: 31 16:26:51 -210.110205 1.123578 BFGS: 32 16:26:52 -210.121185 1.356508 BFGS: 33 16:26:52 -210.133554 1.583050 BFGS: 34 16:26:53 -210.153505 1.813329 BFGS: 35 16:26:53 -210.171707 2.025543 BFGS: 36 16:26:53 -210.212476 2.106260 BFGS: 37 16:26:54 -210.234099 2.210785 BFGS: 38 16:26:54 -210.300579 1.891271 BFGS: 39 16:26:54 -210.391190 1.224837 BFGS: 40 16:26:55 -210.449828 0.629565 BFGS: 41 16:26:55 -210.479253 0.288501 BFGS: 42 16:26:55 -210.488858 0.147672 BFGS: 43 16:26:55 -210.491591 0.158650 BFGS: 44 16:26:56 -210.494490 0.087496 BFGS: 45 16:26:56 -210.494972 0.028677 BFGS: 46 16:26:56 -210.495027 0.014181 BFGS: 47 16:26:57 -210.495044 0.004942 BFGS: 48 16:26:57 -210.495045 0.001679 BFGS: 49 16:26:58 -210.495045 0.000145 BFGS: 50 16:26:58 -210.495045 0.000011 BFGS: 51 16:26:59 -210.495045 0.000003 BFGS: 52 16:26:59 -210.495045 0.000000 BFGS: 53 16:26:59 -210.495045 0.000000 BFGS: 54 16:26:59 -210.495045 0.000000 BFGS: 55 16:27:00 -210.495045 0.000000 Minimization converged after 55 steps. Maximum force component: 3.181310769732291e-09 eV/Angstrom Maximum stress component: 7.813675477535555e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'V', 'V', 'V', 'V'] basis = [[4.81012288e-35 8.67478007e-01 2.50000000e-01] [2.55361957e-35 1.32521993e-01 7.50000000e-01] [5.00000000e-01 3.67478007e-01 2.50000000e-01] [5.00000000e-01 6.32521993e-01 7.50000000e-01] [2.56597810e-01 6.79193721e-02 2.50000000e-01] [7.43402190e-01 9.32080628e-01 7.50000000e-01] [7.43402190e-01 6.79193721e-02 2.50000000e-01] [2.56597810e-01 9.32080628e-01 7.50000000e-01] [7.56597810e-01 5.67919372e-01 2.50000000e-01] [2.43402190e-01 4.32080628e-01 7.50000000e-01] [2.43402190e-01 5.67919372e-01 2.50000000e-01] [7.56597810e-01 4.32080628e-01 7.50000000e-01] [7.00888417e-37 3.07597419e-01 2.50000000e-01] [0.00000000e+00 6.92402581e-01 7.50000000e-01] [5.00000000e-01 8.07597419e-01 2.50000000e-01] [5.00000000e-01 1.92402581e-01 7.50000000e-01]] cellpar = Cell([[5.1315405765624, -2.5521421526249146e-36, 0.0], [8.814676662857984e-36, 9.857922243874636, 0.0], [0.0, 0.0, 4.0531347646128175]]) forces = [[-4.85594850e-46 -5.43066576e-10 0.00000000e+00] [ 4.85594850e-46 5.43066576e-10 0.00000000e+00] [-4.85594850e-46 -5.43066576e-10 0.00000000e+00] [ 4.85594850e-46 5.43066576e-10 0.00000000e+00] [-7.97930096e-10 9.22627551e-10 0.00000000e+00] [ 7.97930096e-10 -9.22627551e-10 0.00000000e+00] [ 7.97930096e-10 9.22627551e-10 1.99834972e-31] [-7.97930096e-10 -9.22627551e-10 -1.99834972e-31] [-7.97930096e-10 9.22627551e-10 0.00000000e+00] [ 7.97930096e-10 -9.22627551e-10 0.00000000e+00] [ 7.97930096e-10 9.22627551e-10 1.99834972e-31] [-7.97930096e-10 -9.22627551e-10 -1.99834972e-31] [-2.84463857e-45 -3.18131077e-09 0.00000000e+00] [ 2.84463857e-45 3.18131077e-09 0.00000000e+00] [-2.84463857e-45 -3.18131077e-09 0.00000000e+00] [ 2.84463857e-45 3.18131077e-09 0.00000000e+00]] stress = [-7.81367548e-11 1.68125219e-11 -6.18933592e-11 0.00000000e+00 0.00000000e+00 -9.74646877e-34] energy per atom = -13.155940311250415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0