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: EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 ==== 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 17:39:51 -100.670690 1.0312 BFGS: 1 17:39:51 -100.770180 1.0215 BFGS: 2 17:39:51 -101.068843 0.9869 BFGS: 3 17:39:51 -101.327124 0.9502 BFGS: 4 17:39:51 -101.559265 0.9119 BFGS: 5 17:39:51 -101.773602 0.8733 BFGS: 6 17:39:51 -101.973650 0.8297 BFGS: 7 17:39:51 -102.158856 0.7793 BFGS: 8 17:39:51 -102.329940 0.7296 BFGS: 9 17:39:51 -102.488968 0.6815 BFGS: 10 17:39:51 -102.637684 0.6379 BFGS: 11 17:39:51 -102.774488 0.5826 BFGS: 12 17:39:51 -102.884203 0.4926 BFGS: 13 17:39:51 -102.964507 0.4777 BFGS: 14 17:39:51 -103.048093 0.5489 BFGS: 15 17:39:51 -103.153925 0.5135 BFGS: 16 17:39:51 -103.282172 0.5235 BFGS: 17 17:39:51 -103.409262 0.4919 BFGS: 18 17:39:51 -103.504858 0.5203 BFGS: 19 17:39:51 -103.573313 0.5357 BFGS: 20 17:39:51 -103.624703 0.5266 BFGS: 21 17:39:51 -103.666319 0.5026 BFGS: 22 17:39:51 -103.708492 0.4783 BFGS: 23 17:39:51 -103.749651 0.4569 BFGS: 24 17:39:51 -103.788579 0.4571 BFGS: 25 17:39:51 -103.823264 0.4220 BFGS: 26 17:39:51 -103.851583 0.4325 BFGS: 27 17:39:51 -103.886852 0.4720 BFGS: 28 17:39:51 -103.917833 0.4654 BFGS: 29 17:39:51 -103.946524 0.5092 BFGS: 30 17:39:51 -103.975105 0.5781 BFGS: 31 17:39:51 -104.003655 0.6182 BFGS: 32 17:39:51 -104.032245 0.6392 BFGS: 33 17:39:51 -104.060728 0.6477 BFGS: 34 17:39:51 -104.089087 0.6483 BFGS: 35 17:39:51 -104.117278 0.6443 BFGS: 36 17:39:51 -104.145395 0.6377 BFGS: 37 17:39:51 -104.173573 0.6303 BFGS: 38 17:39:51 -104.201979 0.6235 BFGS: 39 17:39:51 -104.230817 0.6186 BFGS: 40 17:39:51 -104.257540 0.6118 BFGS: 41 17:39:51 -104.292347 0.6161 BFGS: 42 17:39:51 -104.359437 0.6265 BFGS: 43 17:39:51 -104.478409 0.6423 BFGS: 44 17:39:51 -104.646644 0.6680 BFGS: 45 17:39:51 -104.838252 0.6485 BFGS: 46 17:39:51 -105.018745 0.5802 BFGS: 47 17:39:51 -105.176407 0.5980 BFGS: 48 17:39:51 -105.315448 0.6268 BFGS: 49 17:39:51 -105.442954 0.6450 BFGS: 50 17:39:52 -105.543872 0.6447 BFGS: 51 17:39:52 -105.625529 0.6479 BFGS: 52 17:39:52 -105.703229 0.6622 BFGS: 53 17:39:52 -105.781119 0.7075 BFGS: 54 17:39:52 -105.859465 0.8289 BFGS: 55 17:39:52 -105.938469 0.9324 BFGS: 56 17:39:52 -106.018174 1.0215 BFGS: 57 17:39:52 -106.098557 1.0994 BFGS: 58 17:39:52 -106.177514 1.1673 BFGS: 59 17:39:52 -106.251413 1.2154 BFGS: 60 17:39:52 -106.319613 1.2375 BFGS: 61 17:39:52 -106.383699 1.2334 BFGS: 62 17:39:52 -106.444870 1.2050 BFGS: 63 17:39:52 -106.503512 1.1527 BFGS: 64 17:39:52 -106.559421 1.0764 BFGS: 65 17:39:52 -106.612064 0.9771 BFGS: 66 17:39:52 -106.660980 0.8603 BFGS: 67 17:39:52 -106.705691 0.7275 BFGS: 68 17:39:52 -106.745342 0.5815 BFGS: 69 17:39:52 -106.778983 0.4237 BFGS: 70 17:39:52 -106.803392 0.3652 BFGS: 71 17:39:52 -106.818668 0.2990 BFGS: 72 17:39:52 -106.829799 0.2266 BFGS: 73 17:39:52 -106.840413 0.1490 BFGS: 74 17:39:52 -106.853785 0.1440 BFGS: 75 17:39:52 -106.872838 0.1791 BFGS: 76 17:39:52 -106.899901 0.1905 BFGS: 77 17:39:52 -106.925110 0.1983 BFGS: 78 17:39:52 -106.956328 0.1839 BFGS: 79 17:39:52 -106.977764 0.1984 BFGS: 80 17:39:52 -106.991522 0.1807 BFGS: 81 17:39:52 -106.998835 0.1413 BFGS: 82 17:39:52 -107.011918 0.0932 BFGS: 83 17:39:52 -107.023826 0.0790 BFGS: 84 17:39:52 -107.030909 0.0833 BFGS: 85 17:39:52 -107.034357 0.0598 BFGS: 86 17:39:52 -107.036568 0.0372 BFGS: 87 17:39:52 -107.037875 0.0625 BFGS: 88 17:39:52 -107.038440 0.0409 BFGS: 89 17:39:52 -107.038882 0.0247 BFGS: 90 17:39:52 -107.039041 0.0164 BFGS: 91 17:39:52 -107.039073 0.0107 BFGS: 92 17:39:52 -107.039079 0.0061 BFGS: 93 17:39:52 -107.039083 0.0038 BFGS: 94 17:39:52 -107.039084 