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 17:53:08 -100.670690 1.031158 BFGS: 1 17:53:08 -100.770180 1.021530 BFGS: 2 17:53:08 -101.068843 0.986888 BFGS: 3 17:53:08 -101.327124 0.950175 BFGS: 4 17:53:08 -101.559265 0.911950 BFGS: 5 17:53:09 -101.773602 0.873297 BFGS: 6 17:53:09 -101.973650 0.829689 BFGS: 7 17:53:09 -102.158856 0.779347 BFGS: 8 17:53:10 -102.329940 0.729560 BFGS: 9 17:53:10 -102.488968 0.681453 BFGS: 10 17:53:10 -102.637684 0.637924 BFGS: 11 17:53:10 -102.774488 0.582641 BFGS: 12 17:53:10 -102.884203 0.492577 BFGS: 13 17:53:11 -102.964507 0.477704 BFGS: 14 17:53:11 -103.048093 0.548936 BFGS: 15 17:53:11 -103.153925 0.513514 BFGS: 16 17:53:11 -103.282172 0.523452 BFGS: 17 17:53:12 -103.409262 0.491904 BFGS: 18 17:53:12 -103.504858 0.520264 BFGS: 19 17:53:12 -103.573313 0.535729 BFGS: 20 17:53:12 -103.624703 0.526638 BFGS: 21 17:53:12 -103.666319 0.502565 BFGS: 22 17:53:12 -103.708492 0.478335 BFGS: 23 17:53:12 -103.749651 0.456887 BFGS: 24 17:53:13 -103.788579 0.457112 BFGS: 25 17:53:13 -103.823264 0.422010 BFGS: 26 17:53:13 -103.851583 0.432549 BFGS: 27 17:53:13 -103.886852 0.472035 BFGS: 28 17:53:13 -103.917833 0.465441 BFGS: 29 17:53:13 -103.946524 0.509175 BFGS: 30 17:53:13 -103.975105 0.578085 BFGS: 31 17:53:13 -104.003655 0.618202 BFGS: 32 17:53:13 -104.032245 0.639248 BFGS: 33 17:53:13 -104.060728 0.647742 BFGS: 34 17:53:14 -104.089087 0.648308 BFGS: 35 17:53:14 -104.117278 0.644260 BFGS: 36 17:53:14 -104.145395 0.637672 BFGS: 37 17:53:14 -104.173573 0.630270 BFGS: 38 17:53:14 -104.201979 0.623522 BFGS: 39 17:53:14 -104.230817 0.618560 BFGS: 40 17:53:14 -104.257540 0.611814 BFGS: 41 17:53:14 -104.292347 0.616075 BFGS: 42 17:53:14 -104.359437 0.626474 BFGS: 43 17:53:14 -104.478409 0.642263 BFGS: 44 17:53:14 -104.646644 0.667973 BFGS: 45 17:53:14 -104.838252 0.648523 BFGS: 46 17:53:14 -105.018745 0.580186 BFGS: 47 17:53:14 -105.176407 0.597967 BFGS: 48 17:53:14 -105.315448 0.626836 BFGS: 49 17:53:14 -105.442954 0.645010 BFGS: 50 17:53:14 -105.543872 0.644729 BFGS: 51 17:53:14 -105.625529 0.647864 BFGS: 52 17:53:14 -105.703229 0.662237 BFGS: 53 17:53:14 -105.781119 0.707492 BFGS: 54 17:53:14 -105.859465 0.828925 BFGS: 55 17:53:14 -105.938469 0.932443 BFGS: 56 17:53:14 -106.018174 1.021495 BFGS: 57 17:53:14 -106.098557 1.099414 BFGS: 58 17:53:14 -106.177514 1.167295 BFGS: 59 17:53:14 -106.251413 1.215437 BFGS: 60 17:53:14 -106.319613 1.237459 BFGS: 61 17:53:14 -106.383699 1.233408 BFGS: 62 17:53:14 -106.444870 1.205026 BFGS: 63 17:53:14 -106.503512 1.152734 BFGS: 64 17:53:14 -106.559421 1.076385 BFGS: 65 17:53:14 -106.612064 0.977104 BFGS: 66 17:53:14 -106.660980 0.860292 BFGS: 67 17:53:14 -106.705691 0.727499 BFGS: 68 17:53:15 -106.745342 0.581520 BFGS: 69 17:53:15 -106.778983 0.423668 BFGS: 70 17:53:15 -106.803392 0.365199 BFGS: 71 17:53:15 -106.818668 0.299037 BFGS: 72 17:53:15 -106.829799 0.226600 BFGS: 73 17:53:15 -106.840413 0.148988 BFGS: 74 17:53:15 -106.853785 0.144010 BFGS: 75 17:53:15 -106.872838 0.179059 BFGS: 76 17:53:15 -106.899901 0.190521 BFGS: 77 17:53:15 -106.925110 0.198315 BFGS: 78 17:53:15 -106.956328 0.183902 BFGS: 79 17:53:16 -106.977764 0.198412 BFGS: 80 17:53:16 -106.991522 0.180676 BFGS: 81 17:53:16 -106.998835 0.141342 BFGS: 82 17:53:16 -107.011918 0.093205 BFGS: 83 17:53:16 -107.023826 0.078998 