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 09:12:12 -73.751356 2.7569 BFGS: 1 09:12:12 -74.143225 2.6908 BFGS: 2 09:12:12 -74.593096 2.6308 BFGS: 3 09:12:12 -74.996442 2.5673 BFGS: 4 09:12:12 -75.359299 2.5008 BFGS: 5 09:12:12 -75.686323 2.4314 BFGS: 6 09:12:12 -75.982360 2.3595 BFGS: 7 09:12:12 -76.252215 2.2836 BFGS: 8 09:12:12 -76.499769 2.2041 BFGS: 9 09:12:12 -76.728199 2.1215 BFGS: 10 09:12:12 -76.940048 2.0360 BFGS: 11 09:12:12 -77.137320 1.9480 BFGS: 12 09:12:12 -77.321573 1.8577 BFGS: 13 09:12:12 -77.493994 1.7654 BFGS: 14 09:12:12 -77.655474 1.6713 BFGS: 15 09:12:12 -77.806660 1.5755 BFGS: 16 09:12:12 -77.948005 1.4783 BFGS: 17 09:12:12 -78.079808 1.3797 BFGS: 18 09:12:12 -78.202249 1.2798 BFGS: 19 09:12:12 -78.315415 1.1788 BFGS: 20 09:12:12 -78.419332 1.0768 BFGS: 21 09:12:12 -78.513987 0.9739 BFGS: 22 09:12:12 -78.599351 0.8703 BFGS: 23 09:12:12 -78.675408 0.7661 BFGS: 24 09:12:12 -78.742177 0.6617 BFGS: 25 09:12:12 -78.799752 0.5573 BFGS: 26 09:12:12 -78.848340 0.4537 BFGS: 27 09:12:12 -78.888339 0.3520 BFGS: 28 09:12:12 -78.920461 0.4161 BFGS: 29 09:12:12 -78.945964 0.4780 BFGS: 30 09:12:12 -78.963383 0.5964 BFGS: 31 09:12:12 -78.979218 0.5956 BFGS: 32 09:12:12 -79.014472 0.5242 BFGS: 33 09:12:12 -79.036775 0.4273 BFGS: 34 09:12:12 -79.051119 0.3188 BFGS: 35 09:12:12 -79.062349 0.2372 BFGS: 36 09:12:12 -79.075522 0.2174 BFGS: 37 09:12:12 -79.090229 0.1412 BFGS: 38 09:12:12 -79.099501 0.1491 BFGS: 39 09:12:12 -79.104173 0.1312 BFGS: 40 09:12:12 -79.109861 0.1055 BFGS: 41 09:12:12 -79.113010 0.0939 BFGS: 42 09:12:12 -79.115161 0.0620 BFGS: 43 09:12:12 -79.115970 0.0398 BFGS: 44 09:12:12 -79.116270 0.0349 BFGS: 45 09:12:12 -79.116428 0.0356 BFGS: 46 09:12:12 -79.116590 0.0373 BFGS: 47 09:12:12 -79.116778 0.0413 BFGS: 48 09:12:13 -79.116993 0.0422 BFGS: 49 09:12:13 -79.117212 0.0372 BFGS: 50 09:12:13 -79.117408 0.0268 BFGS: 51 09:12:13 -79.117566 0.0249 BFGS: 52 09:12:13 -79.117694 0.0269 BFGS: 53 09:12:13 -79.117817 0.0235 BFGS: 54 09:12:13 -79.117938 0.0160 BFGS: 55 09:12:13 -79.118024 0.0126 BFGS: 56 09:12:13 -79.118066 0.0095 BFGS: 57 09:12:13 -79.118085 0.0079 BFGS: 58 09:12:13 -79.118098 0.0053 BFGS: 59 09:12:13 -79.118107 0.0058 BFGS: 60 09:12:13 -79.118112 0.0045 BFGS: 61 09:12:13 -79.118114 0.0027 BFGS: 62 09:12:13 -79.118115 0.0021 BFGS: 63 09:12:13 -79.118116 0.0019 BFGS: 64 09:12:13 -79.118116 0.0012 BFGS: 65 09:12:13 -79.118116 0.0005 BFGS: 66 09:12:13 -79.118116 0.0002 BFGS: 67 09:12:13 -79.118116 0.0001 BFGS: 68 09:12:13 -79.118116 0.0000 BFGS: 69 09:12:13 -79.118116 0.0000 BFGS: 70 09:12:13 -79.118116 0.0000 BFGS: 71 09:12:13 -79.118116 0.0000 BFGS: 72 09:12:13 -79.118116 0.0000 BFGS: 73 09:12:13 -79.118116 0.0000 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 09:12:14 -72.221847 3.3209 