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_1959LowCutoff_Fe__MO_331285495617_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 -99.206684 1.146102 BFGS: 1 16:53:50 -99.438539 1.158581 BFGS: 2 16:53:50 -99.812875 1.165519 BFGS: 3 16:53:50 -99.976491 1.148197 BFGS: 4 16:53:50 -100.088014 1.117207 BFGS: 5 16:53:51 -100.195603 1.093998 BFGS: 6 16:53:51 -100.304290 1.074000 BFGS: 7 16:53:51 -100.410859 1.043931 BFGS: 8 16:53:51 -100.516113 1.003694 BFGS: 9 16:53:51 -100.618287 0.961477 BFGS: 10 16:53:51 -100.717555 0.923111 BFGS: 11 16:53:51 -100.813068 0.877541 BFGS: 12 16:53:51 -100.905898 0.830522 BFGS: 13 16:53:51 -100.995857 0.782133 BFGS: 14 16:53:51 -101.082730 0.732423 BFGS: 15 16:53:51 -101.166932 0.687113 BFGS: 16 16:53:51 -101.246572 0.635008 BFGS: 17 16:53:51 -101.322580 0.581587 BFGS: 18 16:53:51 -101.395244 0.535062 BFGS: 19 16:53:51 -101.461761 0.490408 BFGS: 20 16:53:51 -101.523381 0.459974 BFGS: 21 16:53:51 -101.579917 0.422635 BFGS: 22 16:53:51 -101.629915 0.381039 BFGS: 23 16:53:51 -101.674323 0.338938 BFGS: 24 16:53:51 -101.712198 0.280130 BFGS: 25 16:53:51 -101.742038 0.213150 BFGS: 26 16:53:51 -101.762939 0.156230 BFGS: 27 16:53:51 -101.773979 0.193220 BFGS: 28 16:53:51 -101.776548 0.196616 BFGS: 29 16:53:51 -101.780955 0.185481 BFGS: 30 16:53:51 -101.785906 0.156258 BFGS: 31 16:53:51 -101.791208 0.142889 BFGS: 32 16:53:51 -101.798195 0.168630 BFGS: 33 16:53:51 -101.808026 0.177098 BFGS: 34 16:53:51 -101.819874 0.156432 BFGS: 35 16:53:51 -101.833477 0.109454 BFGS: 36 16:53:51 -101.846327 0.090466 BFGS: 37 16:53:51 -101.855324 0.097574 BFGS: 38 16:53:51 -101.859531 0.089955 BFGS: 39 16:53:51 -101.861840 0.074871 BFGS: 40 16:53:51 -101.863679 0.064271 BFGS: 41 16:53:51 -101.865719 0.062550 BFGS: 42 16:53:51 -101.866821 0.072880 BFGS: 43 16:53:51 -101.867539 0.085530 BFGS: 44 16:53:52 -101.868167 0.093292 BFGS: 45 16:53:52 -101.869440 0.098386 BFGS: 46 16:53:52 -101.871705 0.091630 BFGS: 47 16:53:52 -101.874728 0.061577 BFGS: 48 16:53:52 -101.876763 0.020105 BFGS: 49 16:53:52 -101.877271 0.005790 BFGS: 50 16:53:52 -101.877311 0.002477 BFGS: 51 16:53:52 -101.877312 0.001382 BFGS: 52 16:53:52 -101.877313 0.000733 BFGS: 53 16:53:53 -101.877313 0.000136 BFGS: 54 16:53:53 -101.877313 0.000041 BFGS: 55 16:53:53 -101.877313 0.000017 BFGS: 56 16:53:53 -101.877313 0.000009 BFGS: 57 16:53:53 -101.877313 0.000002 BFGS: 58 16:53:53 -101.877313 0.000001 BFGS: 59 16:53:53 -101.877313 0.000000 BFGS: 60 16:53:53 -101.877313 0.000000 BFGS: 61 16:53:53 -101.877313 0.000000 BFGS: 62 16:53:53 -101.877313 0.000000 Minimization converged after 62 steps. Maximum force component: 5.219423993430963e-09 eV/Angstrom Maximum stress component: 4.3914388142736483e-11 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 = [[4.07129194e-01 4.07129194e-01 0.00000000e+00] [5.92870806e-01 5.92870806e-01 6.56476690e-34] [9.28708059e-02 9.07129194e-01 5.00000000e-01] [9.07129194e-01 9.28708059e-02 