element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 14:58:25 -138.567919 2.794497 BFGS: 1 14:58:25 -139.024138 2.750875 BFGS: 2 14:58:25 -139.558638 2.691182 BFGS: 3 14:58:25 -140.056704 2.626532 BFGS: 4 14:58:25 -140.480447 2.565635 BFGS: 5 14:58:25 -140.833783 2.504081 BFGS: 6 14:58:26 -141.166595 2.440359 BFGS: 7 14:58:26 -141.483646 2.375233 BFGS: 8 14:58:26 -141.789830 2.308197 BFGS: 9 14:58:26 -142.088821 2.238298 BFGS: 10 14:58:26 -142.381092 2.165124 BFGS: 11 14:58:26 -142.663997 2.089257 BFGS: 12 14:58:26 -142.933879 2.011889 BFGS: 13 14:58:26 -143.188516 1.936602 BFGS: 14 14:58:26 -143.427610 1.860594 BFGS: 15 14:58:26 -143.651446 1.783843 BFGS: 16 14:58:26 -143.860249 1.706564 BFGS: 17 14:58:27 -144.054250 1.628997 BFGS: 18 14:58:27 -144.233759 1.551377 BFGS: 19 14:58:27 -144.399191 1.473929 BFGS: 20 14:58:27 -144.551067 1.396858 BFGS: 21 14:58:27 -144.690005 1.320357 BFGS: 22 14:58:27 -144.816695 1.244614 BFGS: 23 14:58:27 -144.918438 0.695663 BFGS: 24 14:58:27 -145.005233 0.666411 BFGS: 25 14:58:27 -145.092756 0.541258 BFGS: 26 14:58:27 -145.163669 0.456339 BFGS: 27 14:58:27 -145.219447 0.376483 BFGS: 28 14:58:27 -145.249935 0.533416 BFGS: 29 14:58:27 -145.296819 0.413659 BFGS: 30 14:58:27 -145.356032 0.381653 BFGS: 31 14:58:27 -145.383381 0.419269 BFGS: 32 14:58:27 -145.431182 0.326425 BFGS: 33 14:58:28 -145.459494 0.369107 BFGS: 34 14:58:28 -145.559984 0.655630 BFGS: 35 14:58:28 -145.585321 0.651837 BFGS: 36 14:58:28 -145.684594 0.462199 BFGS: 37 14:58:28 -145.723427 0.389785 BFGS: 38 14:58:28 -145.749134 0.283001 BFGS: 39 14:58:28 -145.764377 0.158993 BFGS: 40 14:58:28 -145.768935 0.158101 BFGS: 41 14:58:28 -145.771934 0.344268 BFGS: 42 14:58:28 -145.775113 0.214928 BFGS: 43 14:58:28 -145.776445 0.172250 BFGS: 44 14:58:28 -145.779882 0.152771 BFGS: 45 14:58:28 -145.782861 0.158509 BFGS: 46 14:58:28 -145.778024 0.420412 BFGS: 47 14:58:28 -145.790687 0.156663 BFGS: 48 14:58:28 -145.796246 0.098897 BFGS: 49 14:58:28 -145.801284 0.062296 BFGS: 50 14:58:28 -145.801626 0.112188 BFGS: 51 14:58:28 -145.802612 0.060491 BFGS: 52 14:58:28 -145.803192 0.050025 BFGS: 53 14:58:28 -145.803982 0.039790 BFGS: 54 14:58:28 -145.804619 0.042944 BFGS: 55 14:58:28 -145.805129 0.044477 BFGS: 56 14:58:28 -145.805763 0.063635 BFGS: 57 14:58:29 -145.806442 0.073781 BFGS: 58 14:58:29 -145.807125 0.066528 BFGS: 59 14:58:29 -145.807829 0.064107 BFGS: 60 14:58:29 -145.808502 0.080804 BFGS: 61 14:58:29 -145.809320 0.097165 BFGS: 62 14:58:29 -145.809907 0.080706 BFGS: 63 14:58:29 -145.810489 0.051998 BFGS: 64 14:58:29 -145.811148 0.049173 BFGS: 65 14:58:29 -145.812047 0.076478 BFGS: 66 14:58:29 -145.813216 0.111296 BFGS: 67 14:58:29 -145.814451 0.077569 BFGS: 