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: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== 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 11:43:42 -73.751356 2.756945 BFGS: 1 11:43:42 -74.143225 2.690774 BFGS: 2 11:43:42 -74.593096 2.630817 BFGS: 3 11:43:42 -74.996442 2.567333 BFGS: 4 11:43:42 -75.359299 2.500846 BFGS: 5 11:43:42 -75.686323 2.431439 BFGS: 6 11:43:42 -75.982360 2.359472 BFGS: 7 11:43:42 -76.252215 2.283565 BFGS: 8 11:43:42 -76.499769 2.204112 BFGS: 9 11:43:42 -76.728199 2.121481 BFGS: 10 11:43:42 -76.940048 2.036007 BFGS: 11 11:43:42 -77.137320 1.947993 BFGS: 12 11:43:42 -77.321573 1.857714 BFGS: 13 11:43:42 -77.493994 1.765409 BFGS: 14 11:43:42 -77.655474 1.671285 BFGS: 15 11:43:42 -77.806660 1.575522 BFGS: 16 11:43:42 -77.948005 1.478272 BFGS: 17 11:43:42 -78.079808 1.379664 BFGS: 18 11:43:42 -78.202249 1.279815 BFGS: 19 11:43:42 -78.315415 1.178834 BFGS: 20 11:43:42 -78.419332 1.076831 BFGS: 21 11:43:42 -78.513987 0.973932 BFGS: 22 11:43:42 -78.599351 0.870290 BFGS: 23 11:43:42 -78.675408 0.766106 BFGS: 24 11:43:42 -78.742177 0.661655 BFGS: 25 11:43:42 -78.799752 0.557324 BFGS: 26 11:43:42 -78.848340 0.453685 BFGS: 27 11:43:42 -78.888339 0.351981 BFGS: 28 11:43:42 -78.920461 0.416052 BFGS: 29 11:43:42 -78.945964 0.478045 BFGS: 30 11:43:42 -78.963383 0.596447 BFGS: 31 11:43:42 -78.979218 0.595647 BFGS: 32 11:43:42 -79.014472 0.524191 BFGS: 33 11:43:42 -79.036775 0.427313 BFGS: 34 11:43:42 -79.051119 0.318778 BFGS: 35 11:43:42 -79.062349 0.237216 BFGS: 36 11:43:42 -79.075522 0.217397 BFGS: 37 11:43:42 -79.090229 0.141189 BFGS: 38 11:43:42 -79.099501 0.149121 BFGS: 39 11:43:42 -79.104173 0.131230 BFGS: 40 11:43:42 -79.109861 0.105508 BFGS: 41 11:43:42 -79.113010 0.093897 BFGS: 42 11:43:42 -79.115161 0.062004 BFGS: 43 11:43:42 -79.115970 0.039784 BFGS: 44 11:43:42 -79.116270 0.034868 BFGS: 45 11:43:42 -79.116428 0.035617 BFGS: 46 11:43:42 -79.116590 0.037273 BFGS: 47 11:43:42 -79.116778 0.041306 BFGS: 48 11:43:42 -79.116993 0.042222 BFGS: 49 11:43:42 -79.117212 0.037230 BFGS: 50 11:43:42 -79.117408 0.026755 BFGS: 51 11:43:42 -79.117566 0.024892 BFGS: 52 11:43:42 -79.117694 0.026909 BFGS: 53 11:43:42 -79.117817 0.023497 BFGS: 54 11:43:42 -79.117938 0.016007 BFGS: 55 11:43:42 -79.118024 0.012588 BFGS: 56 11:43:42 -79.118066 0.009532 BFGS: 57 11:43:42 -79.118085 0.007903 BFGS: 58 11:43:42 -79.118098 0.005340 BFGS: 59 11:43:42 -79.118107 0.005814 BFGS: 60 11:43:42 -79.118112 0.004474 BFGS: 61 11:43:42 -79.118114 0.002651 BFGS: 62 11:43:42 -79.118115 0.002058 BFGS: 63 11:43:42 -79.118116 0.001875 BFGS: 64 11:43:42 -79.118116 0.001164 BFGS: 65 11:43:42 -79.118116 0.000464 BFGS: 66 11:43:42 -79.118116 0.000171 BFGS: 67 11:43:42 -79.118116 0.000056 BFGS: 68 11:43:42 -79.118116 0.000015 BFGS: 69 11:43:42 -79.118116 0.000002 BFGS: 70 11:43:42 -79.118116 0.000000 BFGS: 71 11:43:42 -79.118116 0.000000 BFGS: 72 11:43:42 -79.118116 0.000000 BFGS: 73 11:43:42 -79.118116 0.000000 Minimization converged after 73 steps. Maximum force component: 5.2907275990832225e-09 eV/Angstrom Maximum stress component: 1.8964783010447016e-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 = [[0.8779931 0.25 0.54685005] [0.6220069 0.75 