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: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004 ==== 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 16:53:50 -106.199705 1.406167 BFGS: 1 16:53:50 -106.456886 1.417382 BFGS: 2 16:53:50 -106.844982 1.417760 BFGS: 3 16:53:50 -107.069245 1.399189 BFGS: 4 16:53:50 -107.227957 1.371952 BFGS: 5 16:53:50 -107.364384 1.340983 BFGS: 6 16:53:51 -107.493829 1.307727 BFGS: 7 16:53:51 -107.620908 1.272649 BFGS: 8 16:53:51 -107.746735 1.236082 BFGS: 9 16:53:51 -107.871418 1.198052 BFGS: 10 16:53:51 -107.994802 1.158481 BFGS: 11 16:53:51 -108.116678 1.117597 BFGS: 12 16:53:51 -108.236830 1.075456 BFGS: 13 16:53:51 -108.355024 1.032259 BFGS: 14 16:53:51 -108.470989 0.987804 BFGS: 15 16:53:51 -108.584418 0.942091 BFGS: 16 16:53:51 -108.694972 0.895271 BFGS: 17 16:53:51 -108.802263 0.847395 BFGS: 18 16:53:51 -108.905841 0.798390 BFGS: 19 16:53:51 -109.005284 0.748139 BFGS: 20 16:53:51 -109.100106 0.697366 BFGS: 21 16:53:51 -109.189812 0.644558 BFGS: 22 16:53:51 -109.273912 0.590300 BFGS: 23 16:53:51 -109.351904 0.534707 BFGS: 24 16:53:51 -109.423264 0.477742 BFGS: 25 16:53:51 -109.487483 0.419535 BFGS: 26 16:53:51 -109.544027 0.359837 BFGS: 27 16:53:51 -109.592405 0.298760 BFGS: 28 16:53:52 -109.632107 0.236908 BFGS: 29 16:53:52 -109.662622 0.179023 BFGS: 30 16:53:52 -109.683460 0.132994 BFGS: 31 16:53:52 -109.694188 0.174954 BFGS: 32 16:53:52 -109.696401 0.185891 BFGS: 33 16:53:52 -109.698785 0.185110 BFGS: 34 16:53:53 -109.704021 0.164757 BFGS: 35 16:53:53 -109.709620 0.152725 BFGS: 36 16:53:53 -109.716204 0.173714 BFGS: 37 16:53:53 -109.723733 0.165598 BFGS: 38 16:53:53 -109.732902 0.139203 BFGS: 39 16:53:54 -109.743566 0.104658 BFGS: 40 16:53:54 -109.754767 0.095349 BFGS: 41 16:53:54 -109.762553 0.106968 BFGS: 42 16:53:54 -109.764909 0.094912 BFGS: 43 16:53:54 -109.766102 0.078994 BFGS: 44 16:53:55 -109.767252 0.064395 BFGS: 45 16:53:55 -109.768471 0.057898 BFGS: 46 16:53:55 -109.769895 0.061872 BFGS: 47 16:53:55 -109.771027 0.073437 BFGS: 48 16:53:55 -109.772087 0.084410 BFGS: 49 16:53:55 -109.773634 0.091168 BFGS: 50 16:53:55 -109.776221 0.085891 BFGS: 51 16:53:56 -109.779318 0.057493 BFGS: 52 16:53:56 -109.781258 0.025857 BFGS: 53 16:53:56 -109.781721 0.012471 BFGS: 54 16:53:56 -109.781766 0.004802 BFGS: 55 16:53:56 -109.781772 0.002380 BFGS: 56 16:53:56 -109.781774 0.000711 BFGS: 57 16:53:56 -109.781774 0.000305 BFGS: 58 16:53:56 -109.781774 0.000147 BFGS: 59 16:53:56 -109.781774 0.000054 BFGS: 60 16:53:56 -109.781774 0.000030 BFGS: 61 16:53:56 -109.781774 0.000011 BFGS: 62 16:53:57 -109.781774 0.000003 BFGS: 63 16:53:57 -109.781774 0.000001 BFGS: 64 16:53:57 -109.781774 0.000000 BFGS: 65 16:53:57 -109.781774 0.000000 BFGS: 66 16:53:57 -109.781774 0.000000 BFGS: 67 16:53:57 -109.781774 0.000000 BFGS: 68 16:53:57 -109.781774 0.000000 Minimization converged after 68 steps. Maximum force component: 5.002493737788883e-09 eV/Angstrom Maximum stress component: 1.10113741100923e-10 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 = [[4.07150867e-01 4.07150867e-01 