68 14:58:29 -145.815755 0.048988 BFGS: 69 14:58:29 -145.816632 0.041007 BFGS: 70 14:58:30 -145.817137 0.042732 BFGS: 71 14:58:30 -145.817281 0.020872 BFGS: 72 14:58:30 -145.817309 0.012704 BFGS: 73 14:58:30 -145.817325 0.012214 BFGS: 74 14:58:30 -145.817338 0.012825 BFGS: 75 14:58:30 -145.817381 0.013680 BFGS: 76 14:58:30 -145.817427 0.014125 BFGS: 77 14:58:30 -145.817506 0.010839 BFGS: 78 14:58:30 -145.817562 0.009412 BFGS: 79 14:58:30 -145.817587 0.005661 BFGS: 80 14:58:30 -145.817594 0.004484 BFGS: 81 14:58:30 -145.817597 0.003000 BFGS: 82 14:58:30 -145.817601 0.002333 BFGS: 83 14:58:30 -145.817603 0.002281 BFGS: 84 14:58:30 -145.817605 0.001898 BFGS: 85 14:58:30 -145.817605 0.001454 BFGS: 86 14:58:31 -145.817606 0.001181 BFGS: 87 14:58:31 -145.817606 0.000952 BFGS: 88 14:58:31 -145.817606 0.000808 BFGS: 89 14:58:31 -145.817607 0.000981 BFGS: 90 14:58:31 -145.817607 0.000766 BFGS: 91 14:58:31 -145.817608 0.000292 BFGS: 92 14:58:31 -145.817608 0.000050 BFGS: 93 14:58:31 -145.817608 0.000005 BFGS: 94 14:58:31 -145.817608 0.000001 BFGS: 95 14:58:31 -145.817608 0.000000 BFGS: 96 14:58:31 -145.817608 0.000000 BFGS: 97 14:58:31 -145.817608 0.000000 BFGS: 98 14:58:31 -145.817608 0.000000 Minimization converged after 98 steps. Maximum force component: 2.9098628285032486e-09 eV/Angstrom Maximum stress component: 3.6477212533484476e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.17167171e-01 1.97488232e-01 9.11132481e-01] [3.82832829e-01 1.97488232e-01 5.88867519e-01] [1.17167171e-01 6.97488232e-01 9.11132481e-01] [8.82832829e-01 6.97488232e-01 5.88867519e-01] [3.82832829e-01 8.02511768e-01 8.88675187e-02] [6.17167171e-01 8.02511768e-01 4.11132481e-01] [8.82832829e-01 3.02511768e-01 8.88675187e-02] [1.17167171e-01 3.02511768e-01 4.11132481e-01] [3.95830404e-17 5.54470204e-01 2.50000000e-01] [5.00000000e-01 5.44702044e-02 2.50000000e-01] [0.00000000e+00 4.45529796e-01 7.50000000e-01] [5.00000000e-01 9.45529796e-01 7.50000000e-01] [5.94582470e-01 4.38567647e-01 5.96481877e-01] [4.05417530e-01 4.38567647e-01 9.03518123e-01] [9.45824697e-02 9.38567647e-01 5.96481877e-01] [9.05417530e-01 9.38567647e-01 9.03518123e-01] [4.05417530e-01 5.61432353e-01 4.03518123e-01] [5.94582470e-01 5.61432353e-01 9.64818768e-02] [9.05417530e-01 6.14323529e-02 4.03518123e-01] [9.45824697e-02 6.14323529e-02 9.64818768e-02] [7.16179128e-01 8.91511513e-01 6.99294082e-01] [2.83820872e-01 8.91511513e-01 8.00705918e-01] [2.16179128e-01 3.91511513e-01 6.99294082e-01] [7.83820872e-01 3.91511513e-01 8.00705918e-01] [2.83820872e-01 1.08488487e-01 3.00705918e-01] [7.16179128e-01 1.08488487e-01 1.99294082e-01] [7.83820872e-01 6.08488487e-01 3.00705918e-01] [2.16179128e-01 6.08488487e-01 