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 17:04:51 -815.947673 2.866012 BFGS: 1 17:04:52 -818.506610 1.621020 BFGS: 2 17:04:53 -819.026443 0.974115 BFGS: 3 17:04:54 -819.273816 0.477948 BFGS: 4 17:04:54 -819.341968 0.253529 BFGS: 5 17:04:55 -819.392995 0.169123 BFGS: 6 17:04:56 -819.419667 0.129914 BFGS: 7 17:04:57 -819.426699 0.049250 BFGS: 8 17:04:58 -819.429421 0.050677 BFGS: 9 17:05:00 -819.430176 0.051076 BFGS: 10 17:05:01 -819.430764 0.051462 BFGS: 11 17:05:02 -819.431124 0.052308 BFGS: 12 17:05:02 -819.431512 0.051585 BFGS: 13 17:05:03 -819.431912 0.052415 BFGS: 14 17:05:04 -819.432280 0.050505 BFGS: 15 17:05:05 -819.432584 0.049266 BFGS: 16 17:05:06 -819.432888 0.047729 BFGS: 17 17:05:07 -819.433371 0.045606 BFGS: 18 17:05:08 -819.434008 0.043325 BFGS: 19 17:05:09 -819.434647 0.041954 BFGS: 20 17:05:10 -819.435228 0.041783 BFGS: 21 17:05:11 -819.435907 0.042167 BFGS: 22 17:05:11 -819.436929 0.046388 BFGS: 23 17:05:13 -819.438465 0.058319 BFGS: 24 17:05:15 -819.440165 0.061348 BFGS: 25 17:05:16 -819.441907 0.056971 BFGS: 26 17:05:18 -819.443607 0.047484 BFGS: 27 17:05:20 -819.445168 0.034673 BFGS: 28 17:05:22 -819.446512 0.029473 BFGS: 29 17:05:24 -819.447545 0.022873 BFGS: 30 17:05:27 -819.448009 0.014913 BFGS: 31 17:05:29 -819.448325 0.009742 BFGS: 32 17:05:31 -819.448406 0.007050 BFGS: 33 17:05:32 -819.448439 0.003679 BFGS: 34 17:05:33 -819.448452 0.002660 BFGS: 35 17:05:34 -819.448460 0.002154 BFGS: 36 17:05:35 -819.448467 0.002023 BFGS: 37 17:05:36 -819.448471 0.001997 BFGS: 38 17:05:36 -819.448472 0.001927 BFGS: 39 17:05:37 -819.448473 0.001871 BFGS: 40 17:05:38 -819.448473 0.001834 BFGS: 41 17:05:41 -819.448474 0.001812 BFGS: 42 17:05:42 -819.448474 0.001838 BFGS: 43 17:05:43 -819.448474 0.001908 BFGS: 44 17:05:44 -819.448475 0.001996 BFGS: 45 17:05:45 -819.448475 0.002114 BFGS: 46 17:05:46 -819.448477 0.002257 BFGS: 47 17:05:47 -819.448479 0.002382 BFGS: 48 17:05:49 -819.448482 0.002377 BFGS: 49 17:05:50 -819.448487 0.002083 BFGS: 50 17:05:50 -819.448493 0.001883 BFGS: 51 17:05:51 -819.448498 0.001439 BFGS: 52 17:05:53 -819.448501 0.000837 BFGS: 53 17:05:54 -819.448501 0.000245 BFGS: 54 17:05:54 -819.448501 0.000061 BFGS: 55 17:05:56 -819.448501 0.000008 BFGS: 56 17:05:57 -819.448501 0.000002 BFGS: 57 17:05:58 -819.448501 0.000001 BFGS: 58 17:05:59 -819.448501 0.000000 BFGS: 59 17:05:59 -819.448501 0.000000 BFGS: 60 17:06:00 -819.448501 0.000000 BFGS: 61 17:06:00 -819.448501 0.000000 Minimization converged after 61 steps. Maximum force component: 2.2186093240339493e-09 eV/Angstrom Maximum stress component: 9.8983904324783e-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 = [[4.82590869e-36 5.94812464e-01 8.78413424e-02] [3.76158192e-36 4.05187536e-01 8.78413424e-02] [0.00000000e+00 5.94812464e-01 9.12158658e-01] [0.00000000e+00 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([[16.98074495900653, 0.0, 0.0], [0.0, 9.022352349608, -4.954722213111568e-34], [0.0, 2.21917236859602e-31, 9.101880806506287]]) forces = [[-5.23259603e-32 