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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 09:44:44 -112.473480 7.721320 BFGS: 1 09:44:44 -112.417983 10.552387 BFGS: 2 09:44:44 -112.841828 7.074610 BFGS: 3 09:44:44 -112.426956 11.364337 BFGS: 4 09:44:44 -113.609111 1.841600 BFGS: 5 09:44:44 -113.684837 1.733456 BFGS: 6 09:44:44 -113.764954 0.802790 BFGS: 7 09:44:44 -113.795643 0.802963 BFGS: 8 09:44:44 -113.854782 0.709900 BFGS: 9 09:44:44 -113.900214 0.595054 BFGS: 10 09:44:44 -113.939190 0.508083 BFGS: 11 09:44:44 -113.974928 0.494237 BFGS: 12 09:44:44 -114.008717 0.457024 BFGS: 13 09:44:44 -114.040773 0.415092 BFGS: 14 09:44:44 -114.070808 0.389783 BFGS: 15 09:44:44 -114.098620 0.369324 BFGS: 16 09:44:44 -114.124967 0.336687 BFGS: 17 09:44:44 -114.152253 0.368579 BFGS: 18 09:44:44 -114.183216 0.472267 BFGS: 19 09:44:44 -114.218504 0.631091 BFGS: 20 09:44:44 -114.258100 0.843312 BFGS: 21 09:44:44 -114.303516 1.121333 BFGS: 22 09:44:44 -114.361049 1.454121 BFGS: 23 09:44:44 -114.434285 1.626138 BFGS: 24 09:44:44 -114.548697 1.511011 BFGS: 25 09:44:44 -114.705380 1.585831 BFGS: 26 09:44:44 -114.869383 1.693359 BFGS: 27 09:44:44 -115.006061 1.655281 BFGS: 28 09:44:44 -115.130190 1.523893 BFGS: 29 09:44:44 -115.238473 1.360528 BFGS: 30 09:44:44 -115.340677 1.014474 BFGS: 31 09:44:44 -115.408298 1.049121 BFGS: 32 09:44:44 -115.468985 0.999792 BFGS: 33 09:44:44 -115.530968 1.356192 BFGS: 34 09:44:44 -115.589013 1.050511 BFGS: 35 09:44:44 -115.644984 0.968401 BFGS: 36 09:44:44 -115.705940 0.880091 BFGS: 37 09:44:44 -115.761518 0.770456 BFGS: 38 09:44:44 -115.812017 0.671584 BFGS: 39 09:44:44 -115.853681 0.700701 BFGS: 40 09:44:44 -115.892489 0.750404 BFGS: 41 09:44:44 -115.930681 0.873942 BFGS: 42 09:44:44 -115.968198 0.955277 BFGS: 43 09:44:44 -116.004528 0.934951 BFGS: 44 09:44:44 -116.038421 0.884126 BFGS: 45 09:44:44 -116.068866 0.757041 BFGS: 46 09:44:44 -116.094577 0.607244 BFGS: 47 09:44:44 -116.114538 0.407979 BFGS: 48 09:44:44 -116.127901 0.253257 BFGS: 49 09:44:44 -116.133982 0.230234 BFGS: 50 09:44:44 -116.136694 0.226418 BFGS: 51 09:44:44 -116.143427 0.277653 BFGS: 52 09:44:44 -116.147986 0.356045 BFGS: 53 09:44:44 -116.156387 0.232826 BFGS: 54 09:44:44 -116.162334 0.270973 BFGS: 55 09:44:44 -116.166501 0.217290 BFGS: 56 09:44:44 -116.168587 0.124974 BFGS: 57 09:44:44 -116.169367 0.082723 BFGS: 58 09:44:44 -116.169760 0.066951 BFGS: 59 09:44:44 -116.169973 0.046648 BFGS: 60 09:44:44 -116.170018 0.018268 BFGS: 61 09:44:45 -116.170022 0.003571 BFGS: 62 09:44:45 -116.170022 0.001491 BFGS: 63 09:44:45 -116.170022 0.000798 BFGS: 64 09:44:45 -116.170022 0.000216 BFGS: 65 09:44:45 -116.170022 0.000042 BFGS: 66 09:44:45 -116.170022 0.000004 BFGS: 67 09:44:45 -116.170022 0.000001 BFGS: 68 09:44:45 -116.170022 0.000000 BFGS: 69 09:44:45 -116.170022 0.000000 BFGS: 70 09:44:45 -116.170022 0.000000 Minimization converged after 70 steps. Maximum force component: 3.37159573763295e-09 eV/Angstrom Maximum stress component: 1.4843957566802147e-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([[9.247640678544538, 7.679258748560626e-35, 0.0], [3.2827159756888143e-36, 2.5538879167604214, 0.0], [0.0, 0.0, 4.289426616148114]]) forces = [[ 1.39729285e-09 4.02932467e-30 -4.20004696e-10] [-1.39729285e-09 6.04398700e-30 -4.20004696e-10] [-1.39729285e-09 -2.01466233e-30 4.20004696e-10] [ 1.39729285e-09 -2.01466233e-30 4.20004696e-10] [ 5.25036445e-10 2.01466233e-30 -3.73275619e-10] [-5.25036445e-10 -2.01466233e-30 -3.73275619e-10] [-5.25036445e-10 -4.02932467e-30 3.73275619e-10] [ 5.25036445e-10 6.04398700e-30 3.73275619e-10] [-2.26286802e-09 -1.87909000e-44 -1.47903785e-09] [ 2.26286802e-09 8.05864934e-30 -1.47903785e-09] [ 2.26286802e-09 1.87909000e-44 1.47903785e-09] [-2.26286802e-09 -8.05864934e-30 1.47903785e-09] [-3.37159574e-09 4.02932467e-30 -3.18544186e-09] [ 3.37159574e-09 -2.01466233e-30 -3.18544186e-09] [ 3.37159574e-09 8.05864934e-30 3.18544186e-09] [-3.37159574e-09 2.01466233e-30 3.18544186e-09]] stress = [ 1.48439576e-10 2.47436472e-11 -2.23965097e-11 0.00000000e+00 0.00000000e+00 8.35040736e-33] energy per atom = -7.260626394972768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0