element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:57:01 -815.947673 2.8660 BFGS: 1 16:57:01 -818.506610 1.6210 BFGS: 2 16:57:01 -819.026443 0.9741 BFGS: 3 16:57:01 -819.273816 0.4779 BFGS: 4 16:57:01 -819.341968 0.2535 BFGS: 5 16:57:01 -819.392995 0.1691 BFGS: 6 16:57:01 -819.419667 0.1299 BFGS: 7 16:57:02 -819.426699 0.0492 BFGS: 8 16:57:02 -819.429421 0.0507 BFGS: 9 16:57:02 -819.430176 0.0511 BFGS: 10 16:57:02 -819.430764 0.0515 BFGS: 11 16:57:02 -819.431124 0.0523 BFGS: 12 16:57:02 -819.431512 0.0516 BFGS: 13 16:57:02 -819.431912 0.0524 BFGS: 14 16:57:03 -819.432280 0.0505 BFGS: 15 16:57:03 -819.432584 0.0493 BFGS: 16 16:57:03 -819.432888 0.0477 BFGS: 17 16:57:03 -819.433371 0.0456 BFGS: 18 16:57:03 -819.434008 0.0433 BFGS: 19 16:57:03 -819.434647 0.0420 BFGS: 20 16:57:04 -819.435228 0.0418 BFGS: 21 16:57:04 -819.435907 0.0422 BFGS: 22 16:57:04 -819.436929 0.0464 BFGS: 23 16:57:05 -819.438465 0.0583 BFGS: 24 16:57:05 -819.440165 0.0613 BFGS: 25 16:57:05 -819.441907 0.0570 BFGS: 26 16:57:05 -819.443607 0.0475 BFGS: 27 16:57:05 -819.445168 0.0347 BFGS: 28 16:57:06 -819.446512 0.0295 BFGS: 29 16:57:06 -819.447545 0.0229 BFGS: 30 16:57:06 -819.448009 0.0149 BFGS: 31 16:57:06 -819.448325 0.0097 BFGS: 32 16:57:06 -819.448406 0.0070 BFGS: 33 16:57:06 -819.448439 0.0037 BFGS: 34 16:57:07 -819.448452 0.0027 BFGS: 35 16:57:07 -819.448460 0.0022 BFGS: 36 16:57:07 -819.448467 0.0020 BFGS: 37 16:57:07 -819.448471 0.0020 BFGS: 38 16:57:07 -819.448472 0.0019 BFGS: 39 16:57:07 -819.448473 0.0019 BFGS: 40 16:57:07 -819.448473 0.0018 BFGS: 41 16:57:07 -819.448474 0.0018 BFGS: 42 16:57:08 -819.448474 0.0018 BFGS: 43 16:57:08 -819.448474 0.0019 BFGS: 44 16:57:08 -819.448475 0.0020 BFGS: 45 16:57:08 -819.448475 0.0021 BFGS: 46 16:57:08 -819.448477 0.0023 BFGS: 47 16:57:08 -819.448479 0.0024 BFGS: 48 16:57:09 -819.448482 0.0024 BFGS: 49 16:57:09 -819.448487 0.0021 BFGS: 50 16:57:09 -819.448493 0.0019 BFGS: 51 16:57:09 -819.448498 0.0014 BFGS: 52 16:57:10 -819.448501 0.0008 BFGS: 53 16:57:10 -819.448501 0.0002 BFGS: 54 16:57:10 -819.448501 0.0001 BFGS: 55 16:57:10 -819.448501 0.0000 BFGS: 56 16:57:10 -819.448501 0.0000 BFGS: 57 16:57:11 -819.448501 0.0000 BFGS: 58 16:57:11 -819.448501 0.0000 BFGS: 59 16:57:11 -819.448501 0.0000 BFGS: 60 16:57:11 -819.448501 0.0000 BFGS: 61 16:57:11 -819.448501 0.0000 Minimization converged after 61 steps. Maximum force component: 2.2184578618578144e-09 eV/Angstrom Maximum stress component: 9.898122921357639e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.94812464e-01 8.78413424e-02] [0.00000000e+00 4.05187536e-01 8.78413424e-02] [6.18321751e-36 5.94812464e-01 9.12158658e-01] [3.28771865e-36 4.05187536e-01 9.12158658e-01] [5.00000000e-01 9.48124641e-02 5.87841342e-01] [5.00000000e-01 9.05187536e-01 5.87841342e-01] [5.00000000e-01 9.48124641e-02 4.12158658e-01] [5.00000000e-01 9.05187536e-01 