BFGS: 84 17:53:16 -107.030909 0.083281 BFGS: 85 17:53:17 -107.034357 0.059777 BFGS: 86 17:53:17 -107.036568 0.037156 BFGS: 87 17:53:17 -107.037875 0.062476 BFGS: 88 17:53:17 -107.038440 0.040944 BFGS: 89 17:53:17 -107.038882 0.024677 BFGS: 90 17:53:17 -107.039041 0.016372 BFGS: 91 17:53:17 -107.039073 0.010711 BFGS: 92 17:53:17 -107.039079 0.006108 BFGS: 93 17:53:18 -107.039083 0.003840 BFGS: 94 17:53:18 -107.039084 0.002487 BFGS: 95 17:53:18 -107.039085 0.000821 BFGS: 96 17:53:19 -107.039085 0.000345 BFGS: 97 17:53:19 -107.039085 0.000038 BFGS: 98 17:53:19 -107.039085 0.000003 BFGS: 99 17:53:19 -107.039085 0.000001 BFGS: 100 17:53:19 -107.039085 0.000000 BFGS: 101 17:53:19 -107.039085 0.000000 BFGS: 102 17:53:19 -107.039085 0.000000 BFGS: 103 17:53:19 -107.039085 0.000000 Minimization converged after 103 steps. Maximum force component: 7.739529502145357e-09 eV/Angstrom Maximum stress component: 3.7463926277273053e-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 6.16590339e-33] [9.75394643e-02 9.02460536e-01 5.00000000e-01] [9.02460536e-01 9.75394643e-02 5.00000000e-01] [4.74225219e-01 1.34237352e-01 2.31766068e-33] [5.25774781e-01 8.65762648e-01 8.71505779e-34] [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 8.27930490e-34] [8.65762648e-01 5.25774781e-01 0.00000000e+00] [7.52523367e-01 5.02395723e-02 2.19919036e-33] [2.47476633e-01 9.49760428e-01 5.44691112e-34] [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 1.99356947e-33] [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([[8.153628957160299, -1.2444702812841504e-35, -1.5050940586022287e-31], [-3.8003657913850756e-35, 8.153628957160317, 5.092326571127353e-19], [-2.4132195086542493e-32, 8.029237445012751e-19, 4.419775497038416]]) forces = [[ 3.56857098e-09 3.56857098e-09 2.22874120e-28] [-3.56857098e-09 -3.56857098e-09 -2.22874120e-28] [-3.56857098e-09 3.56857098e-09 2.22874120e-28] [ 3.56857098e-09 -3.56857098e-09 -2.22874120e-28] [ 2.21045806e-09 7.32306490e-12 4.57360007e-31] [-2.21045806e-09 -7.32306490e-12 -4.57360007e-31] [-7.32306490e-12 2.21045806e-09 1.38053551e-28] [ 7.32306490e-12 -2.21045806e-09 -1.38028440e-28] [-2.21045806e-09 7.32306490e-12 4.57360007e-31] [ 2.21045806e-09 -7.32306490e-12 -4.70979492e-31] [ 7.32306490e-12 2.21045806e-09 1.38026312e-28] [-7.32306490e-12 -2.21045806e-09 -1.38053551e-28] [-9.10939605e-11 -1.03961882e-09 -6.49291079e-29] [ 9.10939605e-11 1.03961882e-09 6.49563469e-29] [ 1.03961882e-09 -9.10939605e-11 -5.68924828e-30] [-1.03961882e-09 9.10939605e-11 5.68924828e-30] [ 9.10939605e-11 -1.03961882e-09 -6.49291079e-29] [-9.10939605e-11 1.03961882e-09 6.49291079e-29] [-1.03961882e-09 -9.10939605e-11 -5.68924828e-30] [ 1.03961882e-09 9.10939605e-11 5.68924828e-30] [-1.04067331e-09 -1.04067331e-09 7.73952950e-09] [ 1.04067331e-09 1.04067331e-09 7.73952950e-09] [ 1.04067331e-09 -1.04067331e-09 7.73952950e-09] [-1.04067331e-09 1.04067331e-09 7.73952950e-09] [ 1.04067331e-09 -1.04067331e-09 -7.73952950e-09] [-1.04067331e-09 1.04067331e-09 -7.73952950e-09] [-1.04067331e-09 -1.04067331e-09 -7.73952950e-09] [ 1.04067331e-09 1.04067331e-09 -7.73952950e-09]] stress = [ 2.04944669e-10 2.04944669e-10 3.74639263e-10 -4.69623688e-26 5.17961130e-43 -1.63512281e-59] energy per atom = -3.82282447268813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0