6.90649621e-10 1.45088841e-09] [-1.04651921e-31 -6.90649621e-10 1.45088841e-09] [ 7.84889405e-32 6.90649621e-10 -1.45088841e-09] [ 8.50296855e-32 -6.90649621e-10 -1.45088841e-09] [ 0.00000000e+00 6.90649621e-10 1.45088841e-09] [ 0.00000000e+00 -6.90649621e-10 1.45088841e-09] [ 0.00000000e+00 6.90649621e-10 -1.45088841e-09] [ 0.00000000e+00 -6.90649621e-10 -1.45088841e-09] [ 6.65239863e-10 9.48496365e-10 -5.60946713e-32] [-6.65239863e-10 -9.48496365e-10 6.73136056e-31] [-6.65239863e-10 9.48496365e-10 -1.00970408e-30] [ 6.65239863e-10 -9.48496365e-10 1.12189343e-31] [ 6.65239863e-10 9.48496365e-10 -5.20877020e-44] [-6.65239863e-10 -9.48496365e-10 4.48757371e-31] [-6.65239863e-10 9.48496365e-10 -8.97514742e-31] [ 6.65239863e-10 -9.48496365e-10 5.20877020e-44] [ 2.21860932e-09 4.35811090e-41 1.78746845e-09] [-2.21860932e-09 4.35811090e-41 1.78746845e-09] [-2.21860932e-09 -4.35811090e-41 -1.78746845e-09] [ 2.21860932e-09 -4.35811090e-41 -1.78746845e-09] [ 2.21860932e-09 -4.44836315e-31 1.78746845e-09] [-2.21860932e-09 4.35811090e-41 1.78746845e-09] [-2.21860932e-09 -4.35811090e-41 -1.78746845e-09] [ 2.21860932e-09 2.22418158e-31 -1.78746845e-09] [-7.76365305e-10 4.93263458e-10 -1.48953705e-09] [ 7.76365305e-10 -4.93263458e-10 -1.48953705e-09] [ 7.76365305e-10 4.93263458e-10 1.48953705e-09] [-7.76365305e-10 -4.93263458e-10 1.48953705e-09] [-7.76365305e-10 4.93263458e-10 -1.48953705e-09] [ 7.76365305e-10 -4.93263458e-10 -1.48953705e-09] [ 7.76365305e-10 4.93263458e-10 1.48953705e-09] [-7.76365305e-10 -4.93263458e-10 1.48953705e-09] [ 7.76365305e-10 -4.93263458e-10 1.48953705e-09] [-7.76365305e-10 4.93263458e-10 1.48953705e-09] [-7.76365305e-10 -4.93263458e-10 -1.48953705e-09] [ 7.76365305e-10 4.93263458e-10 -1.48953705e-09] [ 7.76365305e-10 -4.93263458e-10 1.48953705e-09] [-7.76365305e-10 4.93263458e-10 1.48953705e-09] [-7.76365305e-10 -4.93263458e-10 -1.48953705e-09] [ 7.76365305e-10 4.93263458e-10 -1.48953705e-09] [ 4.20953092e-10 1.86615601e-09 6.87291363e-10] [-4.20953092e-10 -1.86615601e-09 6.87291363e-10] [-4.20953092e-10 1.86615601e-09 -6.87291363e-10] [ 4.20953092e-10 -1.86615601e-09 -6.87291363e-10] [ 4.20953092e-10 1.86615601e-09 6.87291363e-10] [-4.20953092e-10 -1.86615601e-09 6.87291363e-10] [-4.20953092e-10 1.86615601e-09 -6.87291363e-10] [ 4.20953092e-10 -1.86615601e-09 -6.87291363e-10] [-4.20953092e-10 -1.86615601e-09 -6.87291363e-10] [ 4.20953092e-10 1.86615601e-09 -6.87291363e-10] [ 4.20953092e-10 -1.86615601e-09 6.87291363e-10] [-4.20953092e-10 1.86615601e-09 6.87291363e-10] [-4.20953092e-10 -1.86615601e-09 -6.87291363e-10] [ 4.20953092e-10 1.86615601e-09 -6.87291363e-10] [ 4.20953092e-10 -1.86615601e-09 6.87291363e-10] [-4.20953092e-10 1.86615601e-09 6.87291363e-10] [-1.63038347e-10 9.80945464e-11 9.84751863e-10] [ 1.63038347e-10 -9.80945464e-11 9.84751863e-10] [ 1.63038347e-10 9.80945464e-11 -9.84751863e-10] [-1.63038347e-10 -9.80945464e-11 -9.84751863e-10] [-1.63038347e-10 9.80945464e-11 9.84751863e-10] [ 1.63038347e-10 -9.80945464e-11 9.84751863e-10] [ 1.63038347e-10 