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_002 ==== 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 11:36:25 -138.567919 2.7945 BFGS: 1 11:36:26 -139.024138 2.7509 BFGS: 2 11:36:26 -139.558638 2.6912 BFGS: 3 11:36:26 -140.056704 2.6265 BFGS: 4 11:36:26 -140.480447 2.5656 BFGS: 5 11:36:26 -140.833783 2.5041 BFGS: 6 11:36:26 -141.166595 2.4404 BFGS: 7 11:36:26 -141.483646 2.3752 BFGS: 8 11:36:26 -141.789830 2.3082 BFGS: 9 11:36:26 -142.088821 2.2383 BFGS: 10 11:36:26 -142.381092 2.1651 BFGS: 11 11:36:26 -142.663997 2.0893 BFGS: 12 11:36:26 -142.933879 2.0119 BFGS: 13 11:36:26 -143.188516 1.9366 BFGS: 14 11:36:26 -143.427610 1.8606 BFGS: 15 11:36:26 -143.651446 1.7838 BFGS: 16 11:36:26 -143.860249 1.7066 BFGS: 17 11:36:26 -144.054250 1.6290 BFGS: 18 11:36:27 -144.233759 1.5514 BFGS: 19 11:36:27 -144.399191 1.4739 BFGS: 20 11:36:27 -144.551067 1.3969 BFGS: 21 11:36:27 -144.690005 1.3204 BFGS: 22 11:36:27 -144.816695 1.2446 BFGS: 23 11:36:27 -144.918438 0.6957 BFGS: 24 11:36:27 -145.005233 0.6664 BFGS: 25 11:36:27 -145.092756 0.5413 BFGS: 26 11:36:27 -145.163669 0.4563 BFGS: 27 11:36:27 -145.219447 0.3765 BFGS: 28 11:36:28 -145.249935 0.5334 BFGS: 29 11:36:28 -145.296819 0.4137 BFGS: 30 11:36:28 -145.356032 0.3817 BFGS: 31 11:36:28 -145.383381 0.4193 BFGS: 32 11:36:28 -145.431182 0.3264 BFGS: 33 11:36:28 -145.459494 0.3691 BFGS: 34 11:36:28 -145.559984 0.6556 BFGS: 35 11:36:28 -145.585321 0.6518 BFGS: 36 11:36:28 -145.684594 0.4622 BFGS: 37 11:36:28 -145.723427 0.3898 BFGS: 38 11:36:28 -145.749134 0.2830 BFGS: 39 11:36:28 -145.764377 0.1590 BFGS: 40 11:36:28 -145.768935 0.1581 BFGS: 41 11:36:29 -145.771934 0.3443 BFGS: 42 11:36:29 -145.775113 0.2149 BFGS: 43 11:36:29 -145.776445 0.1722 BFGS: 44 11:36:29 -145.779882 0.1528 BFGS: 45 11:36:29 -145.782861 0.1585 BFGS: 46 11:36:29 -145.778024 0.4204 BFGS: 47 11:36:29 -145.790687 0.1567 BFGS: 48 11:36:29 -145.796246 0.0989 BFGS: 49 11:36:29 -145.801284 0.0623 BFGS: 50 11:36:29 -145.801626 0.1122 BFGS: 51 11:36:29 -145.802612 0.0605 BFGS: 52 11:36:29 -145.803192 0.0500 BFGS: 53 11:36:29 -145.803982 0.0398 BFGS: 54 11:36:29 -145.804619 0.0429 BFGS: 55 11:36:29 -145.805129 0.0445 BFGS: 56 11:36:29 -145.805763 0.0636 BFGS: 57 11:36:29 -145.806442 0.0738 BFGS: 58 11:36:29 -145.807125 0.0665 BFGS: 59 11:36:29 -145.807829 0.0641 BFGS: 60 11:36:29 -145.808502 0.0808 BFGS: 61 11:36:29 -145.809320 0.0972 BFGS: 62 11:36:29 -145.809907 0.0807 BFGS: 63 11:36:29 -145.810489 0.0520 BFGS: 64 11:36:29 -145.811148 0.0492 