4.12158658e-01] [7.95050973e-01 9.24168105e-01 1.94349764e-16] [2.04949027e-01 7.58318949e-02 1.94349764e-16] [2.04949027e-01 9.24168105e-01 1.94349764e-16] [7.95050973e-01 7.58318949e-02 1.94349764e-16] [2.95050973e-01 4.24168105e-01 5.00000000e-01] [7.04949027e-01 5.75831895e-01 5.00000000e-01] [7.04949027e-01 4.24168105e-01 5.00000000e-01] [2.95050973e-01 5.75831895e-01 5.00000000e-01] [9.53295295e-01 0.00000000e+00 4.05586270e-01] [4.67047052e-02 0.00000000e+00 4.05586270e-01] [4.67047052e-02 0.00000000e+00 5.94413730e-01] [9.53295295e-01 0.00000000e+00 5.94413730e-01] [4.53295295e-01 5.00000000e-01 9.05586270e-01] [5.46704705e-01 5.00000000e-01 9.05586270e-01] [5.46704705e-01 5.00000000e-01 9.44137298e-02] [4.53295295e-01 5.00000000e-01 9.44137298e-02] [3.45561721e-01 4.18837883e-01 7.52895072e-01] [6.54438279e-01 5.81162117e-01 7.52895072e-01] [6.54438279e-01 4.18837883e-01 2.47104928e-01] [3.45561721e-01 5.81162117e-01 2.47104928e-01] [8.45561721e-01 9.18837883e-01 2.52895072e-01] [1.54438279e-01 8.11621167e-02 2.52895072e-01] [1.54438279e-01 9.18837883e-01 7.47104928e-01] [8.45561721e-01 8.11621167e-02 7.47104928e-01] [6.54438279e-01 5.81162117e-01 2.47104928e-01] [3.45561721e-01 4.18837883e-01 2.47104928e-01] [3.45561721e-01 5.81162117e-01 7.52895072e-01] [6.54438279e-01 4.18837883e-01 7.52895072e-01] [1.54438279e-01 8.11621167e-02 7.47104928e-01] [8.45561721e-01 9.18837883e-01 7.47104928e-01] [8.45561721e-01 8.11621167e-02 2.52895072e-01] [1.54438279e-01 9.18837883e-01 2.52895072e-01] [4.13907506e-01 3.68273114e-01 8.37872343e-01] [5.86092494e-01 6.31726886e-01 8.37872343e-01] [5.86092494e-01 3.68273114e-01 1.62127657e-01] [4.13907506e-01 6.31726886e-01 1.62127657e-01] [9.13907506e-01 8.68273114e-01 3.37872343e-01] [8.60924943e-02 1.31726886e-01 3.37872343e-01] [8.60924943e-02 8.68273114e-01 6.62127657e-01] [9.13907506e-01 1.31726886e-01 6.62127657e-01] [5.86092494e-01 6.31726886e-01 1.62127657e-01] [4.13907506e-01 3.68273114e-01 1.62127657e-01] [4.13907506e-01 6.31726886e-01 8.37872343e-01] [5.86092494e-01 3.68273114e-01 8.37872343e-01] [8.60924943e-02 1.31726886e-01 6.62127657e-01] [9.13907506e-01 8.68273114e-01 6.62127657e-01] [9.13907506e-01 1.31726886e-01 3.37872343e-01] [8.60924943e-02 8.68273114e-01 3.37872343e-01] [3.21922303e-01 3.42744506e-01 6.31132355e-01] [6.78077697e-01 6.57255494e-01 6.31132355e-01] [6.78077697e-01 3.42744506e-01 3.68867645e-01] [3.21922303e-01 6.57255494e-01 3.68867645e-01] [8.21922303e-01 8.42744506e-01 1.31132355e-01] [1.78077697e-01 1.57255494e-01 1.31132355e-01] [1.78077697e-01 8.42744506e-01 8.68867645e-01] [8.21922303e-01 1.57255494e-01 8.68867645e-01] [6.78077697e-01 6.57255494e-01 3.68867645e-01] [3.21922303e-01 3.42744506e-01 3.68867645e-01] [3.21922303e-01 6.57255494e-01 6.31132355e-01] [6.78077697e-01 3.42744506e-01 6.31132355e-01] [1.78077697e-01 1.57255494e-01 