5.00000000e-01] [4.83813000e-01 1.34834189e-01 0.00000000e+00] [5.16187000e-01 8.65165811e-01 0.00000000e+00] [3.65165811e-01 9.83813000e-01 5.00000000e-01] [6.34834189e-01 1.61870005e-02 5.00000000e-01] [1.61870005e-02 6.34834189e-01 5.00000000e-01] [9.83813000e-01 3.65165811e-01 5.00000000e-01] [1.34834189e-01 4.83813000e-01 0.00000000e+00] [8.65165811e-01 5.16187000e-01 1.64119172e-33] [7.76293062e-01 2.84050272e-02 8.20595862e-35] [2.23706938e-01 9.71594973e-01 0.00000000e+00] [4.71594973e-01 2.76293062e-01 5.00000000e-01] [5.28405027e-01 7.23706938e-01 5.00000000e-01] [7.23706938e-01 5.28405027e-01 5.00000000e-01] [2.76293062e-01 4.71594973e-01 5.00000000e-01] [2.84050272e-02 7.76293062e-01 1.96943007e-33] [9.71594973e-01 2.23706938e-01 0.00000000e+00] [2.13081894e-01 2.13081894e-01 2.56435500e-01] [7.86918106e-01 7.86918106e-01 2.56435500e-01] [2.86918106e-01 7.13081894e-01 7.56435500e-01] [7.13081894e-01 2.86918106e-01 7.56435500e-01] [2.86918106e-01 7.13081894e-01 2.43564500e-01] [7.13081894e-01 2.86918106e-01 2.43564500e-01] [2.13081894e-01 2.13081894e-01 7.43564500e-01] [7.86918106e-01 7.86918106e-01 7.43564500e-01]] cellpar = Cell([[8.665776312163304, -6.194641819243404e-36, -5.634133041457458e-32], [-1.3158538322202006e-35, 8.665776312163313, -2.1483262729148643e-17], [-1.9749711808766144e-32, -1.1335161359769815e-17, 4.693979175783789]]) forces = [[-5.21942399e-09 -5.21942399e-09 1.29394359e-26] [ 5.21942399e-09 5.21942399e-09 -1.29394359e-26] [ 5.21942399e-09 -5.21942399e-09 1.29394359e-26] [-5.21942399e-09 5.21942399e-09 -1.29394359e-26] [-1.22991553e-09 1.55816883e-09 -3.86284496e-27] [ 1.22991553e-09 -1.55816883e-09 3.86296067e-27] [-1.55816883e-09 -1.22991553e-09 3.04901674e-27] [ 1.55816883e-09 1.22991553e-09 -3.04913246e-27] [ 1.22991553e-09 1.55816883e-09 -3.86296067e-27] [-1.22991553e-09 -1.55816883e-09 3.86284496e-27] [ 1.55816883e-09 -1.22991553e-09 3.04919032e-27] [-1.55816883e-09 1.22991553e-09 -3.04895889e-27] [ 2.23369523e-11 -8.86749387e-10 2.19833392e-27] [-2.23369523e-11 8.86749387e-10 -2.19833392e-27] [ 8.86749387e-10 2.23369523e-11 -5.53753753e-29] [-8.86749387e-10 -2.23369523e-11 5.53753753e-29] [-2.23369523e-11 -8.86749387e-10 2.19837009e-27] [ 2.23369523e-11 8.86749387e-10 -2.19836285e-27] [-8.86749387e-10 2.23369523e-11 -5.53753753e-29] [ 8.86749387e-10 -2.23369523e-11 5.53753753e-29] [ 4.96469538e-10 4.96469538e-10 -4.63137415e-09] [-4.96469538e-10 -4.96469538e-10 -4.63137415e-09] [-4.96469538e-10 4.96469538e-10 -4.63137415e-09] [ 4.96469538e-10 -4.96469538e-10 -4.63137415e-09] [-4.96469538e-10 4.96469538e-10 4.63137415e-09] [ 4.96469538e-10 -4.96469538e-10 4.63137415e-09] [ 4.96469538e-10 4.96469538e-10 4.63137415e-09] [-4.96469538e-10 -4.96469538e-10 4.63137415e-09]] stress = [-2.56694595e-11 -2.56694595e-11 4.39143881e-11 -2.62040920e-27 4.54530557e-34 2.73342398e-50] energy per atom = -3.6384754619904602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0