BFGS: 65 11:36:29 -145.812047 0.0765 BFGS: 66 11:36:29 -145.813216 0.1113 BFGS: 67 11:36:29 -145.814451 0.0776 BFGS: 68 11:36:29 -145.815755 0.0490 BFGS: 69 11:36:29 -145.816632 0.0410 BFGS: 70 11:36:29 -145.817137 0.0427 BFGS: 71 11:36:29 -145.817281 0.0209 BFGS: 72 11:36:29 -145.817309 0.0127 BFGS: 73 11:36:29 -145.817325 0.0122 BFGS: 74 11:36:29 -145.817338 0.0128 BFGS: 75 11:36:29 -145.817381 0.0137 BFGS: 76 11:36:29 -145.817427 0.0141 BFGS: 77 11:36:29 -145.817506 0.0108 BFGS: 78 11:36:29 -145.817562 0.0094 BFGS: 79 11:36:29 -145.817587 0.0057 BFGS: 80 11:36:29 -145.817594 0.0045 BFGS: 81 11:36:29 -145.817597 0.0030 BFGS: 82 11:36:29 -145.817601 0.0023 BFGS: 83 11:36:29 -145.817603 0.0023 BFGS: 84 11:36:29 -145.817605 0.0019 BFGS: 85 11:36:29 -145.817605 0.0015 BFGS: 86 11:36:29 -145.817606 0.0012 BFGS: 87 11:36:29 -145.817606 0.0010 BFGS: 88 11:36:29 -145.817606 0.0008 BFGS: 89 11:36:30 -145.817607 0.0010 BFGS: 90 11:36:30 -145.817607 0.0008 BFGS: 91 11:36:30 -145.817608 0.0003 BFGS: 92 11:36:30 -145.817608 0.0000 BFGS: 93 11:36:30 -145.817608 0.0000 BFGS: 94 11:36:30 -145.817608 0.0000 BFGS: 95 11:36:30 -145.817608 0.0000 BFGS: 96 11:36:30 -145.817608 0.0000 BFGS: 97 11:36:30 -145.817608 0.0000 BFGS: 98 11:36:30 -145.817608 0.0000 Minimization converged after 98 steps. Maximum force component: 2.9098767528575373e-09 eV/Angstrom Maximum stress component: 3.647717509849372e-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] [7.90711097e-17 5.54470204e-01 2.50000000e-01] [5.00000000e-01 5.44702044e-02 2.50000000e-01] [1.08714222e-16 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([[11.2347808179033, -7.422186542742997e-19, 0.05787268023256449], [-3.032935625021538e-19, 4.77175232567219, -2.4959622531374862e-18], [0.7677160565611801, -2.5791908904522376e-18, 4.960716028992733]]) forces = [[-1.16918804e-09 -5.69610982e-13 2.62877088e-09] [ 1.16918804e-09 -5.69610982e-13 -2.62877088e-09] [-1.16918804e-09 -5.69610982e-13 2.62877088e-09] [ 1.16918804e-09 -5.69610982e-13 -2.62877088e-09] [ 1.16918804e-09 5.69610982e-13 -2.62877088e-09] [-1.16918804e-09 5.69610982e-13 2.62877088e-09] [ 1.16918804e-09 5.69610982e-13 -2.62877088e-09] [-1.16918804e-09 5.69610982e-13 2.62877088e-09] [ 7.19374036e-29 -1.13179940e-09 5.92010732e-28] [ 7.19374036e-29 -1.13179940e-09 5.92010732e-28] [-7.19374036e-29 1.13179940e-09 -5.92010732e-28] [-7.19374036e-29 1.13179940e-09 -5.92010732e-28] [ 8.86104894e-10 -1.07196738e-12 -2.88296319e-09] [-8.86104894e-10 -1.07196738e-12 