element(s): ['C', 'Fe'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5819', '1.2548953', '0.8153317', '0.87935833', '0.56538952', '0.033374357', '0.1447984', '0.82176834', '0.9394567', '0.34163619'] Parameter values for parameter set 1: ['5.3664', '1.2922443', '0.93984794', '0.35738638', '0.54444402', '0.046892097', '0.3121214', '0.81680202', '0.93061887', '0.16103236'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.87935833 0.25 0.56538952] [0.03337436 0.25 0.1447984 ] [0.82176834 0.9394567 0.34163619]] spacegroup = 62 cell = [[5.5819, 0, 0], [0, 7.0047, 0], [0, 0, 4.5511]] ========================================= Step Time Energy fmax BFGS: 0 15:46:13 -58.315980 6.328339 BFGS: 1 15:46:13 -59.964367 3.228790 BFGS: 2 15:46:13 -61.455669 3.328523 BFGS: 3 15:46:13 -62.722078 3.640234 BFGS: 4 15:46:14 -64.143528 4.372680 BFGS: 5 15:46:14 -67.141221 6.342569 BFGS: 6 15:46:14 -71.145826 5.683104 BFGS: 7 15:46:14 -73.416712 2.925330 BFGS: 8 15:46:14 -75.496789 3.588955 BFGS: 9 15:46:14 -76.193727 3.096722 BFGS: 10 15:46:14 -76.995152 3.029428 BFGS: 11 15:46:14 -77.678317 2.372685 BFGS: 12 15:46:14 -78.240324 1.961434 BFGS: 13 15:46:14 -78.676909 1.922805 BFGS: 14 15:46:14 -79.008497 1.796091 BFGS: 15 15:46:14 -79.259929 1.464601 BFGS: 16 15:46:14 -79.418041 1.020415 BFGS: 17 15:46:14 -79.482142 0.968758 BFGS: 18 15:46:14 -79.520294 0.944771 BFGS: 19 15:46:14 -79.579314 0.870689 BFGS: 20 15:46:14 -79.602371 0.813471 BFGS: 21 15:46:14 -79.640049 0.698237 BFGS: 22 15:46:14 -79.650283 0.768496 BFGS: 23 15:46:14 -79.658368 0.710388 BFGS: 24 15:46:14 -79.662908 0.707856 BFGS: 25 15:46:14 -79.668364 0.697392 BFGS: 26 15:46:14 -79.676754 0.674552 BFGS: 27 15:46:14 -79.689559 0.636401 BFGS: 28 15:46:14 -79.700759 0.622798 BFGS: 29 15:46:14 -79.706521 0.566486 BFGS: 30 15:46:14 -79.708425 0.536618 BFGS: 31 15:46:14 -79.712310 0.496560 BFGS: 32 15:46:14 -79.714981 0.485176 BFGS: 33 15:46:14 -79.719164 0.468419 BFGS: 34 15:46:14 -79.722787 0.509104 BFGS: 35 15:46:15 -79.725427 0.558683 BFGS: 36 15:46:15 -79.726770 0.575827 BFGS: 37 15:46:15 -79.727969 0.564472 BFGS: 38 15:46:15 -79.728835 0.527180 BFGS: 39 15:46:15 -79.729386 0.486028 BFGS: 40 15:46:15 -79.729909 0.493546 BFGS: 41 15:46:15 -79.730796 0.500076 BFGS: 42 15:46:15 -79.732497 0.504143 BFGS: 43 15:46:15 -79.732739 0.575561 BFGS: 44 15:46:15 -79.735513 0.498106 BFGS: 45 15:46:15 -79.736958 0.490391 BFGS: 46 15:46:15 -79.739019 0.477196 BFGS: 47 15:46:15 -79.739457 0.476706 BFGS: 48 15:46:15 -79.740247 0.473376 BFGS: 49 15:46:15 -79.740357 0.472427 BFGS: 50 15:46:15 -79.740466 0.472457 BFGS: 51 15:46:15 -79.740558 0.472121 BFGS: 52 15:46:15 -79.740865 0.470503 BFGS: 53 15:46:15 -79.741310 0.467642 BFGS: 54 15:46:15 -79.741830 0.463853 BFGS: 55 15:46:15 -79.742091 0.462527 BFGS: 56 15:46:15 -79.742150 0.463107 BFGS: 57 15:46:16 -79.742165 0.463445 BFGS: 58 15:46:16 -79.742172 0.463822 BFGS: 59 15:46:16 -79.742173 0.463835 BFGS: 60 15:46:16 -79.742189 0.465965 BFGS: 61 15:46:16 -79.742217 0.468594 BFGS: 62 15:46:16 -79.742305 0.473655 BFGS: 63 15:46:16 -79.742521 0.481084 BFGS: 64 15:46:16 -79.743099 0.492861 BFGS: 65 15:46:17 -79.744584 0.510181 BFGS: 66 15:46:17 -79.748402 0.534067 BFGS: 67 15:46:17 -79.757875 0.561647 BFGS: 68 15:46:17 -79.779536 0.579799 BFGS: 69 15:46:17 -79.816095 0.544018 BFGS: 70 15:46:17 -79.855416 0.452364 BFGS: 71 15:46:17 -79.892891 0.329213 BFGS: 72 15:46:17 -79.924776 0.196542 BFGS: 73 15:46:17 -79.948118 0.119925 BFGS: 74 15:46:17 -79.961005 0.088499 BFGS: 75 15:46:18 -79.963947 0.083380 BFGS: 76 15:46:18 -79.965934 0.066063 BFGS: 77 15:46:18 -79.968007 0.024057 BFGS: 78 15:46:18 -79.968698 0.011576 BFGS: 79 15:46:18 -79.968803 0.004254 BFGS: 80 15:46:18 -79.968815 0.000580 BFGS: 81 15:46:18 -79.968815 0.000106 BFGS: 82 15:46:18 -79.968815 0.000037 BFGS: 83 15:46:19 -79.968815 0.000013 BFGS: 84 15:46:19 -79.968815 0.000002 BFGS: 85 15:46:19 -79.968815 0.000000 BFGS: 86 15:46:19 -79.968815 0.000000 BFGS: 87 15:46:19 -79.968815 0.000000 Minimization converged after 87 steps. Maximum force component: 2.2266419551923333e-09 eV/Angstrom Maximum stress component: 4.398050598540359e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.96555262 0.25 0.57810228] [0.53444738 0.75 0.07810228] [0.03444738 0.75 0.42189772] [0.46555262 0.25 0.92189772] [0.96566295 0.25 0.1687073 ] [0.53433705 0.75 0.6687073 ] [0.03433705 0.75 0.8312927 ] [0.46566295 0.25 0.3312927 ] [0.79486239 0.92900853 0.22705302] [0.70513761 0.07099147 0.72705302] [0.20513761 0.42900853 0.77294698] [0.29486239 0.57099147 0.27294698] [0.20513761 0.07099147 0.77294698] [0.29486239 0.92900853 0.27294698] [0.79486239 0.57099147 0.22705302] [0.70513761 0.42900853 0.72705302]] cellpar = Cell([[5.036821006125549, 1.0574435022362578e-36, 0.0], [-4.713959887511059e-35, 6.756655992167954, 0.0], [0.0, 0.0, 4.524926885088513]]) forces = [[ 2.22664196e-09 4.67467092e-46 -9.83028550e-11] [-2.22664196e-09 -6.66257720e-31 -9.83028550e-11] [-2.22664196e-09 -6.66257720e-31 9.83028550e-11] [ 2.22664196e-09 4.67467092e-46 9.83028550e-11] [-5.20005642e-10 6.66257720e-31 -5.42082740e-10] [ 5.20005642e-10 -6.66257720e-31 -5.42082740e-10] [ 5.20005642e-10 1.09171358e-46 5.42082740e-10] [-5.20005642e-10 3.33128860e-31 5.42082740e-10] [ 1.30764921e-09 3.85501842e-10 9.54972342e-10] [-1.30764921e-09 -3.85501842e-10 9.54972342e-10] [-1.30764921e-09 3.85501842e-10 -9.54972342e-10] [ 1.30764921e-09 -3.85501842e-10 -9.54972342e-10] [-1.30764921e-09 -3.85501842e-10 -9.54972342e-10] [ 1.30764921e-09 3.85501842e-10 -9.54972342e-10] [ 1.30764921e-09 -3.85501842e-10 9.54972342e-10] [-1.30764921e-09 3.85501842e-10 9.54972342e-10]] stress = [ 4.39805060e-11 -5.20117500e-12 2.36636672e-11 0.00000000e+00 0.00000000e+00 3.72140579e-46] energy per atom = -4.9980509342434365 