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_2007_Fe__MO_466808877130_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 16:51:27 -105.925876 1.356788 BFGS: 1 16:51:27 -106.025605 1.350952 BFGS: 2 16:51:27 -106.253748 1.332898 BFGS: 3 16:51:27 -106.454054 1.310202 BFGS: 4 16:51:27 -106.634400 1.285302 BFGS: 5 16:51:27 -106.800610 1.259265 BFGS: 6 16:51:27 -106.956605 1.232013 BFGS: 7 16:51:27 -107.104948 1.203473 BFGS: 8 16:51:27 -107.247374 1.173935 BFGS: 9 16:51:27 -107.384997 1.143245 BFGS: 10 16:51:27 -107.518539 1.112194 BFGS: 11 16:51:27 -107.648741 1.082201 BFGS: 12 16:51:27 -107.776162 1.052624 BFGS: 13 16:51:27 -107.901181 1.023141 BFGS: 14 16:51:27 -108.024121 0.993756 BFGS: 15 16:51:27 -108.145240 0.964383 BFGS: 16 16:51:27 -108.264730 0.935053 BFGS: 17 16:51:27 -108.382763 0.906017 BFGS: 18 16:51:27 -108.499485 0.876892 BFGS: 19 16:51:27 -108.615115 0.847292 BFGS: 20 16:51:27 -108.729829 0.817534 BFGS: 21 16:51:27 -108.843715 0.787989 BFGS: 22 16:51:27 -108.956783 0.789658 BFGS: 23 16:51:27 -109.069029 0.795186 BFGS: 24 16:51:27 -109.180419 0.796742 BFGS: 25 16:51:27 -109.290809 0.794929 BFGS: 26 16:51:27 -109.399941 0.790033 BFGS: 27 16:51:27 -109.507418 0.781974 BFGS: 28 16:51:27 -109.612816 0.770485 BFGS: 29 16:51:27 -109.715671 0.754903 BFGS: 30 16:51:27 -109.815505 0.734949 BFGS: 31 16:51:27 -109.911803 0.710578 BFGS: 32 16:51:27 -110.004002 0.682082 BFGS: 33 16:51:27 -110.091513 0.649670 BFGS: 34 16:51:27 -110.173688 0.612902 BFGS: 35 16:51:27 -110.249628 0.569796 BFGS: 36 16:51:27 -110.318198 0.519257 BFGS: 37 16:51:27 -110.378261 0.460347 BFGS: 38 16:51:27 -110.428577 0.392314 BFGS: 39 16:51:27 -110.468008 0.313738 BFGS: 40 16:51:27 -110.495763 0.223744 BFGS: 41 16:51:27 -110.511440 0.127656 BFGS: 42 16:51:27 -110.516377 0.102955 BFGS: 43 16:51:27 -110.522795 0.076975 BFGS: 44 16:51:27 -110.524657 0.059925 BFGS: 45 16:51:27 -110.526123 0.050916 BFGS: 46 16:51:27 -110.527193 0.036599 BFGS: 47 16:51:27 -110.527885 0.034203 BFGS: 48 16:51:27 -110.528074 0.027993 BFGS: 49 16:51:27 -110.528137 0.024133 BFGS: 50 16:51:27 -110.528206 0.020744 BFGS: 51 16:51:27 -110.528288 0.018454 BFGS: 52 16:51:27 -110.528376 0.017997 BFGS: 53 16:51:28 -110.528486 0.020818 BFGS: 54 16:51:28 -110.528664 0.026107 BFGS: 55 16:51:28 -110.528946 0.026607 BFGS: 56 16:51:28 -110.529254 0.018176 BFGS: 57 16:51:28 -110.529440 0.011275 BFGS: 58 16:51:28 -110.529506 0.011214 BFGS: 59 16:51:28 -110.529530 0.008555 BFGS: 60 16:51:28 -110.529549 0.004874 BFGS: 61 16:51:28 -110.529557 0.002182 BFGS: 62 16:51:28 -110.529559 0.001892 BFGS: 63 16:51:28 -110.529559 0.001654 BFGS: 64 16:51:28 -110.529560 0.001365 BFGS: 65 16:51:28 -110.529560 0.000936 BFGS: 66 16:51:28 -110.529561 0.000819 BFGS: 67 16:51:28 -110.529561 0.000765 BFGS: 68 16:51:28 -110.529562 0.000882 BFGS: 69 16:51:28 -110.529562 0.000812 BFGS: 70 16:51:28 -110.529562 0.000516 BFGS: 71 16:51:28 -110.529563 0.000263 BFGS: 72 16:51:28 -110.529563 0.000083 BFGS: 73 16:51:28 -110.529563 0.000011 BFGS: 74 16:51:28 -110.529563 0.000001 BFGS: 75 16:51:28 -110.529563 0.000000 BFGS: 76 16:51:28 -110.529563 0.000000 BFGS: 77 16:51:28 -110.529563 0.000000 BFGS: 78 16:51:28 -110.529563 0.000000 Minimization converged after 78 steps. Maximum force component: 