0.04685005] [0.1220069 0.75 0.45314995] [0.3779931 0.25 0.95314995] [0.03834645 0.25 0.1552387 ] [0.46165355 0.75 0.6552387 ] [0.96165355 0.75 0.8447613 ] [0.53834645 0.25 0.3447613 ] [0.82151196 0.93355454 0.33596863] [0.67848804 0.06644546 0.83596863] [0.17848804 0.43355454 0.66403137] [0.32151196 0.56644546 0.16403137] [0.17848804 0.06644546 0.66403137] [0.32151196 0.93355454 0.16403137] [0.82151196 0.56644546 0.33596863] [0.67848804 0.43355454 0.83596863]] cellpar = Cell([[4.961039971471918, -1.462495088273034e-36, 0.0], [-2.5601927558486396e-36, 6.47265559456368, 0.0], [0.0, 0.0, 4.476638952695965]]) forces = [[ 3.29026342e-09 -9.69956725e-46 -1.68587694e-09] [-3.29026342e-09 9.69956725e-46 -1.68587694e-09] [-3.29026342e-09 9.69956725e-46 1.68587694e-09] [ 3.29026342e-09 1.59563280e-31 1.68587694e-09] [-3.70104719e-09 1.09105417e-45 5.29072760e-09] [ 3.70104719e-09 -1.27650624e-30 5.29072760e-09] [ 3.70104719e-09 -1.09105417e-45 -5.29072760e-09] [-3.70104719e-09 1.27650624e-30 -5.29072760e-09] [ 1.13627043e-09 -6.36721264e-10 -7.61769401e-10] [-1.13627043e-09 6.36721264e-10 -7.61769401e-10] [-1.13627043e-09 -6.36721264e-10 7.61769401e-10] [ 1.13627043e-09 6.36721264e-10 7.61769401e-10] [-1.13627043e-09 6.36721264e-10 7.61769401e-10] [ 1.13627043e-09 -6.36721264e-10 7.61769401e-10] [ 1.13627043e-09 6.36721264e-10 -7.61769401e-10] [-1.13627043e-09 -6.36721264e-10 -7.61769401e-10]] stress = [ 4.87549942e-11 1.89647830e-10 1.78517185e-10 0.00000000e+00 0.00000000e+00 -1.08405667e-46] energy per atom = -4.944882274350893 =============================================== ==== 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 11:43:43 -72.221847 3.320886 BFGS: 1 11:43:43 -72.674350 3.187812 BFGS: 2 11:43:43 -73.114760 3.032837 BFGS: 3 11:43:43 -73.521311 2.869651 BFGS: 4 11:43:43 -73.897622 2.704913 BFGS: 5 11:43:43 -74.250837 2.624233 BFGS: 6 11:43:43 -74.587277 2.559147 BFGS: 7 11:43:43 -74.908812 2.499341 BFGS: 8 11:43:43 -75.217239 2.446111 BFGS: 9 11:43:43 -75.512863 2.390440 BFGS: 10 11:43:43 -75.796134 2.332228 BFGS: 11 11:43:43 -76.067404 2.271379 BFGS: 12 11:43:43 -76.326948 2.207803 BFGS: 13 11:43:43 -76.574965 2.141414 BFGS: 14 11:43:43 -76.811590 2.072135 BFGS: 15 11:43:43 -77.036905 1.999895 BFGS: 16 11:43:43 -77.250940 1.924626 BFGS: 17 11:43:43 -77.453689 1.846267 BFGS: 18 11:43:43 -77.645107 1.764759 BFGS: 19 11:43:43 -77.825123 1.680047 BFGS: 20 11:43:43 -77.993641 1.592079 BFGS: 21 11:43:43 -78.150547 1.500805 BFGS: 22 11:43:43 -78.295710 1.406182 BFGS: 23 11:43:43 -78.428991 1.308168 BFGS: 24 11:43:43 -78.550241 1.206729 BFGS: 25 11:43:43 -78.659311 1.101837 BFGS: 26 11:43:43 -78.756055 0.993479 BFGS: 27 11:43:43 -78.840338 0.881658 BFGS: 28 11:43:43 -78.912047 0.766402 BFGS: 29 11:43:43 -78.971108 0.647785 BFGS: 30 11:43:43 -79.017511 0.525949 BFGS: 31 11:43:43 -79.051369 0.401179 BFGS: 32 11:43:43 -79.073043 0.274073 BFGS: 33 11:43:43 -79.083598 0.176960 BFGS: 34 11:43:43 -79.086796 0.197471 BFGS: 35 11:43:43 -79.093382 0.204796 BFGS: 36 11:43:43 -79.100113 0.171524 BFGS: 37 11:43:43 -79.104197 0.115175 BFGS: 38 11:43:43 -79.105863 0.102504 BFGS: 39 11:43:43 -79.107301 0.122442 BFGS: 40 11:43:43 -79.109658 0.130936 BFGS: 41 