8.68867645e-01] [8.21922303e-01 8.42744506e-01 8.68867645e-01] [8.21922303e-01 1.57255494e-01 1.31132355e-01] [1.78077697e-01 8.42744506e-01 1.31132355e-01] [4.56646119e-01 2.48770357e-01 7.89826934e-01] [5.43353881e-01 7.51229643e-01 7.89826934e-01] [5.43353881e-01 2.48770357e-01 2.10173066e-01] [4.56646119e-01 7.51229643e-01 2.10173066e-01] [9.56646119e-01 7.48770357e-01 2.89826934e-01] [4.33538809e-02 2.51229643e-01 2.89826934e-01] [4.33538809e-02 7.48770357e-01 7.10173066e-01] [9.56646119e-01 2.51229643e-01 7.10173066e-01] [5.43353881e-01 7.51229643e-01 2.10173066e-01] [4.56646119e-01 2.48770357e-01 2.10173066e-01] [4.56646119e-01 7.51229643e-01 7.89826934e-01] [5.43353881e-01 2.48770357e-01 7.89826934e-01] [4.33538809e-02 2.51229643e-01 7.10173066e-01] [9.56646119e-01 7.48770357e-01 7.10173066e-01] [9.56646119e-01 2.51229643e-01 2.89826934e-01] [4.33538809e-02 7.48770357e-01 2.89826934e-01] [3.66416069e-01 2.10449725e-01 5.82074993e-01] [6.33583931e-01 7.89550275e-01 5.82074993e-01] [6.33583931e-01 2.10449725e-01 4.17925007e-01] [3.66416069e-01 7.89550275e-01 4.17925007e-01] [8.66416069e-01 7.10449725e-01 8.20749925e-02] [1.33583931e-01 2.89550275e-01 8.20749925e-02] [1.33583931e-01 7.10449725e-01 9.17925007e-01] [8.66416069e-01 2.89550275e-01 9.17925007e-01] [6.33583931e-01 7.89550275e-01 4.17925007e-01] [3.66416069e-01 2.10449725e-01 4.17925007e-01] [3.66416069e-01 7.89550275e-01 5.82074993e-01] [6.33583931e-01 2.10449725e-01 5.82074993e-01] [1.33583931e-01 2.89550275e-01 9.17925007e-01] [8.66416069e-01 7.10449725e-01 9.17925007e-01] [8.66416069e-01 2.89550275e-01 8.20749925e-02] [1.33583931e-01 7.10449725e-01 8.20749925e-02] [4.29998427e-01 1.62727982e-01 6.61430009e-01] [5.70001573e-01 8.37272018e-01 6.61430009e-01] [5.70001573e-01 1.62727982e-01 3.38569991e-01] [4.29998427e-01 8.37272018e-01 3.38569991e-01] [9.29998427e-01 6.62727982e-01 1.61430009e-01] [7.00015727e-02 3.37272018e-01 1.61430009e-01] [7.00015727e-02 6.62727982e-01 8.38569991e-01] [9.29998427e-01 3.37272018e-01 8.38569991e-01] [5.70001573e-01 8.37272018e-01 3.38569991e-01] [4.29998427e-01 1.62727982e-01 3.38569991e-01] [4.29998427e-01 8.37272018e-01 6.61430009e-01] [5.70001573e-01 1.62727982e-01 6.61430009e-01] [7.00015727e-02 3.37272018e-01 8.38569991e-01] [9.29998427e-01 6.62727982e-01 8.38569991e-01] [9.29998427e-01 3.37272018e-01 1.61430009e-01] [7.00015727e-02 6.62727982e-01 1.61430009e-01]] cellpar = Cell([[16.98074495900674, 0.0, 0.0], [0.0, 9.022352349607997, -4.954941174308244e-34], [0.0, 2.2191762431089624e-31, 9.101880806506287]]) forces = [[ 0.00000000e+00 6.90657614e-10 1.45090248e-09] [ 9.15704305e-32 -6.90657614e-10 1.45090248e-09] [ 0.00000000e+00 6.90657614e-10 -1.45090248e-09] [-1.04651921e-31 -6.90657614e-10 -1.45090248e-09] [ 0.00000000e+00 6.90657614e-10 1.45090248e-09] [ 0.00000000e+00 -6.90657614e-10 1.45090248e-09] [ 0.00000000e+00 6.90657614e-10 -1.45090248e-09] [ 0.00000000e+00 -6.90657614e-10 -1.45090248e-09] [ 6.65205876e-10 9.48487178e-10 2.24378685e-31] [-6.65205876e-10 -9.48487178e-10 5.20894994e-44] [-6.65205876e-10 9.48487178e-10 -5.20894994e-44] [ 6.65205876e-10 -9.48487178e-10 5.20894994e-44] [ 6.65205876e-10 9.48487178e-10 -5.20894994e-44] [-6.65205876e-10 -9.48487178e-10 5.20894994e-44] [-6.65205876e-10 9.48487178e-10 -5.20894994e-44] [ 6.65205876e-10 -9.48487178e-10 5.20894994e-44] [ 2.21845786e-09 -2.22418158e-31 1.78738357e-09] [-2.21845786e-09 4.44836315e-31 1.78738357e-09] [-2.21845786e-09 2.22418158e-31 -1.78738357e-09] [ 2.21845786e-09 -4.35791157e-41 -1.78738357e-09] [ 2.21845786e-09 -1.94615888e-31 1.78738357e-09] [-2.21845786e-09 8.89672630e-31 1.78738357e-09] [-2.21845786e-09 8.89672630e-31 -1.78738357e-09] [ 2.21845786e-09 -4.35791157e-41 -1.78738357e-09] [-7.76330666e-10 4.93211971e-10 -1.48951734e-09] [ 7.76330666e-10 -4.93211971e-10 -1.48951734e-09] [ 7.76330666e-10 4.93211971e-10 1.48951734e-09] [-7.76330666e-10 -4.93211971e-10 1.48951734e-09] [-7.76330666e-10 4.93211971e-10 -1.48951734e-09] [ 7.76330666e-10 -4.93211971e-10 -1.48951734e-09] [ 7.76330666e-10 4.93211971e-10 1.48951734e-09] [-7.76330666e-10 -4.93211971e-10 1.48951734e-09] [ 7.76330666e-10 -4.93211971e-10 1.48951734e-09] [-7.76330666e-10 4.93211971e-10 1.48951734e-09] [-7.76330666e-10 -4.93211971e-10 -1.48951734e-09] [ 7.76330666e-10 4.93211971e-10 -1.48951734e-09] [ 7.76330666e-10 -4.93211971e-10 1.48951734e-09] [-7.76330666e-10 4.93211971e-10 1.48951734e-09] [-7.76330666e-10 -4.93211971e-10 -1.48951734e-09] [ 7.76330666e-10 4.93211971e-10 -1.48951734e-09] [ 4.20930860e-10 1.86616364e-09 6.87281218e-10] [-4.20930860e-10 -1.86616364e-09 6.87281218e-10] [-4.20930860e-10 1.86616364e-09 -6.87281218e-10] [ 4.20930860e-10 -1.86616364e-09 -6.87281218e-10] [ 4.20930860e-10 1.86616364e-09 6.87281218e-10] [-4.20930860e-10 -1.86616364e-09 6.87281218e-10] [-4.20930860e-10 1.86616364e-09 -6.87281218e-10] [ 4.20930860e-10 -1.86616364e-09 -6.87281218e-10] [-4.20930860e-10 -1.86616364e-09 -6.87281218e-10] [ 4.20930860e-10 1.86616364e-09 -6.87281218e-10] [ 4.20930860e-10 -1.86616364e-09 6.87281218e-10] [-4.20930860e-10 1.86616364e-09 6.87281218e-10] [-4.20930860e-10 -1.86616364e-09 -6.87281218e-10] [ 4.20930860e-10 1.86616364e-09 -6.87281218e-10] [ 4.20930860e-10 -1.86616364e-09 6.87281218e-10] [-4.20930860e-10 1.86616364e-09 6.87281218e-10] [-1.63061536e-10 9.81639769e-11 9.84745924e-10] [ 1.63061536e-10 -9.81639769e-11 9.84745924e-10] [ 1.63061536e-10 9.81639769e-11 -9.84745924e-10] [-1.63061536e-10 -9.81639769e-11 -9.84745924e-10] [-1.63061536e-10 9.81639769e-11 9.84745924e-10] [ 1.63061536e-10 -9.81639769e-11 9.84745924e-10] [ 1.63061536e-10 9.81639769e-11 -9.84745924e-10] [-1.63061536e-10 -9.81639769e-11 -9.84745924e-10] [ 1.63061536e-10 -9.81639769e-11 -9.84745924e-10] [-1.63061536e-10 