0.0025 BFGS: 95 17:39:52 -107.039085 0.0008 BFGS: 96 17:39:52 -107.039085 0.0003 BFGS: 97 17:39:52 -107.039085 0.0000 BFGS: 98 17:39:52 -107.039085 0.0000 BFGS: 99 17:39:52 -107.039085 0.0000 BFGS: 100 17:39:52 -107.039085 0.0000 BFGS: 101 17:39:52 -107.039085 0.0000 BFGS: 102 17:39:52 -107.039085 0.0000 BFGS: 103 17:39:52 -107.039085 0.0000 Minimization converged after 103 steps. Maximum force component: 7.739524501696518e-09 eV/Angstrom Maximum stress component: 3.746392431250411e-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 = [[4.02460536e-01 4.02460536e-01 0.00000000e+00] [5.97539464e-01 5.97539464e-01 1.53385017e-32] [9.75394643e-02 9.02460536e-01 5.00000000e-01] [9.02460536e-01 9.75394643e-02 5.00000000e-01] [4.74225219e-01 1.34237352e-01 4.53183005e-33] [5.25774781e-01 8.65762648e-01 0.00000000e+00] [3.65762648e-01 9.74225219e-01 5.00000000e-01] [6.34237352e-01 2.57747811e-02 5.00000000e-01] [2.57747811e-02 6.34237352e-01 5.00000000e-01] [9.74225219e-01 3.65762648e-01 5.00000000e-01] [1.34237352e-01 4.74225219e-01 0.00000000e+00] [8.65762648e-01 5.25774781e-01 3.48602312e-33] [7.52523367e-01 5.02395723e-02 1.26368338e-32] [2.47476633e-01 9.49760428e-01 0.00000000e+00] [4.49760428e-01 2.52523367e-01 5.00000000e-01] [5.50239572e-01 7.47476633e-01 5.00000000e-01] [7.47476633e-01 5.50239572e-01 5.00000000e-01] [2.52523367e-01 4.49760428e-01 5.00000000e-01] [5.02395723e-02 7.52523367e-01 1.67329110e-32] [9.49760428e-01 2.47476633e-01 0.00000000e+00] [1.95689672e-01 1.95689672e-01 2.51290681e-01] [8.04310328e-01 8.04310328e-01 2.51290681e-01] [3.04310328e-01 6.95689672e-01 7.51290681e-01] [6.95689672e-01 3.04310328e-01 7.51290681e-01] [3.04310328e-01 6.95689672e-01 2.48709319e-01] [6.95689672e-01 3.04310328e-01 2.48709319e-01] [1.95689672e-01 1.95689672e-01 7.48709319e-01] [8.04310328e-01 8.04310328e-01 7.48709319e-01]] cellpar = Cell([[8.153628957160315, -1.9489755160708943e-35, 1.996458689524492e-31], [-2.9834421351902492e-36, 8.153628957160304, -4.8337911009719366e-17], [3.544976666331719e-32, -2.4748623950741132e-17, 4.419775497038415]]) forces = [[ 3.56856846e-09 3.56856846e-09 -2.11558737e-26] [-3.56856846e-09 -3.56856846e-09 2.11558465e-26] [-3.56856846e-09 3.56856846e-09 -2.11558601e-26] [ 3.56856846e-09 -3.56856846e-09 2.11558874e-26] [ 2.21045625e-09 7.31839708e-12 -4.33863288e-29] [-2.21045625e-09 -7.31839708e-12 4.33863288e-29] [-7.31839708e-12 2.21045625e-09 -1.31044518e-26] [ 7.31839708e-12 -2.21045625e-09 1.31044518e-26] [-2.21045625e-09 7.31839708e-12 -4.33863288e-29] [ 2.21045625e-09 -7.31839708e-12 4.33863288e-29] [ 7.31839708e-12 2.21045625e-09 -1.31044790e-26] [-7.31839708e-12 -2.21045625e-09 1.31044245e-26] [-9.10889095e-11 -1.03960541e-09 6.16314784e-27] [ 9.10889095e-11 1.03960541e-09 -6.16325680e-27] [ 1.03960541e-09 -9.10889095e-11 5.40010789e-28] [-1.03960541e-09 9.10889095e-11 -5.40119744e-28] [ 9.10889095e-11 -1.03960541e-09 6.16324318e-27] [-9.10889095e-11 1.03960541e-09 -6.16307974e-27] [-1.03960541e-09 -9.10889095e-11 5.40119744e-28] [ 1.03960541e-09 9.10889095e-11 -5.39969930e-28] [-1.04066890e-09 -1.04066890e-09 7.73952450e-09] [ 1.04066890e-09 1.04066890e-09 7.73952450e-09] [ 1.04066890e-09 -1.04066890e-09 7.73952450e-09] [-1.04066890e-09 1.04066890e-09 7.73952450e-09] [ 1.04066890e-09 -1.04066890e-09 -7.73952450e-09] [-1.04066890e-09 1.04066890e-09 -7.73952450e-09] [-1.04066890e-09 -1.04066890e-09 -7.73952450e-09] [ 1.04066890e-09 1.04066890e-09 -7.73952450e-09]] stress = [ 2.04945786e-10 2.04945786e-10 3.74639243e-10 -5.23299617e-26 6.84068040e-34 -4.75569144e-50] energy per atom = -3.8228244726881306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0