element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:09:25 -112.473480 7.721320 BFGS: 1 16:09:26 -112.417983 10.552387 BFGS: 2 16:09:26 -112.841828 7.074610 BFGS: 3 16:09:26 -112.426956 11.364337 BFGS: 4 16:09:26 -113.609111 1.841600 BFGS: 5 16:09:26 -113.684837 1.733456 BFGS: 6 16:09:26 -113.764954 0.802790 BFGS: 7 16:09:26 -113.795643 0.802963 BFGS: 8 16:09:26 -113.854782 0.709900 BFGS: 9 16:09:26 -113.900214 0.595054 BFGS: 10 16:09:26 -113.939190 0.508083 BFGS: 11 16:09:26 -113.974928 0.494237 BFGS: 12 16:09:26 -114.008717 0.457024 BFGS: 13 16:09:26 -114.040773 0.415092 BFGS: 14 16:09:26 -114.070808 0.389783 BFGS: 15 16:09:26 -114.098620 0.369324 BFGS: 16 16:09:26 -114.124967 0.336687 BFGS: 17 16:09:26 -114.152253 0.368579 BFGS: 18 16:09:26 -114.183216 0.472267 BFGS: 19 16:09:26 -114.218504 0.631091 BFGS: 20 16:09:26 -114.258100 0.843312 BFGS: 21 16:09:26 -114.303516 1.121333 BFGS: 22 16:09:26 -114.361049 1.454121 BFGS: 23 16:09:26 -114.434285 1.626138 BFGS: 24 16:09:26 -114.548698 1.511011 BFGS: 25 16:09:26 -114.705380 1.585831 BFGS: 26 16:09:26 -114.869383 1.693360 BFGS: 27 16:09:26 -115.006061 1.655281 BFGS: 28 16:09:26 -115.130190 1.523893 BFGS: 29 16:09:26 -115.238473 1.360528 BFGS: 30 16:09:26 -115.340677 1.014474 BFGS: 31 16:09:26 -115.408298 1.049122 BFGS: 32 16:09:26 -115.468985 0.999792 BFGS: 33 16:09:26 -115.530968 1.356193 BFGS: 34 16:09:26 -115.589013 1.050511 BFGS: 35 16:09:26 -115.644984 0.968401 BFGS: 36 16:09:26 -115.705940 0.880091 BFGS: 37 16:09:26 -115.761518 0.770456 BFGS: 38 16:09:26 -115.812017 0.671584 BFGS: 39 16:09:26 -115.853681 0.700700 BFGS: 40 16:09:26 -115.892489 0.750404 BFGS: 41 16:09:26 -115.930681 0.873942 BFGS: 42 16:09:26 -115.968198 0.955277 BFGS: 43 16:09:26 -116.004528 0.934951 BFGS: 44 16:09:26 -116.038421 0.884126 BFGS: 45 16:09:26 -116.068866 0.757041 BFGS: 46 16:09:26 -116.094577 0.607244 BFGS: 47 16:09:26 -116.114538 0.407979 BFGS: 48 16:09:26 -116.127901 0.253257 BFGS: 49 16:09:26 -116.133982 0.230234 BFGS: 50 16:09:26 -116.136694 0.226418 BFGS: 51 16:09:26 -116.143427 0.277653 BFGS: 52 16:09:26 -116.147986 0.356045 BFGS: 53 16:09:26 -116.156387 0.232826 BFGS: 54 16:09:26 -116.162334 0.270973 BFGS: 55 16:09:26 -116.166501 0.217290 BFGS: 56 16:09:26 -116.168587 0.124974 BFGS: 57 16:09:27 -116.169367 0.082723 BFGS: 58 16:09:27 -116.169760 0.066951 BFGS: 59 16:09:27 -116.169973 0.046648 BFGS: 60 16:09:27 -116.170018 0.018268 BFGS: 61 16:09:27 -116.170022 0.003571 BFGS: 62 16:09:27 -116.170022 0.001491 BFGS: 63 16:09:27 -116.170022 0.000798 BFGS: 64 16:09:27 -116.170022 0.000216 BFGS: 65 16:09:27 -116.170022 0.000042 BFGS: 66 16:09:27 -116.170022 0.000004 BFGS: 67 16:09:27 -116.170022 0.000001 BFGS: 68 16:09:27 -116.170022 0.000000 BFGS: 69 16:09:27 -116.170022 0.000000 BFGS: 70 16:09:27 -116.170022 0.000000 Minimization converged after 70 steps. Maximum force component: 3.3716388931586255e-09 eV/Angstrom Maximum stress component: 1.4843537509270526e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.802923 0.25 0.99627286] [0.697077 0.75 0.49627286] [0.197077 0.75 0.00372714] [0.302923 0.25 0.50372714] [0.23005777 0.25 0.8216007 ] [0.26994223 0.75 0.3216007 ] [0.76994223 0.75 0.1783993 ] [0.73005777 0.25 0.6783993 ] [0.49616652 0.25 0.9190528 ] [0.00383348 0.75 0.4190528 ] [0.50383348 0.75 0.0809472 ] [0.99616652 0.25 0.5809472 ] [0.4695077 0.25 0.57542958] [0.0304923 0.75 0.07542958] [0.5304923 0.75 0.42457042] [0.9695077 0.25 0.92457042]] cellpar = Cell([[9.247640678544519, 1.9275098902570785e-35, 0.0], [-1.2687620497534406e-35, 2.5538879167604223, 0.0], [0.0, 0.0, 4.2894266161481145]]) forces = [[ 1.39731250e-09 8.05864934e-30 -4.19868177e-10] [-1.39731250e-09 4.02932467e-29 -4.19868177e-10] [-1.39731250e-09 -8.05864934e-30 4.19868177e-10] [ 1.39731250e-09 8.05864934e-30 4.19868177e-10] [ 5.24938984e-10 -8.05864934e-30 -3.73190091e-10] [-5.24938984e-10 -1.09414403e-45 -3.73190091e-10] [-5.24938984e-10 8.05864934e-30 3.73190091e-10] [ 5.24938984e-10 -1.61172987e-29 3.73190091e-10] [-2.26271493e-09 1.61172987e-29 -1.47895078e-09] [ 2.26271493e-09 4.71623579e-45 -1.47895078e-09] [ 2.26271493e-09 -1.61172987e-29 1.47895078e-09] [-2.26271493e-09 -4.71623579e-45 1.47895078e-09] [-3.37163889e-09 -1.61172987e-29 -3.18558185e-09] [ 3.37163889e-09 -8.05864934e-30 -3.18558185e-09] [ 3.37163889e-09 8.05864934e-30 3.18558185e-09] [-3.37163889e-09 8.05864934e-30 3.18558185e-09]] stress = [ 1.48435375e-10 2.47556037e-11 -2.24049508e-11 0.00000000e+00 0.00000000e+00 7.28041640e-46] energy per atom = -7.260626394972764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0