8.471403573393587e-09 eV/Angstrom Maximum stress component: 6.697024231514596e-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 = [[4.03946656e-01 4.03946656e-01 0.00000000e+00] [5.96053344e-01 5.96053344e-01 5.14080480e-33] [9.60533438e-02 9.03946656e-01 5.00000000e-01] [9.03946656e-01 9.60533438e-02 5.00000000e-01] [4.68224752e-01 1.31488494e-01 3.76992352e-33] [5.31775248e-01 8.68511506e-01 0.00000000e+00] [3.68511506e-01 9.68224752e-01 5.00000000e-01] [6.31488494e-01 3.17752477e-02 5.00000000e-01] [3.17752477e-02 6.31488494e-01 5.00000000e-01] [9.68224752e-01 3.68511506e-01 5.00000000e-01] [1.31488494e-01 4.68224752e-01 0.00000000e+00] [8.68511506e-01 5.31775248e-01 1.37088128e-33] [7.53236419e-01 5.71972432e-02 9.21060860e-34] [2.46763581e-01 9.42802757e-01 3.42720320e-33] [4.42802757e-01 2.53236419e-01 5.00000000e-01] [5.57197243e-01 7.46763581e-01 5.00000000e-01] [7.46763581e-01 5.57197243e-01 5.00000000e-01] [2.53236419e-01 4.42802757e-01 5.00000000e-01] [5.71972432e-02 7.53236419e-01 0.00000000e+00] [9.42802757e-01 2.46763581e-01 5.14080480e-34] [1.86623467e-01 1.86623467e-01 2.50477708e-01] [8.13376533e-01 8.13376533e-01 2.50477708e-01] [3.13376533e-01 6.86623467e-01 7.50477708e-01] [6.86623467e-01 3.13376533e-01 7.50477708e-01] [3.13376533e-01 6.86623467e-01 2.49522292e-01] [6.86623467e-01 3.13376533e-01 2.49522292e-01] [1.86623467e-01 1.86623467e-01 7.49522292e-01] [8.13376533e-01 8.13376533e-01 7.49522292e-01]] cellpar = Cell([[8.491066922247002, -2.3525882744499747e-36, -1.5599459732774305e-31], [-1.544790162354577e-36, 8.491066922247013, -1.1073633299643291e-17], [-7.05589978639437e-32, -5.9035636638345925e-18, 4.4956305933903]]) forces = [[-6.01477564e-10 -6.01477564e-10 7.84362145e-28] [ 6.01477564e-10 6.01477564e-10 -7.84417558e-28] [ 6.01477564e-10 -6.01477564e-10 7.84417558e-28] [-6.01477564e-10 6.01477564e-10 -7.84362145e-28] [-5.56476340e-10 -1.26250759e-09 1.64638969e-27] [ 5.56476340e-10 1.26250759e-09 -1.64650052e-27] [ 1.26250759e-09 -5.56476340e-10 7.25839994e-28] [-1.26250759e-09 5.56476340e-10 -7.25839994e-28] [ 5.56476340e-10 -1.26250759e-09 1.64650052e-27] [-5.56476340e-10 1.26250759e-09 -1.64644510e-27] [-1.26250759e-09 -5.56476340e-10 7.25839994e-28] [ 1.26250759e-09 5.56476340e-10 -7.25839994e-28] [-2.74540431e-11 -4.54019789e-10 5.92110356e-28] [ 2.74540431e-11 4.54019789e-10 -5.92110356e-28] [ 4.54019789e-10 -2.74540431e-11 3.58042174e-29] [-4.54019789e-10 2.74540431e-11 -3.58042174e-29] [ 2.74540431e-11 -4.54019789e-10 5.92110356e-28] [-2.74540431e-11 4.54019789e-10 -5.92110356e-28] [-4.54019789e-10 -2.74540431e-11 3.58042174e-29] [ 4.54019789e-10 2.74540431e-11 -3.58042174e-29] [ 7.45393869e-11 7.45393869e-11 -8.47140357e-09] [-7.45393869e-11 -7.45393869e-11 -8.47140357e-09] [-7.45393869e-11 7.45393869e-11 -8.47140357e-09] [ 7.45393869e-11 -7.45393869e-11 -8.47140357e-09] [-7.45393869e-11 7.45393869e-11 8.47140357e-09] [ 7.45393869e-11 -7.45393869e-11 8.47140357e-09] [ 7.45393869e-11 7.45393869e-11 8.47140357e-09] [-7.45393869e-11 -7.45393869e-11 8.47140357e-09]] stress = [ 6.69702423e-11 6.69702423e-11 -3.47315311e-11 4.69158712e-28 -6.45799304e-34 -1.60290708e-49] energy per atom = -3.9474843785733755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0