9.80945464e-11 -9.84751863e-10] [-1.63038347e-10 -9.80945464e-11 -9.84751863e-10] [ 1.63038347e-10 -9.80945464e-11 -9.84751863e-10] [-1.63038347e-10 9.80945464e-11 -9.84751863e-10] [-1.63038347e-10 -9.80945464e-11 9.84751863e-10] [ 1.63038347e-10 9.80945464e-11 9.84751863e-10] [ 1.63038347e-10 -9.80945464e-11 -9.84751863e-10] [-1.63038347e-10 9.80945464e-11 -9.84751863e-10] [-1.63038347e-10 -9.80945464e-11 9.84751863e-10] [ 1.63038347e-10 9.80945464e-11 9.84751863e-10] [ 1.00889544e-09 -4.56586768e-10 1.74814718e-10] [-1.00889544e-09 4.56586768e-10 1.74814718e-10] [-1.00889544e-09 -4.56586768e-10 -1.74814718e-10] [ 1.00889544e-09 4.56586768e-10 -1.74814718e-10] [ 1.00889544e-09 -4.56586768e-10 1.74814718e-10] [-1.00889544e-09 4.56586768e-10 1.74814718e-10] [-1.00889544e-09 -4.56586768e-10 -1.74814718e-10] [ 1.00889544e-09 4.56586768e-10 -1.74814718e-10] [-1.00889544e-09 4.56586768e-10 -1.74814718e-10] [ 1.00889544e-09 -4.56586768e-10 -1.74814718e-10] [ 1.00889544e-09 4.56586768e-10 1.74814718e-10] [-1.00889544e-09 -4.56586768e-10 1.74814718e-10] [-1.00889544e-09 4.56586768e-10 -1.74814718e-10] [ 1.00889544e-09 -4.56586768e-10 -1.74814718e-10] [ 1.00889544e-09 4.56586768e-10 1.74814718e-10] [-1.00889544e-09 -4.56586768e-10 1.74814718e-10] [-6.95148827e-10 5.81453774e-11 -6.66845745e-10] [ 6.95148827e-10 -5.81453774e-11 -6.66845745e-10] [ 6.95148827e-10 5.81453774e-11 6.66845745e-10] [-6.95148827e-10 -5.81453774e-11 6.66845745e-10] [-6.95148827e-10 5.81453774e-11 -6.66845745e-10] [ 6.95148827e-10 -5.81453774e-11 -6.66845745e-10] [ 6.95148827e-10 5.81453774e-11 6.66845745e-10] [-6.95148827e-10 -5.81453774e-11 6.66845745e-10] [ 6.95148827e-10 -5.81453774e-11 6.66845745e-10] [-6.95148827e-10 5.81453774e-11 6.66845745e-10] [-6.95148827e-10 -5.81453774e-11 -6.66845745e-10] [ 6.95148827e-10 5.81453774e-11 -6.66845745e-10] [ 6.95148827e-10 -5.81453774e-11 6.66845745e-10] [-6.95148827e-10 5.81453774e-11 6.66845745e-10] [-6.95148827e-10 -5.81453774e-11 -6.66845745e-10] [ 6.95148827e-10 5.81453774e-11 -6.66845745e-10] [ 4.62038768e-10 -2.93210067e-10 -4.45198045e-10] [-4.62038768e-10 2.93210067e-10 -4.45198045e-10] [-4.62038768e-10 -2.93210067e-10 4.45198045e-10] [ 4.62038768e-10 2.93210067e-10 4.45198045e-10] [ 4.62038768e-10 -2.93210067e-10 -4.45198045e-10] [-4.62038768e-10 2.93210067e-10 -4.45198045e-10] [-4.62038768e-10 -2.93210067e-10 4.45198045e-10] [ 4.62038768e-10 2.93210067e-10 4.45198045e-10] [-4.62038768e-10 2.93210067e-10 4.45198045e-10] [ 4.62038768e-10 -2.93210067e-10 4.45198045e-10] [ 4.62038768e-10 2.93210067e-10 -4.45198045e-10] [-4.62038768e-10 -2.93210067e-10 -4.45198045e-10] [-4.62038768e-10 2.93210067e-10 4.45198045e-10] [ 4.62038768e-10 -2.93210067e-10 4.45198045e-10] [ 4.62038768e-10 2.93210067e-10 -4.45198045e-10] [-4.62038768e-10 -2.93210067e-10 -4.45198045e-10]] stress = [-1.84915151e-12 6.40174748e-12 9.89839043e-12 8.95266381e-44 0.00000000e+00 0.00000000e+00] energy per atom = -6.828737511342977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0