11:43:43 -79.112400 0.108918 BFGS: 42 11:43:43 -79.114458 0.061182 BFGS: 43 11:43:43 -79.115592 0.047445 BFGS: 44 11:43:43 -79.116448 0.042704 BFGS: 45 11:43:43 -79.117288 0.037811 BFGS: 46 11:43:44 -79.117816 0.022241 BFGS: 47 11:43:44 -79.117974 0.014572 BFGS: 48 11:43:44 -79.118011 0.012251 BFGS: 49 11:43:44 -79.118038 0.009630 BFGS: 50 11:43:44 -79.118072 0.006594 BFGS: 51 11:43:44 -79.118096 0.005045 BFGS: 52 11:43:44 -79.118105 0.003507 BFGS: 53 11:43:44 -79.118108 0.002561 BFGS: 54 11:43:44 -79.118109 0.002421 BFGS: 55 11:43:44 -79.118110 0.002479 BFGS: 56 11:43:44 -79.118110 0.002517 BFGS: 57 11:43:44 -79.118111 0.002437 BFGS: 58 11:43:44 -79.118111 0.002105 BFGS: 59 11:43:44 -79.118113 0.001738 BFGS: 60 11:43:44 -79.118113 0.001973 BFGS: 61 11:43:44 -79.118114 0.001657 BFGS: 62 11:43:44 -79.118115 0.001398 BFGS: 63 11:43:44 -79.118115 0.001238 BFGS: 64 11:43:44 -79.118116 0.001164 BFGS: 65 11:43:44 -79.118116 0.000819 BFGS: 66 11:43:44 -79.118116 0.000656 BFGS: 67 11:43:44 -79.118116 0.000465 BFGS: 68 11:43:44 -79.118116 0.000342 BFGS: 69 11:43:44 -79.118116 0.000207 BFGS: 70 11:43:44 -79.118116 0.000085 BFGS: 71 11:43:44 -79.118116 0.000025 BFGS: 72 11:43:44 -79.118116 0.000007 BFGS: 73 11:43:44 -79.118116 0.000002 BFGS: 74 11:43:44 -79.118116 0.000000 BFGS: 75 11:43:44 -79.118116 0.000000 BFGS: 76 11:43:44 -79.118116 0.000000 Minimization converged after 76 steps. Maximum force component: 2.6938641803364587e-09 eV/Angstrom Maximum stress component: 1.3575919046732245e-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 = [[0.3779931 0.25 0.54685005] [0.1220069 0.75 0.04685005] [0.6220069 0.75 0.45314995] [0.8779931 0.25 0.95314995] [0.03834645 0.25 0.3447613 ] [0.46165355 0.75 0.8447613 ] [0.96165355 0.75 0.6552387 ] [0.53834645 0.25 0.1552387 ] [0.82151196 0.93355454 0.16403137] [0.67848804 0.06644546 0.66403137] [0.17848804 0.43355454 0.83596863] [0.32151196 0.56644546 0.33596863] [0.17848804 0.06644546 0.83596863] [0.32151196 0.93355454 0.33596863] [0.82151196 0.56644546 0.16403137] [0.67848804 0.43355454 0.66403137]] cellpar = Cell([[4.961039971765182, -1.811289079103745e-36, 0.0], [-5.071385888206656e-37, 6.472655594285686, 0.0], [0.0, 0.0, 4.476638952553914]]) forces = [[-6.76093299e-10 1.59563280e-31 -4.73807882e-10] [ 6.76093299e-10 3.98908199e-31 -4.73807882e-10] [ 6.76093299e-10 1.59563280e-31 4.73807882e-10] [-6.76093299e-10 -3.19126559e-31 4.73807882e-10] [-2.49044757e-10 -6.38253119e-31 -1.04310875e-09] [ 2.49044757e-10 6.38253119e-31 -1.04310875e-09] [ 2.49044757e-10 6.38253119e-31 1.04310875e-09] [-2.49044757e-10 -6.38253119e-31 1.04310875e-09] [-1.46329823e-11 -2.69386418e-09 2.20598477e-10] [ 1.46329823e-11 2.69386418e-09 2.20598477e-10] [ 1.46329823e-11 -2.69386418e-09 -2.20598477e-10] [-1.46329823e-11 2.69386418e-09 -2.20598477e-10] [ 1.46329823e-11 2.69386418e-09 -2.20598477e-10] [-1.46329823e-11 -2.69386418e-09 -2.20598477e-10] [-1.46329823e-11 2.69386418e-09 2.20598477e-10] [ 1.46329823e-11 -2.69386418e-09 2.20598477e-10]] stress = [ 1.35759190e-10 1.18491844e-10 9.30727927e-11 0.00000000e+00 0.00000000e+00 -5.16660044e-48] energy per atom = -4.944882274350895 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0