2.88296319e-09] [ 8.86104894e-10 -1.07196738e-12 -2.88296319e-09] [-8.86104894e-10 -1.07196738e-12 2.88296319e-09] [-8.86104894e-10 1.07196738e-12 2.88296319e-09] [ 8.86104894e-10 1.07196738e-12 -2.88296319e-09] [-8.86104894e-10 1.07196738e-12 2.88296319e-09] [ 8.86104894e-10 1.07196738e-12 -2.88296319e-09] [ 2.90987675e-09 7.84112721e-10 -1.13880055e-09] [-2.90987675e-09 7.84112721e-10 1.13880055e-09] [ 2.90987675e-09 7.84112721e-10 -1.13880055e-09] [-2.90987675e-09 7.84112721e-10 1.13880055e-09] [-2.90987675e-09 -7.84112721e-10 1.13880055e-09] [ 2.90987675e-09 -7.84112721e-10 -1.13880055e-09] [-2.90987675e-09 -7.84112721e-10 1.13880055e-09] [ 2.90987675e-09 -7.84112721e-10 -1.13880055e-09]] stress = [-1.44389931e-10 8.60867398e-11 -3.64771751e-10 4.18180234e-30 7.19500757e-11 -1.00703666e-29] energy per atom = -5.2077717053719494 =============================================== ==== 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 11:36:36 -139.521561 2.5200 BFGS: 1 11:36:36 -139.984054 2.4255 BFGS: 2 11:36:36 -140.530835 2.3188 BFGS: 3 11:36:36 -141.036145 2.2768 BFGS: 4 11:36:36 -141.484912 2.3012 BFGS: 5 11:36:36 -141.809570 2.2903 BFGS: 6 11:36:37 -142.079398 2.2309 BFGS: 7 11:36:37 -142.339141 2.1694 BFGS: 8 11:36:37 -142.589575 2.1058 BFGS: 9 11:36:37 -142.834063 2.0395 BFGS: 10 11:36:37 -143.075679 1.9696 BFGS: 11 11:36:37 -143.314264 1.8959 BFGS: 12 11:36:37 -143.546914 1.8192 BFGS: 13 11:36:37 -143.769956 1.7409 BFGS: 14 11:36:37 -143.980992 1.6621 BFGS: 15 11:36:37 -144.162595 1.3901 BFGS: 16 11:36:37 -144.335772 1.2758 BFGS: 17 11:36:37 -144.498610 1.1836 BFGS: 18 11:36:37 -144.596689 0.9695 BFGS: 19 11:36:37 -144.733614 0.8810 BFGS: 20 11:36:37 -144.859911 0.7930 BFGS: 21 11:36:37 -144.971089 0.7023 BFGS: 22 11:36:37 -145.065545 0.6106 BFGS: 23 11:36:37 -145.143038 0.5212 BFGS: 24 11:36:37 -145.203814 0.4432 BFGS: 25 11:36:37 -145.254520 0.3842 BFGS: 26 11:36:37 -145.291715 0.5672 BFGS: 27 11:36:37 -145.333120 0.5775 BFGS: 28 11:36:37 -145.332315 0.3785 BFGS: 29 11:36:37 -145.368852 0.4549 BFGS: 30 11:36:37 -145.253066 0.5904 BFGS: 31 11:36:37 -145.415106 0.2884 BFGS: 32 11:36:37 -145.427037 0.1776 BFGS: 33 11:36:37 -145.457668 0.1839 BFGS: 34 11:36:37 -145.464558 0.2072 BFGS: 35 11:36:37 -145.468538 0.2039 BFGS: 36 11:36:37 -145.475808 0.2091 BFGS: 37 11:36:37 -145.480482 0.1947 BFGS: 38 11:36:37 -145.485096 0.1532 BFGS: 39 11:36:37 -145.489925 0.1426 BFGS: 40 11:36:38 -145.496857 0.1790 BFGS: 41 11:36:38 -145.499499 0.1539 BFGS: 42 11:36:38 -145.502353 0.1317 BFGS: 43 11:36:38 -145.505805 0.0712 BFGS: 44 11:36:38 -145.507081 0.0501 BFGS: 45 11:36:38 -145.508566 0.0513 BFGS: 46 11:36:38 -145.509007 0.0389 BFGS: 47 11:36:38 -145.509338 0.0304 BFGS: 48 11:36:38 -145.509595 0.0283 BFGS: 49 11:36:38 -145.509905 0.0300 BFGS: 50 11:36:38 -145.510091 0.0272 BFGS: 51 11:36:38 -145.510214 0.0254 BFGS: 52 11:36:38 -145.510320 0.0306 BFGS: 53 11:36:38 -145.510449 0.0360 BFGS: 54 11:36:38 -145.510575 0.0324 BFGS: 55 11:36:38 -145.510657 0.0216 BFGS: 56 11:36:38 -145.510706 0.0151 BFGS: 57 11:36:38 -145.510766 0.0163 BFGS: 58 11:36:38 -145.510866 0.0204 BFGS: 59 11:36:38 -145.510994 0.0240 BFGS: 60 11:36:38 -145.511097 0.0172 BFGS: 61 11:36:38 -145.511145 0.0086 BFGS: 62 11:36:38 -145.511160 0.0072 BFGS: 63 11:36:38 -145.511167 0.0063 BFGS: 64 11:36:38 -145.511173 0.0051 BFGS: 65 11:36:38 -145.511177 0.0039 BFGS: 66 11:36:38 -145.511180 0.0039 BFGS: 67 11:36:38 -145.511183 0.0030 BFGS: 68 11:36:38 -145.511185 0.0017 BFGS: 69 11:36:38 -145.511186 0.0016 BFGS: 70 11:36:38 -145.511186 0.0019 BFGS: 71 11:36:38 -145.511186 0.0020 BFGS: 72 11:36:38 -145.511186 0.0021 BFGS: 73 11:36:39 -145.511186 0.0022 BFGS: 74 11:36:39 -145.511186 0.0023 BFGS: 75 11:36:39 -145.511186 0.0023 BFGS: 76 11:36:39 -145.511186 0.0024 BFGS: 77 11:36:39 -145.511186 0.0025 BFGS: 78 11:36:39 -145.511187 0.0030 BFGS: 79 11:36:39 -145.511187 0.0029 BFGS: 80 11:36:39 -145.511188 0.0015 BFGS: 81 11:36:39 -145.511188 0.0003 BFGS: 82 11:36:39 -145.511188 0.0000 BFGS: 83 11:36:39 -145.511188 0.0000 BFGS: 84 11:36:39 -145.511188 0.0000 BFGS: 85 11:36:39 -145.511188 0.0000 BFGS: 86 11:36:39 -145.511188 0.0000 Minimization converged after 86 steps. Maximum force component: 2.680823369500747e-09 eV/Angstrom Maximum stress component: 3.330332978155777e-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 = [[8.76450288e-01 6.94438755e-01 8.71855991e-02] [1.23549712e-01 6.94438755e-01 4.12814401e-01] [3.76450288e-01 1.94438755e-01 8.71855991e-02] [6.23549712e-01 1.94438755e-01 4.12814401e-01] [1.23549712e-01 3.05561245e-01 9.12814401e-01] [8.76450288e-01 3.05561245e-01 5.87185599e-01] [6.23549712e-01 8.05561245e-01 9.12814401e-01] [3.76450288e-01 8.05561245e-01 5.87185599e-01] [1.00000000e+00 4.49913164e-01 2.50000000e-01] [5.00000000e-01 9.49913164e-01 2.50000000e-01] [9.57871953e-18 5.50086836e-01 7.50000000e-01] [5.00000000e-01 5.00868359e-02 7.50000000e-01] [9.00625675e-01 9.40753676e-01 3.90021495e-01] [9.93743247e-02 9.40753676e-01 