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 17:40:57 -106.199705 1.4062 BFGS: 1 17:40:57 -106.456886 1.4174 BFGS: 2 17:40:57 -106.844982 1.4178 BFGS: 3 17:40:57 -107.069245 1.3992 BFGS: 4 17:40:57 -107.227957 1.3720 BFGS: 5 17:40:57 -107.364384 1.3410 BFGS: 6 17:40:57 -107.493829 1.3077 BFGS: 7 17:40:57 -107.620908 1.2726 BFGS: 8 17:40:57 -107.746735 1.2361 BFGS: 9 17:40:57 -107.871418 1.1981 BFGS: 10 17:40:58 -107.994802 1.1585 BFGS: 11 17:40:58 -108.116678 1.1176 BFGS: 12 17:40:58 -108.236830 1.0755 BFGS: 13 17:40:58 -108.355024 1.0323 BFGS: 14 17:40:58 -108.470989 0.9878 BFGS: 15 17:40:58 -108.584418 0.9421 BFGS: 16 17:40:58 -108.694972 0.8953 BFGS: 17 17:40:58 -108.802263 0.8474 BFGS: 18 17:40:58 -108.905841 0.7984 BFGS: 19 17:40:58 -109.005284 0.7481 BFGS: 20 17:40:58 -109.100106 0.6974 BFGS: 21 17:40:58 -109.189812 0.6446 BFGS: 22 17:40:58 -109.273912 0.5903 BFGS: 23 17:40:58 -109.351904 0.5347 BFGS: 24 17:40:58 -109.423264 0.4777 BFGS: 25 17:40:58 -109.487483 0.4195 BFGS: 26 17:40:58 -109.544027 0.3598 BFGS: 27 17:40:58 -109.592405 0.2988 BFGS: 28 17:40:58 -109.632107 0.2369 BFGS: 29 17:40:58 -109.662622 0.1790 BFGS: 30 17:40:58 -109.683460 0.1330 BFGS: 31 17:40:58 -109.694188 0.1750 BFGS: 32 17:40:58 -109.696401 0.1859 BFGS: 33 17:40:58 -109.698785 0.1851 BFGS: 34 17:40:59 -109.704021 0.1648 BFGS: 35 17:40:59 -109.709620 0.1527 BFGS: 36 17:40:59 -109.716204 0.1737 BFGS: 37 17:40:59 -109.723733 0.1656 BFGS: 38 17:40:59 -109.732902 0.1392 BFGS: 39 17:40:59 -109.743566 0.1047 BFGS: 40 17:40:59 -109.754767 0.0953 BFGS: 41 17:40:59 -109.762553 0.1070 BFGS: 42 17:40:59 -109.764909 0.0949 BFGS: 43 17:40:59 -109.766102 0.0790 BFGS: 44 17:40:59 -109.767252 0.0644 BFGS: 45 17:40:59 -109.768471 0.0579 BFGS: 46 17:40:59 -109.769895 0.0619 BFGS: 47 17:40:59 -109.771027 0.0734 BFGS: 48 17:40:59 -109.772087 0.0844 BFGS: 49 17:40:59 -109.773634 0.0912 BFGS: 50 17:40:59 -109.776221 0.0859 BFGS: 51 17:40:59 -109.779318 0.0575 BFGS: 52 17:40:59 -109.781258 0.0259 BFGS: 53 17:41:00 -109.781721 0.0125 BFGS: 54 17:41:00 -109.781766 0.0048 BFGS: 55 17:41:00 -109.781772 0.0024 BFGS: 56 17:41:00 -109.781774 0.0007 BFGS: 57 17:41:00 -109.781774 0.0003 BFGS: 58 17:41:00 -109.781774 0.0001 BFGS: 59 17:41:00 -109.781774 0.0001 BFGS: 60 17:41:00 -109.781774 0.0000 BFGS: 61 17:41:00 -109.781774 0.0000 BFGS: 62 17:41:01 -109.781774 0.0000 BFGS: 63 17:41:01 -109.781774 0.0000 BFGS: 64 17:41:01 -109.781774 0.0000 BFGS: 65 17:41:01 -109.781774 0.0000 BFGS: 66 17:41:01 -109.781774 0.0000 BFGS: 67 17:41:01 -109.781774 0.0000 BFGS: 68 17:41:01 -109.781774 0.0000 Minimization converged after 68 steps. Maximum force component: 5.00250683457949e-09 eV/Angstrom Maximum stress component: 1.1011453621551043e-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 6.07353184e-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 6.04254443e-34] [5.16577208e-01 8.65280200e-01 0.00000000e+00] [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 0.00000000e+00] [8.65280200e-01 5.16577208e-01 0.00000000e+00] [7.76102394e-01 2.89520646e-02 0.00000000e+00] [2.23897606e-01 9.71047935e-01 1.23949629e-33] [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 2.56162567e-33] [9.71047935e-01 2.23897606e-01 0.00000000e+00] [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([[8.600534411743578, -9.045213591116592e-36, -1.3641538637670518e-31], [-1.3426881090209016e-35, 8.600534411743574, 1.1482015115932295e-18], [-7.422029825575928e-32, 9.445675725587902e-19, 4.66140146285287]]) forces = [[ 3.57303171e-09 3.57303171e-09 4.77012267e-28] [-3.57303171e-09 -3.57303171e-09 -4.77012267e-28] [-3.57303171e-09 3.57303171e-09 4.77012267e-28] [ 3.57303171e-09 -3.57303171e-09 -4.77012267e-28] [ 5.00250683e-09 -4.53384238e-09 -6.05312588e-28] [-5.00250683e-09 4.53384238e-09 6.05283860e-28] [ 4.53384238e-09 5.00250683e-09 6.67909666e-28] [-4.53384238e-09 -5.00250683e-09 -6.67794753e-28] [-5.00250683e-09 -4.53384238e-09 -6.05226404e-28] [ 5.00250683e-09 4.53384238e-09 6.05283860e-28] [-4.53384238e-09 5.00250683e-09 6.67852209e-28] [ 4.53384238e-09 -5.00250683e-09 -6.67909666e-28] [ 4.50057412e-09 2.22563097e-09 2.97244454e-28] [-4.50057412e-09 -2.22563097e-09 -2.97158270e-28] [-2.22563097e-09 4.50057412e-09 6.00842432e-28] [ 2.22563097e-09 -4.50057412e-09 -6.00727519e-28] [-4.50057412e-09 2.22563097e-09 2.97129542e-28] [ 4.50057412e-09 -2.22563097e-09 -2.97244454e-28] [ 2.22563097e-09 4.50057412e-09 6.00756247e-28] [-2.22563097e-09 -4.50057412e-09 -6.00899888e-28] [-2.18704111e-09 -2.18704111e-09 9.84313107e-10] [ 2.18704111e-09 2.18704111e-09 9.84313107e-10] [ 2.18704111e-09 -2.18704111e-09 9.84313107e-10] [-2.18704111e-09 2.18704111e-09 9.84313107e-10] [ 2.18704111e-09 -2.18704111e-09 -9.84313107e-10] [-2.18704111e-09 2.18704111e-09 -9.84313107e-10] [-2.18704111e-09 -2.18704111e-09 -9.84313107e-10] [ 2.18704111e-09 2.18704111e-09 -9.84313107e-10]] stress = [7.99008297e-11 7.99008297e-11 1.10114536e-10 2.87485240e-26 1.22981137e-33 2.22004133e-49] energy per atom = -3.9207776334977855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0