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.35738638 0.25 0.54444402] [0.0468921 0.25 0.3121214 ] [0.81680202 0.93061887 0.16103236]] spacegroup = 62 cell = [[5.3664, 0, 0], [0, 6.9347, 0], [0, 0, 5.0436]] ========================================= Step Time Energy fmax BFGS: 0 15:46:23 -51.130788 7.904132 BFGS: 1 15:46:23 -53.207809 6.644354 BFGS: 2 15:46:23 -55.163075 5.734888 BFGS: 3 15:46:23 -56.965791 5.090598 BFGS: 4 15:46:23 -58.622341 4.504472 BFGS: 5 15:46:23 -60.125979 3.864754 BFGS: 6 15:46:23 -61.505590 3.632186 BFGS: 7 15:46:23 -62.913052 3.737376 BFGS: 8 15:46:23 -64.211289 3.745851 BFGS: 9 15:46:23 -65.204202 4.530827 BFGS: 10 15:46:23 -66.128281 5.380637 BFGS: 11 15:46:23 -67.157068 5.863454 BFGS: 12 15:46:24 -69.022735 5.822405 BFGS: 13 15:46:24 -71.528892 3.703228 BFGS: 14 15:46:24 -72.727533 2.487581 BFGS: 15 15:46:24 -74.162576 5.805961 BFGS: 16 15:46:24 -75.372284 3.758074 BFGS: 17 15:46:24 -76.691713 2.275247 BFGS: 18 15:46:24 -77.624567 1.669770 BFGS: 19 15:46:24 -78.045808 1.387022 BFGS: 20 15:46:24 -78.227817 1.275015 BFGS: 21 15:46:24 -78.413030 1.190017 BFGS: 22 15:46:24 -78.562767 1.143417 BFGS: 23 15:46:24 -78.698973 1.114507 BFGS: 24 15:46:25 -78.827919 1.083618 BFGS: 25 15:46:25 -78.950296 1.046814 BFGS: 26 15:46:25 -79.064983 0.988539 BFGS: 27 15:46:25 -79.161444 1.015875 BFGS: 28 15:46:25 -79.247816 1.258891 BFGS: 29 15:46:25 -79.335690 1.140468 BFGS: 30 15:46:25 -79.406224 0.928378 BFGS: 31 15:46:25 -79.457242 0.811391 BFGS: 32 15:46:25 -79.503385 0.666205 BFGS: 33 15:46:25 -79.538042 0.496953 BFGS: 34 15:46:25 -79.562683 0.479672 BFGS: 35 15:46:25 -79.593053 1.206306 BFGS: 36 15:46:25 -79.638250 0.521297 BFGS: 37 15:46:25 -79.664036 0.355706 BFGS: 38 15:46:25 -79.719377 0.346945 BFGS: 39 15:46:25 -79.750510 0.403330 BFGS: 40 15:46:25 -79.777292 0.430893 BFGS: 41 15:46:25 -79.811921 0.441099 BFGS: 42 15:46:26 -79.839808 0.376904 BFGS: 43 15:46:26 -79.857628 0.305175 BFGS: 44 15:46:26 -79.867772 0.411136 BFGS: 45 15:46:26 -79.880044 0.431303 BFGS: 46 15:46:26 -79.894530 0.341714 BFGS: 47 15:46:26 -79.906333 0.302497 BFGS: 48 15:46:26 -79.916928 0.239712 BFGS: 49 15:46:26 -79.929627 0.242110 BFGS: 50 15:46:26 -79.940988 0.254003 BFGS: 51 15:46:26 -79.946259 0.134141 BFGS: 52 15:46:26 -79.947548 0.107265 BFGS: 53 15:46:26 -79.948019 0.112834 BFGS: 54 15:46:26 -79.948727 0.122274 BFGS: 55 15:46:26 -79.950036 0.138214 BFGS: 56 15:46:26 -79.952281 0.159117 BFGS: 57 15:46:26 -79.955541 0.166869 BFGS: 58 15:46:26 -79.958903 0.143820 BFGS: 59 15:46:26 -79.961328 0.095014 BFGS: 60 15:46:26 -79.962917 0.066266 BFGS: 61 15:46:26 -79.963285 0.070600 BFGS: 62 15:46:26 -79.963492 0.079525 BFGS: 63 15:46:27 -79.963574 0.081326 BFGS: 64 15:46:27 -79.963735 0.082127 BFGS: 65 15:46:27 -79.963972 0.080323 BFGS: 66 15:46:27 -79.964444 0.073933 BFGS: 67 15:46:27 -79.965007 0.064357 BFGS: 68 15:46:27 -79.965407 0.057150 BFGS: 69 15:46:27 -79.965528 0.056496 BFGS: 