1.99294082e-01]] cellpar = Cell([[11.234780817903301, -2.4253918902233e-18, 0.05787268023257589], [-1.1138072269569347e-18, 4.77175232567219, -6.339517840575298e-18], [0.7677160565611756, -6.6079170339726e-18, 4.960716028992734]]) forces = [[-1.16917079e-09 -5.83897514e-13 2.62876737e-09] [ 1.16917079e-09 -5.83897514e-13 -2.62876737e-09] [-1.16917079e-09 -5.83897514e-13 2.62876737e-09] [ 1.16917079e-09 -5.83897514e-13 -2.62876737e-09] [ 1.16917079e-09 5.83897514e-13 -2.62876737e-09] [-1.16917079e-09 5.83897514e-13 2.62876737e-09] [ 1.16917079e-09 5.83897514e-13 -2.62876737e-09] [-1.16917079e-09 5.83897514e-13 2.62876737e-09] [ 2.63993964e-28 -1.13179502e-09 1.50266926e-27] [ 2.64028584e-28 -1.13179502e-09 1.50266944e-27] [-2.64104287e-28 1.13179502e-09 -1.50315861e-27] [-2.64104287e-28 1.13179502e-09 -1.50315861e-27] [ 8.86111397e-10 -1.07850968e-12 -2.88297594e-09] [-8.86111397e-10 -1.07850968e-12 2.88297594e-09] [ 8.86111397e-10 -1.07850968e-12 -2.88297594e-09] [-8.86111397e-10 -1.07850968e-12 2.88297594e-09] [-8.86111397e-10 1.07850968e-12 2.88297594e-09] [ 8.86111397e-10 1.07850968e-12 -2.88297594e-09] [-8.86111397e-10 1.07850968e-12 2.88297594e-09] [ 8.86111397e-10 1.07850968e-12 -2.88297594e-09] [ 2.90986283e-09 7.84114664e-10 -1.13879889e-09] [-2.90986283e-09 7.84114664e-10 1.13879889e-09] [ 2.90986283e-09 7.84114664e-10 -1.13879889e-09] [-2.90986283e-09 7.84114664e-10 1.13879889e-09] [-2.90986283e-09 -7.84114664e-10 1.13879889e-09] [ 2.90986283e-09 -7.84114664e-10 -1.13879889e-09] [-2.90986283e-09 -7.84114664e-10 1.13879889e-09] [ 2.90986283e-09 -7.84114664e-10 -1.13879889e-09]] stress = [-1.44389804e-10 8.60863521e-11 -3.64772125e-10 1.53573038e-29 7.19507910e-11 -3.69820978e-29] energy per atom = -5.207771705371954 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 14:58:35 -139.521561 2.520040 BFGS: 1 14:58:35 -139.984054 2.425470 BFGS: 2 14:58:35 -140.530835 2.318816 BFGS: 3 14:58:35 -141.036145 2.276810 BFGS: 4 14:58:35 -141.484912 2.301223 BFGS: 5 14:58:35 -141.809570 2.290291 BFGS: 6 14:58:36 -142.079398 2.230919 BFGS: 7 14:58:36 -142.339141 2.169371 BFGS: 8 14:58:36 -142.589575 2.105805 BFGS: 9 14:58:36 -142.834063 2.039515 BFGS: 10 14:58:36 -143.075679 1.969584 BFGS: 11 14:58:36 -143.314264 1.895892 BFGS: 12 14:58:36 -143.546914 1.819248 BFGS: 13 14:58:36 -143.769956 1.740947 BFGS: 14 14:58:36 -143.980992 1.662124 BFGS: 15 14:58:36 -144.162595 1.390127 BFGS: 16 14:58:36 -144.335772 1.275791 BFGS: 17 14:58:37 -144.498610 1.183640 BFGS: 18 14:58:37 -144.596689 0.969540 BFGS: 19 14:58:37 -144.733614 0.880991 BFGS: 20 14:58:37 -144.859911 0.792965 BFGS: 21 14:58:37 -144.971089 0.702322 BFGS: 22 14:58:37 -145.065545 0.610562 BFGS: 23 