BFGS: 1 09:12:14 -72.674350 3.1878 BFGS: 2 09:12:14 -73.114760 3.0328 BFGS: 3 09:12:14 -73.521311 2.8697 BFGS: 4 09:12:14 -73.897622 2.7049 BFGS: 5 09:12:14 -74.250837 2.6242 BFGS: 6 09:12:14 -74.587277 2.5591 BFGS: 7 09:12:14 -74.908812 2.4993 BFGS: 8 09:12:14 -75.217239 2.4461 BFGS: 9 09:12:14 -75.512863 2.3904 BFGS: 10 09:12:14 -75.796134 2.3322 BFGS: 11 09:12:14 -76.067404 2.2714 BFGS: 12 09:12:14 -76.326948 2.2078 BFGS: 13 09:12:14 -76.574965 2.1414 BFGS: 14 09:12:14 -76.811590 2.0721 BFGS: 15 09:12:14 -77.036905 1.9999 BFGS: 16 09:12:14 -77.250940 1.9246 BFGS: 17 09:12:14 -77.453689 1.8463 BFGS: 18 09:12:14 -77.645107 1.7648 BFGS: 19 09:12:14 -77.825123 1.6800 BFGS: 20 09:12:14 -77.993641 1.5921 BFGS: 21 09:12:14 -78.150547 1.5008 BFGS: 22 09:12:14 -78.295710 1.4062 BFGS: 23 09:12:14 -78.428991 1.3082 BFGS: 24 09:12:14 -78.550241 1.2067 BFGS: 25 09:12:14 -78.659311 1.1018 BFGS: 26 09:12:14 -78.756055 0.9935 BFGS: 27 09:12:14 -78.840338 0.8817 BFGS: 28 09:12:14 -78.912047 0.7664 BFGS: 29 09:12:14 -78.971108 0.6478 BFGS: 30 09:12:14 -79.017511 0.5259 BFGS: 31 09:12:14 -79.051369 0.4012 BFGS: 32 09:12:14 -79.073043 0.2741 BFGS: 33 09:12:14 -79.083598 0.1770 BFGS: 34 09:12:14 -79.086796 0.1975 BFGS: 35 09:12:14 -79.093382 0.2048 BFGS: 36 09:12:14 -79.100113 0.1715 BFGS: 37 09:12:14 -79.104197 0.1152 BFGS: 38 09:12:14 -79.105863 0.1025 BFGS: 39 09:12:14 -79.107301 0.1224 BFGS: 40 09:12:14 -79.109658 0.1309 BFGS: 41 09:12:14 -79.112400 0.1089 BFGS: 42 09:12:14 -79.114458 0.0612 BFGS: 43 09:12:14 -79.115592 0.0474 BFGS: 44 09:12:14 -79.116448 0.0427 BFGS: 45 09:12:14 -79.117288 0.0378 BFGS: 46 09:12:14 -79.117816 0.0222 BFGS: 47 09:12:14 -79.117974 0.0146 BFGS: 48 09:12:14 -79.118011 0.0123 BFGS: 49 09:12:14 -79.118038 0.0096 BFGS: 50 09:12:14 -79.118072 0.0066 BFGS: 51 09:12:14 -79.118096 0.0050 BFGS: 52 09:12:14 -79.118105 0.0035 BFGS: 53 09:12:14 -79.118108 0.0026 BFGS: 54 09:12:14 -79.118109 0.0024 BFGS: 55 09:12:14 -79.118110 0.0025 BFGS: 56 09:12:14 -79.118110 0.0025 BFGS: 57 09:12:14 -79.118111 0.0024 BFGS: 58 09:12:14 -79.118111 0.0021 BFGS: 59 09:12:14 -79.118113 0.0017 BFGS: 60 09:12:14 -79.118113 0.0020 BFGS: 61 09:12:14 -79.118114 0.0017 BFGS: 62 09:12:14 -79.118115 0.0014 BFGS: 63 09:12:14 -79.118115 0.0012 BFGS: 64 09:12:14 -79.118116 0.0012 BFGS: 65 09:12:14 -79.118116 0.0008 BFGS: 66 09:12:14 -79.118116 0.0007 BFGS: 67 09:12:14 -79.118116 0.0005 BFGS: 68 09:12:14 -79.118116 0.0003 BFGS: 69 09:12:14 -79.118116 0.0002 BFGS: 70 09:12:14 -79.118116 0.0001 BFGS: 71 09:12:14 -79.118116 0.0000 BFGS: 72 09:12:14 -79.118116 0.0000 BFGS: 73 09:12:14 -79.118116 0.0000 BFGS: 74 09:12:14 -79.118116 0.0000 BFGS: 75 09:12:14 -79.118116 0.0000 BFGS: 76 09:12:14 -79.118116 0.0000 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