1.09978505e-01] [4.00625675e-01 4.40753676e-01 3.90021495e-01] [5.99374325e-01 4.40753676e-01 1.09978505e-01] [9.93743247e-02 5.92463237e-02 6.09978505e-01] [9.00625675e-01 5.92463237e-02 8.90021495e-01] [5.99374325e-01 5.59246324e-01 6.09978505e-01] [4.00625675e-01 5.59246324e-01 8.90021495e-01] [7.85857386e-01 3.95525359e-01 3.06951395e-01] [2.14142614e-01 3.95525359e-01 1.93048605e-01] [2.85857386e-01 8.95525359e-01 3.06951395e-01] [7.14142614e-01 8.95525359e-01 1.93048605e-01] [2.14142614e-01 6.04474641e-01 6.93048605e-01] [7.85857386e-01 6.04474641e-01 8.06951395e-01] [7.14142614e-01 1.04474641e-01 6.93048605e-01] [2.85857386e-01 1.04474641e-01 8.06951395e-01]] cellpar = Cell([[11.607920447172404, -6.636160042692639e-19, 0.02208752947171447], [-3.0306457210533323e-19, 4.750293735570328, -5.253448622696854e-18], [1.044588665230263, -5.4130265441984396e-18, 4.945730489901139]]) forces = [[-2.68082337e-09 -1.37220504e-09 -1.32135674e-09] [ 2.68082337e-09 -1.37220504e-09 1.32135674e-09] [-2.68082337e-09 -1.37220504e-09 -1.32135674e-09] [ 2.68082337e-09 -1.37220504e-09 1.32135674e-09] [ 2.68082337e-09 1.37220504e-09 1.32135674e-09] [-2.68082337e-09 1.37220504e-09 -1.32135674e-09] [ 2.68082337e-09 1.37220504e-09 1.32135674e-09] [-2.68082337e-09 1.37220504e-09 -1.32135674e-09] [ 2.44115769e-29 -3.84246371e-10 4.24458365e-28] [ 2.45145813e-29 -3.84246371e-10 4.24946052e-28] [-2.44630791e-29 3.84246371e-10 -4.24702208e-28] [-2.44630791e-29 3.84246371e-10 -4.24702208e-28] [ 1.11994617e-11 -1.30737343e-09 1.16918678e-09] [-1.11994617e-11 -1.30737343e-09 -1.16918678e-09] [ 1.11994617e-11 -1.30737343e-09 1.16918678e-09] [-1.11994617e-11 -1.30737343e-09 -1.16918678e-09] [-1.11994617e-11 1.30737343e-09 -1.16918678e-09] [ 1.11994617e-11 1.30737343e-09 1.16918678e-09] [-1.11994617e-11 1.30737343e-09 -1.16918678e-09] [ 1.11994617e-11 1.30737343e-09 1.16918678e-09] [-1.13756694e-10 3.48029912e-11 1.49284080e-09] [ 1.13756694e-10 3.48029912e-11 -1.49284080e-09] [-1.13756694e-10 3.48029912e-11 1.49284080e-09] [ 1.13756694e-10 3.48029912e-11 -1.49284080e-09] [ 1.13756694e-10 -3.48029912e-11 -1.49284080e-09] [-1.13756694e-10 -3.48029912e-11 1.49284080e-09] [ 1.13756694e-10 -3.48029912e-11 -1.49284080e-09] [-1.13756694e-10 -3.48029912e-11 1.49284080e-09]] stress = [-1.56772406e-11 1.35500709e-10 -3.33033298e-10 7.66519436e-26 3.57702889e-11 -8.23517796e-27] energy per atom = -5.196828149294502 =============================================== 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