14:58:37 -145.143038 0.521218 BFGS: 24 14:58:37 -145.203814 0.443232 BFGS: 25 14:58:37 -145.254520 0.384192 BFGS: 26 14:58:37 -145.291715 0.567183 BFGS: 27 14:58:37 -145.333120 0.577467 BFGS: 28 14:58:37 -145.332315 0.378521 BFGS: 29 14:58:37 -145.368852 0.454931 BFGS: 30 14:58:37 -145.253066 0.590436 BFGS: 31 14:58:37 -145.415106 0.288408 BFGS: 32 14:58:37 -145.427037 0.177606 BFGS: 33 14:58:37 -145.457668 0.183937 BFGS: 34 14:58:37 -145.464558 0.207191 BFGS: 35 14:58:37 -145.468538 0.203884 BFGS: 36 14:58:37 -145.475808 0.209082 BFGS: 37 14:58:37 -145.480482 0.194712 BFGS: 38 14:58:37 -145.485096 0.153229 BFGS: 39 14:58:37 -145.489925 0.142638 BFGS: 40 14:58:37 -145.496857 0.179030 BFGS: 41 14:58:38 -145.499499 0.153902 BFGS: 42 14:58:38 -145.502353 0.131680 BFGS: 43 14:58:38 -145.505805 0.071173 BFGS: 44 14:58:38 -145.507081 0.050129 BFGS: 45 14:58:38 -145.508566 0.051325 BFGS: 46 14:58:38 -145.509007 0.038904 BFGS: 47 14:58:38 -145.509338 0.030369 BFGS: 48 14:58:38 -145.509595 0.028272 BFGS: 49 14:58:38 -145.509905 0.030027 BFGS: 50 14:58:38 -145.510091 0.027162 BFGS: 51 14:58:38 -145.510214 0.025351 BFGS: 52 14:58:38 -145.510320 0.030605 BFGS: 53 14:58:38 -145.510449 0.036036 BFGS: 54 14:58:38 -145.510575 0.032430 BFGS: 55 14:58:38 -145.510657 0.021648 BFGS: 56 14:58:38 -145.510706 0.015090 BFGS: 57 14:58:38 -145.510766 0.016307 BFGS: 58 14:58:38 -145.510866 0.020446 BFGS: 59 14:58:39 -145.510994 0.024049 BFGS: 60 14:58:39 -145.511097 0.017235 BFGS: 61 14:58:39 -145.511145 0.008576 BFGS: 62 14:58:39 -145.511160 0.007161 BFGS: 63 14:58:39 -145.511167 0.006319 BFGS: 64 14:58:39 -145.511173 0.005056 BFGS: 65 14:58:39 -145.511177 0.003923 BFGS: 66 14:58:39 -145.511180 0.003853 BFGS: 67 14:58:39 -145.511183 0.002990 BFGS: 68 14:58:39 -145.511185 0.001712 BFGS: 69 14:58:39 -145.511186 0.001642 BFGS: 70 14:58:39 -145.511186 0.001877 BFGS: 71 14:58:39 -145.511186 0.001979 BFGS: 72 14:58:39 -145.511186 0.002145 BFGS: 73 14:58:39 -145.511186 0.002155 BFGS: 74 14:58:39 -145.511186 0.002252 BFGS: 75 14:58:40 -145.511186 0.002332 BFGS: 76 14:58:40 -145.511186 0.002434 BFGS: 77 14:58:40 -145.511186 0.002457 BFGS: 78 14:58:40 -145.511187 0.003038 BFGS: 79 14:58:40 -145.511187 0.002861 BFGS: 80 14:58:40 -145.511188 0.001517 BFGS: 81 14:58:40 -145.511188 0.000326 BFGS: 82 14:58:40 -145.511188 0.000020 BFGS: 83 14:58:40 -145.511188 0.000003 BFGS: 84 14:58:40 -145.511188 0.000000 BFGS: 85 14:58:40 -145.511188 0.000000 BFGS: 86 14:58:40 -145.511188 0.000000 Minimization converged after 86 steps. Maximum force component: 2.68062348186826e-09 eV/Angstrom Maximum stress component: 3.330105169156863e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87645029 0.69443876 0.0871856 ] [0.12354971 0.69443876 0.4128144 ] [0.37645029 0.19443876 0.0871856 ] [0.62354971 0.19443876 0.4128144 ] [0.12354971 0.30556124 0.9128144 ] [0.87645029 0.30556124 0.5871856 ] [0.62354971 0.80556124 0.9128144 ] [0.37645029 0.80556124 0.5871856 ] [1. 