70 15:46:27 -79.965557 0.057837 BFGS: 71 15:46:27 -79.965570 0.059253 BFGS: 72 15:46:27 -79.965576 0.060378 BFGS: 73 15:46:27 -79.965579 0.061146 BFGS: 74 15:46:27 -79.965580 0.061707 BFGS: 75 15:46:27 -79.965580 0.061997 BFGS: 76 15:46:27 -79.965580 0.062290 BFGS: 77 15:46:27 -79.965580 0.062302 BFGS: 78 15:46:27 -79.965580 0.062418 BFGS: 79 15:46:27 -79.965581 0.062490 BFGS: 80 15:46:27 -79.965581 0.062653 BFGS: 81 15:46:27 -79.965583 0.062870 BFGS: 82 15:46:27 -79.965587 0.063207 BFGS: 83 15:46:27 -79.965598 0.063660 BFGS: 84 15:46:27 -79.965627 0.064175 BFGS: 85 15:46:27 -79.965700 0.064425 BFGS: 86 15:46:27 -79.965883 0.069781 BFGS: 87 15:46:27 -79.966300 0.085532 BFGS: 88 15:46:27 -79.967085 0.093806 BFGS: 89 15:46:27 -79.968061 0.074678 BFGS: 90 15:46:27 -79.968666 0.032244 BFGS: 91 15:46:28 -79.968806 0.005101 BFGS: 92 15:46:28 -79.968815 0.000442 BFGS: 93 15:46:28 -79.968815 0.000062 BFGS: 94 15:46:28 -79.968815 0.000003 BFGS: 95 15:46:28 -79.968815 0.000000 BFGS: 96 15:46:28 -79.968815 0.000000 BFGS: 97 15:46:28 -79.968815 0.000000 Minimization converged after 97 steps. Maximum force component: 4.423772384130044e-09 eV/Angstrom Maximum stress component: 2.4471411891952927e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.46555262 0.25 0.57810228] [0.03444738 0.75 0.07810228] [0.53444738 0.75 0.42189772] [0.96555262 0.25 0.92189772] [0.96566295 0.25 0.3312927 ] [0.53433705 0.75 0.8312927 ] [0.03433705 0.75 0.6687073 ] [0.46566295 0.25 0.1687073 ] [0.79486239 0.92900853 0.27294698] [0.70513761 0.07099147 0.77294698] [0.20513761 0.42900853 0.72705302] [0.29486239 0.57099147 0.22705302] [0.20513761 0.07099147 0.72705302] [0.29486239 0.92900853 0.22705302] [0.79486239 0.57099147 0.27294698] [0.70513761 0.42900853 0.77294698]] cellpar = Cell([[5.036821005985842, -5.4619445473327284e-36, 0.0], [-3.6331073230042386e-35, 6.756655992313948, 0.0], [0.0, 0.0, 4.524926885409717]]) forces = [[-1.13492933e-09 3.99754632e-30 4.42377238e-09] [ 1.13492933e-09 -5.33006176e-30 4.42377238e-09] [ 1.13492933e-09 -5.33006176e-30 -4.42377238e-09] [-1.13492933e-09 5.33006176e-30 -4.42377238e-09] [ 6.64146450e-10 -6.66257720e-31 7.49148899e-10] [-6.64146450e-10 -1.33251544e-30 7.49148899e-10] [-6.64146450e-10 2.66503088e-30 -7.49148899e-10] [ 6.64146450e-10 8.32822150e-31 -7.49148899e-10] [ 3.88730063e-10 7.25896006e-10 9.55016912e-10] [-3.88730063e-10 -7.25896006e-10 9.55016912e-10] [-3.88730063e-10 7.25896006e-10 -9.55016912e-10] [ 3.88730063e-10 -7.25896006e-10 -9.55016912e-10] [-3.88730063e-10 -7.25896006e-10 -9.55016912e-10] [ 3.88730063e-10 7.25896006e-10 -9.55016912e-10] [ 3.88730063e-10 -7.25896006e-10 9.55016912e-10] [-3.88730063e-10 7.25896006e-10 9.55016912e-10]] stress = [ 7.10415897e-11 1.10572907e-10 2.44714119e-10 0.00000000e+00 0.00000000e+00 -6.87910017e-46] energy per atom = -4.998050934243435 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0