0.00000000e+00] [5.92849133e-01 5.92849133e-01 6.61064690e-33] [9.28491329e-02 9.07150867e-01 5.00000000e-01] [9.07150867e-01 9.28491329e-02 5.00000000e-01] [4.83422792e-01 1.34719800e-01 0.00000000e+00] [5.16577208e-01 8.65280200e-01 5.28851752e-33] [3.65280200e-01 9.83422792e-01 5.00000000e-01] [6.34719800e-01 1.65772080e-02 5.00000000e-01] [1.65772080e-02 6.34719800e-01 5.00000000e-01] [9.83422792e-01 3.65280200e-01 5.00000000e-01] [1.34719800e-01 4.83422792e-01 1.52044879e-32] [8.65280200e-01 5.16577208e-01 0.00000000e+00] [7.76102394e-01 2.89520646e-02 2.35504296e-33] [2.23897606e-01 9.71047935e-01 0.00000000e+00] [4.71047935e-01 2.76102394e-01 5.00000000e-01] [5.28952065e-01 7.23897606e-01 5.00000000e-01] [7.23897606e-01 5.28952065e-01 5.00000000e-01] [2.76102394e-01 4.71047935e-01 5.00000000e-01] [2.89520646e-02 7.76102394e-01 0.00000000e+00] [9.71047935e-01 2.23897606e-01 9.75070417e-33] [2.12435879e-01 2.12435879e-01 2.56490700e-01] [7.87564121e-01 7.87564121e-01 2.56490700e-01] [2.87564121e-01 7.12435879e-01 7.56490700e-01] [7.12435879e-01 2.87564121e-01 7.56490700e-01] [2.87564121e-01 7.12435879e-01 2.43509300e-01] [7.12435879e-01 2.87564121e-01 2.43509300e-01] [2.12435879e-01 2.12435879e-01 7.43509300e-01] [7.87564121e-01 7.87564121e-01 7.43509300e-01]] cellpar = Cell([[8.600534411743567, -2.5107521941105265e-35, 1.3405642998764395e-31], [-5.477989972382761e-36, 8.600534411743585, -1.778300783474848e-17], [4.292897062551976e-32, -9.061039588417396e-18, 4.661401462852869]]) forces = [[ 3.57300068e-09 3.57300068e-09 -7.38776174e-27] [-3.57300068e-09 -3.57300068e-09 7.38776174e-27] [-3.57300068e-09 3.57300068e-09 -7.38776174e-27] [ 3.57300068e-09 -3.57300068e-09 7.38776174e-27] [ 5.00249374e-09 -4.53383178e-09 9.37443678e-27] [-5.00249374e-09 4.53383178e-09 -9.37446551e-27] [ 4.53383178e-09 5.00249374e-09 -1.03434144e-26] [-4.53383178e-09 -5.00249374e-09 1.03435293e-26] [-5.00249374e-09 -4.53383178e-09 9.37449424e-27] [ 5.00249374e-09 4.53383178e-09 -9.37446551e-27] [-4.53383178e-09 5.00249374e-09 -1.03433856e-26] [ 4.53383178e-09 -5.00249374e-09 1.03434144e-26] [ 4.50057146e-09 2.22564137e-09 -4.60187658e-27] [-4.50057146e-09 -2.22564137e-09 4.60174731e-27] [-2.22564137e-09 4.50057146e-09 -9.30566563e-27] [ 2.22564137e-09 -4.50057146e-09 9.30566563e-27] [-4.50057146e-09 2.22564137e-09 -4.60181913e-27] [ 4.50057146e-09 -2.22564137e-09 4.60187658e-27] [ 2.22564137e-09 4.50057146e-09 -9.30560818e-27] [-2.22564137e-09 -4.50057146e-09 9.30566563e-27] [-2.18702899e-09 -2.18702899e-09 9.84311275e-10] [ 2.18702899e-09 2.18702899e-09 9.84311275e-10] [ 2.18702899e-09 -2.18702899e-09 9.84311275e-10] [-2.18702899e-09 2.18702899e-09 9.84311275e-10] [ 2.18702899e-09 -2.18702899e-09 -9.84311275e-10] [-2.18702899e-09 2.18702899e-09 -9.84311275e-10] [-2.18702899e-09 -2.18702899e-09 -9.84311275e-10] [ 2.18702899e-09 2.18702899e-09 -9.84311275e-10]] stress = [ 7.99006246e-11 7.99006246e-11 1.10113741e-10 -3.98566172e-27 -1.53726422e-34 -2.77505167e-50] energy per atom = -3.9207776334977895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0