9.81639769e-11 -9.84745924e-10] [-1.63061536e-10 -9.81639769e-11 9.84745924e-10] [ 1.63061536e-10 9.81639769e-11 9.84745924e-10] [ 1.63061536e-10 -9.81639769e-11 -9.84745924e-10] [-1.63061536e-10 9.81639769e-11 -9.84745924e-10] [-1.63061536e-10 -9.81639769e-11 9.84745924e-10] [ 1.63061536e-10 9.81639769e-11 9.84745924e-10] [ 1.00889466e-09 -4.56609084e-10 1.74831150e-10] [-1.00889466e-09 4.56609084e-10 1.74831150e-10] [-1.00889466e-09 -4.56609084e-10 -1.74831150e-10] [ 1.00889466e-09 4.56609084e-10 -1.74831150e-10] [ 1.00889466e-09 -4.56609084e-10 1.74831150e-10] [-1.00889466e-09 4.56609084e-10 1.74831150e-10] [-1.00889466e-09 -4.56609084e-10 -1.74831150e-10] [ 1.00889466e-09 4.56609084e-10 -1.74831150e-10] [-1.00889466e-09 4.56609084e-10 -1.74831150e-10] [ 1.00889466e-09 -4.56609084e-10 -1.74831150e-10] [ 1.00889466e-09 4.56609084e-10 1.74831150e-10] [-1.00889466e-09 -4.56609084e-10 1.74831150e-10] [-1.00889466e-09 4.56609084e-10 -1.74831150e-10] [ 1.00889466e-09 -4.56609084e-10 -1.74831150e-10] [ 1.00889466e-09 4.56609084e-10 1.74831150e-10] [-1.00889466e-09 -4.56609084e-10 1.74831150e-10] [-6.95110858e-10 5.80943071e-11 -6.66834810e-10] [ 6.95110858e-10 -5.80943071e-11 -6.66834810e-10] [ 6.95110858e-10 5.80943071e-11 6.66834810e-10] [-6.95110858e-10 -5.80943071e-11 6.66834810e-10] [-6.95110858e-10 5.80943071e-11 -6.66834810e-10] [ 6.95110858e-10 -5.80943071e-11 -6.66834810e-10] [ 6.95110858e-10 5.80943071e-11 6.66834810e-10] [-6.95110858e-10 -5.80943071e-11 6.66834810e-10] [ 6.95110858e-10 -5.80943071e-11 6.66834810e-10] [-6.95110858e-10 5.80943071e-11 6.66834810e-10] [-6.95110858e-10 -5.80943071e-11 -6.66834810e-10] [ 6.95110858e-10 5.80943071e-11 -6.66834810e-10] [ 6.95110858e-10 -5.80943071e-11 6.66834810e-10] [-6.95110858e-10 5.80943071e-11 6.66834810e-10] [-6.95110858e-10 -5.80943071e-11 -6.66834810e-10] [ 6.95110858e-10 5.80943071e-11 -6.66834810e-10] [ 4.61940930e-10 -2.93185906e-10 -4.45215795e-10] [-4.61940930e-10 2.93185906e-10 -4.45215795e-10] [-4.61940930e-10 -2.93185906e-10 4.45215795e-10] [ 4.61940930e-10 2.93185906e-10 4.45215795e-10] [ 4.61940930e-10 -2.93185906e-10 -4.45215795e-10] [-4.61940930e-10 2.93185906e-10 -4.45215795e-10] [-4.61940930e-10 -2.93185906e-10 4.45215795e-10] [ 4.61940930e-10 2.93185906e-10 4.45215795e-10] [-4.61940930e-10 2.93185906e-10 4.45215795e-10] [ 4.61940930e-10 -2.93185906e-10 4.45215795e-10] [ 4.61940930e-10 2.93185906e-10 -4.45215795e-10] [-4.61940930e-10 -2.93185906e-10 -4.45215795e-10] [-4.61940930e-10 2.93185906e-10 4.45215795e-10] [ 4.61940930e-10 -2.93185906e-10 4.45215795e-10] [ 4.61940930e-10 2.93185906e-10 -4.45215795e-10] [-4.61940930e-10 -2.93185906e-10 -4.45215795e-10]] stress = [-1.85101135e-12 6.40127615e-12 9.89812292e-12 8.95316432e-44 0.00000000e+00 0.00000000e+00] energy per atom = -6.828737511342987 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0