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 10:54:37 -99.206684 1.146102 BFGS: 1 10:54:38 -99.438539 1.158581 BFGS: 2 10:54:38 -99.812875 1.165519 BFGS: 3 10:54:39 -99.976491 1.148197 BFGS: 4 10:54:39 -100.088014 1.117207 BFGS: 5 10:54:40 -100.195603 1.093998 BFGS: 6 10:54:40 -100.304290 1.074000 BFGS: 7 10:54:40 -100.410859 1.043931 BFGS: 8 10:54:41 -100.516113 1.003694 BFGS: 9 10:54:41 -100.618287 0.961477 BFGS: 10 10:54:42 -100.717555 0.923111 BFGS: 11 10:54:42 -100.813068 0.877541 BFGS: 12 10:54:43 -100.905898 0.830522 BFGS: 13 10:54:43 -100.995857 0.782133 BFGS: 14 10:54:43 -101.082730 0.732423 BFGS: 15 10:54:44 -101.166932 0.687113 BFGS: 16 10:54:44 -101.246572 0.635008 BFGS: 17 10:54:45 -101.322580 0.581587 BFGS: 18 10:54:45 -101.395244 0.535062 BFGS: 19 10:54:46 -101.461761 0.490408 BFGS: 20 10:54:46 -101.523381 0.459974 BFGS: 21 10:54:46 -101.579917 0.422635 BFGS: 22 10:54:47 -101.629915 0.381039 BFGS: 23 10:54:47 -101.674323 0.338938 BFGS: 24 10:54:47 -101.712198 0.280130 BFGS: 25 10:54:48 -101.742038 0.213150 BFGS: 26 10:54:48 -101.762939 0.156230 BFGS: 27 10:54:48 -101.773979 0.193220 BFGS: 28 10:54:49 -101.776548 0.196616 BFGS: 29 10:54:49 -101.780955 0.185481 BFGS: 30 10:54:50 -101.785906 0.156258 BFGS: 31 10:54:50 -101.791208 0.142889 BFGS: 32 10:54:50 -101.798195 0.168630 BFGS: 33 10:54:51 -101.808026 0.177098 BFGS: 34 10:54:51 -101.819874 0.156432 BFGS: 35 10:54:51 -101.833477 0.109454 BFGS: 36 10:54:52 -101.846327 0.090466 BFGS: 37 10:54:52 -101.855324 0.097574 BFGS: 38 10:54:53 -101.859531 0.089955 BFGS: 39 10:54:53 -101.861840 0.074871 BFGS: 40 10:54:53 -101.863679 0.064271 BFGS: 41 10:54:54 -101.865719 0.062550 BFGS: 42 10:54:54 -101.866821 0.072880 BFGS: 43 10:54:54 -101.867539 0.085530 BFGS: 44 10:54:54 -101.868167 0.093292 BFGS: 45 10:54:55 -101.869440 0.098386 BFGS: 46 10:54:55 -101.871705 0.091630 BFGS: 47 10:54:55 -101.874728 0.061577 BFGS: 48 10:54:56 -101.876763 0.020105 BFGS: 49 10:54:56 -101.877271 0.005790 BFGS: 50 10:54:56 -101.877311 0.002477 BFGS: 51 10:54:57 -101.877312 0.001382 BFGS: 52 10:54:57 -101.877313 0.000733 BFGS: 53 10:54:57 -101.877313 0.000136 BFGS: 54 10:54:58 -101.877313 0.000041 BFGS: 55 10:54:58 -101.877313 0.000017 BFGS: 56 10:54:58 -101.877313 0.000009 BFGS: 57 10:54:59 -101.877313 0.000002 BFGS: 58 10:54:59 -101.877313 0.000001 BFGS: 59 10:54:59 -101.877313 0.000000 BFGS: 60 10:54:59 -101.877313 0.000000 BFGS: 61 10:55:00 -101.877313 0.000000 BFGS: 62 10:55:00 -101.877313 0.000000 Minimization converged after 62 steps. Maximum force component: 5.219424944438898e-09 eV/Angstrom Maximum stress component: 4.391720135716804e-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 3.28238345e-33] [5.92870806e-01 5.92870806e-01 0.00000000e+00] [9.28708059e-02 9.07129194e-01 5.00000000e-01] [9.07129194e-01 9.28708059e-02 5.00000000e-01] [4.83813000e-01 1.34834189e-01 4.34915807e-33] [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 1.72325131e-33] [8.65165811e-01 5.16187000e-01 0.00000000e+00] [7.76293062e-01 2.84050272e-02 0.00000000e+00] [2.23706938e-01 9.71594973e-01 4.10297931e-33] [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 1.80531090e-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([[8.66577631216331, -1.4322986337539894e-36, -3.643285134228925e-31], [-1.407398516427912e-35, 8.66577631216331, -6.84864019488687e-18], [-6.259382093952633e-32, -3.73098209155248e-18, 4.693979175783795]]) forces = [[-5.21942494e-09 -5.21942494e-09 4.12495802e-27] [ 5.21942494e-09 5.21942494e-09 -4.12495802e-27] [ 5.21942494e-09 -5.21942494e-09 4.12495802e-27] [-5.21942494e-09 5.21942494e-09 -4.12495802e-27] [-1.22990987e-09 1.55816902e-09 -1.23140593e-27] [ 1.22990987e-09 -1.55816902e-09 1.23146378e-27] [-1.55816902e-09 -1.22990987e-09 9.72008726e-28] [ 1.55816902e-09 1.22990987e-09 -9.72008726e-28] [ 1.22990987e-09 1.55816902e-09 -1.23149271e-27] [-1.22990987e-09 -1.55816902e-09 1.23137700e-27] [ 1.55816902e-09 -1.22990987e-09 9.72008726e-28] [-1.55816902e-09 1.22990987e-09 -9.72008726e-28] [ 2.23354087e-11 -8.86749690e-10 7.00806177e-28] [-2.23354087e-11 8.86749690e-10 -7.00748320e-28] [ 8.86749690e-10 2.23354087e-11 -1.76808013e-29] [-8.86749690e-10 -2.23354087e-11 1.76229436e-29] [-2.23354087e-11 -8.86749690e-10 7.00748320e-28] [ 2.23354087e-11 8.86749690e-10 -7.00806177e-28] [-8.86749690e-10 2.23354087e-11 -1.76518724e-29] [ 8.86749690e-10 -2.23354087e-11 1.76518724e-29] [ 4.96468392e-10 4.96468392e-10 -4.63135863e-09] [-4.96468392e-10 -4.96468392e-10 -4.63135863e-09] [-4.96468392e-10 4.96468392e-10 -4.63135863e-09] [ 4.96468392e-10 -4.96468392e-10 -4.63135863e-09] [-4.96468392e-10 4.96468392e-10 4.63135863e-09] [ 4.96468392e-10 -4.96468392e-10 4.63135863e-09] [ 4.96468392e-10 4.96468392e-10 4.63135863e-09] [-4.96468392e-10 -4.96468392e-10 4.63135863e-09]] stress = [-2.56686702e-11 -2.56686702e-11 4.39172014e-11 5.63536140e-27 -5.14116942e-43 -9.51345328e-60] energy per atom = -3.638475461990463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0