0.44991316 0.25 ] [0.5 0.94991316 0.25 ] [1. 0.55008684 0.75 ] [0.5 0.05008684 0.75 ] [0.90062568 0.94075368 0.39002149] [0.09937432 0.94075368 0.10997851] [0.40062568 0.44075368 0.39002149] [0.59937432 0.44075368 0.10997851] [0.09937432 0.05924632 0.60997851] [0.90062568 0.05924632 0.89002149] [0.59937432 0.55924632 0.60997851] [0.40062568 0.55924632 0.89002149] [0.78585739 0.39552536 0.3069514 ] [0.21414261 0.39552536 0.1930486 ] [0.28585739 0.89552536 0.3069514 ] [0.71414261 0.89552536 0.1930486 ] [0.21414261 0.60447464 0.6930486 ] [0.78585739 0.60447464 0.8069514 ] [0.71414261 0.10447464 0.6930486 ] [0.28585739 0.10447464 0.8069514 ]] cellpar = Cell([[11.607920447172402, -1.76648781538509e-18, 0.0220875294747272], [-7.406453449948345e-19, 4.750293735570327, -6.629659494763407e-19], [1.0445886652289809, -8.425054142763619e-19, 4.945730489901415]]) forces = [[-2.68062348e-09 -1.37217742e-09 -1.32124366e-09] [ 2.68062348e-09 -1.37217742e-09 1.32124366e-09] [-2.68062348e-09 -1.37217742e-09 -1.32124366e-09] [ 2.68062348e-09 -1.37217742e-09 1.32124366e-09] [ 2.68062348e-09 1.37217742e-09 1.32124366e-09] [-2.68062348e-09 1.37217742e-09 -1.32124366e-09] [ 2.68062348e-09 1.37217742e-09 1.32124366e-09] [-2.68062348e-09 1.37217742e-09 -1.32124366e-09] [ 6.21997624e-29 -3.84249348e-10 5.36314047e-29] [ 6.20967580e-29 -3.84249348e-10 5.31437180e-29] [-6.11581375e-29 3.84249348e-10 -5.41169134e-29] [-6.11581375e-29 3.84249348e-10 -5.41169134e-29] [ 1.12612597e-11 -1.30731752e-09 1.16910952e-09] [-1.12612597e-11 -1.30731752e-09 -1.16910952e-09] [ 1.12612597e-11 -1.30731752e-09 1.16910952e-09] [-1.12612597e-11 -1.30731752e-09 -1.16910952e-09] [-1.12612597e-11 1.30731752e-09 -1.16910952e-09] [ 1.12612597e-11 1.30731752e-09 1.16910952e-09] [-1.12612597e-11 1.30731752e-09 -1.16910952e-09] [ 1.12612597e-11 1.30731752e-09 1.16910952e-09] [-1.13745689e-10 3.47971790e-11 1.49272491e-09] [ 1.13745689e-10 3.47971790e-11 -1.49272491e-09] [-1.13745689e-10 3.47971790e-11 1.49272491e-09] [ 1.13745689e-10 3.47971790e-11 -1.49272491e-09] [ 1.13745689e-10 -3.47971790e-11 -1.49272491e-09] [-1.13745689e-10 -3.47971790e-11 1.49272491e-09] [ 1.13745689e-10 -3.47971790e-11 -1.49272491e-09] [-1.13745689e-10 -3.47971790e-11 1.49272491e-09]] stress = [-1.56654722e-11 1.35502382e-10 -3.33010517e-10 4.86219824e-30 3.57688525e-11 -5.85021575e-30] energy per atom = -5.196828149294506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1