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 10:54:42 -106.199705 1.406167 BFGS: 1 10:54:43 -106.456886 1.417382 BFGS: 2 10:54:44 -106.844982 1.417760 BFGS: 3 10:54:44 -107.069245 1.399189 BFGS: 4 10:54:45 -107.227957 1.371952 BFGS: 5 10:54:45 -107.364384 1.340983 BFGS: 6 10:54:46 -107.493829 1.307727 BFGS: 7 10:54:46 -107.620908 1.272649 BFGS: 8 10:54:47 -107.746735 1.236082 BFGS: 9 10:54:47 -107.871418 1.198052 BFGS: 10 10:54:48 -107.994802 1.158481 BFGS: 11 10:54:48 -108.116678 1.117597 BFGS: 12 10:54:49 -108.236830 1.075456 BFGS: 13 10:54:49 -108.355024 1.032259 BFGS: 14 10:54:50 -108.470989 0.987804 BFGS: 15 10:54:50 -108.584418 0.942091 BFGS: 16 10:54:50 -108.694972 0.895271 BFGS: 17 10:54:51 -108.802263 0.847395 BFGS: 18 10:54:51 -108.905841 0.798390 BFGS: 19 10:54:52 -109.005284 0.748139 BFGS: 20 10:54:52 -109.100106 0.697366 BFGS: 21 10:54:52 -109.189812 0.644558 BFGS: 22 10:54:53 -109.273912 0.590300 BFGS: 23 10:54:53 -109.351904 0.534707 BFGS: 24 10:54:54 -109.423264 0.477742 BFGS: 25 10:54:54 -109.487483 0.419535 BFGS: 26 10:54:54 -109.544027 0.359837 BFGS: 27 10:54:55 -109.592405 0.298760 BFGS: 28 10:54:55 -109.632107 0.236908 BFGS: 29 10:54:55 -109.662622 0.179023 BFGS: 30 10:54:56 -109.683460 0.132994 BFGS: 31 10:54:56 -109.694188 0.174954 BFGS: 32 10:54:57 -109.696401 0.185891 BFGS: 33 10:54:57 -109.698785 0.185110 BFGS: 34 10:54:58 -109.704021 0.164757 BFGS: 35 10:54:58 -109.709620 0.152725 BFGS: 36 10:54:58 -109.716204 0.173714 BFGS: 37 10:54:59 -109.723733 0.165598 BFGS: 38 10:54:59 -109.732902 0.139203 BFGS: 39 10:55:00 -109.743566 0.104658 BFGS: 40 10:55:00 -109.754767 0.095349 BFGS: 41 10:55:00 -109.762553 0.106968 BFGS: 42 10:55:01 -109.764909 0.094912 BFGS: 43 10:55:01 -109.766102 0.078994 BFGS: 44 10:55:01 -109.767252 0.064395 BFGS: 45 10:55:02 -109.768471 0.057898 BFGS: 46 10:55:02 -109.769895 0.061872 BFGS: 47 10:55:02 -109.771027 0.073437 BFGS: 48 10:55:03 -109.772087 0.084410 BFGS: 49 10:55:03 -109.773634 0.091168 BFGS: 50 10:55:03 -109.776221 0.085891 BFGS: 51 10:55:04 -109.779318 0.057493 BFGS: 52 10:55:04 -109.781258 0.025857 BFGS: 53 10:55:04 -109.781721 0.012471 BFGS: 54 10:55:04 -109.781766 0.004802 BFGS: 55 10:55:05 -109.781772 0.002380 BFGS: 56 10:55:05 -109.781774 0.000711 BFGS: 57 10:55:05 -109.781774 0.000305 BFGS: 58 10:55:06 -109.781774 0.000147 BFGS: 59 10:55:06 -109.781774 0.000054 BFGS: 60 10:55:07 -109.781774 0.000030 BFGS: 61 10:55:07 -109.781774 0.000011 BFGS: 62 10:55:07 -109.781774 0.000003 BFGS: 63 10:55:08 -109.781774 0.000001 BFGS: 64 10:55:08 -109.781774 0.000000 BFGS: 65 10:55:09 -109.781774 0.000000 BFGS: 66 10:55:09 -109.781774 0.000000 BFGS: 67 10:55:09 -109.781774 0.000000 BFGS: 68 10:55:10 -109.781774 0.000000 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