element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:48:54 -24.008861 7.022075 BFGS: 1 16:48:54 -24.730145 6.334718 BFGS: 2 16:48:54 -25.460406 5.658566 BFGS: 3 16:48:54 -26.217344 4.976749 BFGS: 4 16:48:54 -26.976772 4.296401 BFGS: 5 16:48:54 -27.728052 3.742996 BFGS: 6 16:48:54 -28.458930 4.059204 BFGS: 7 16:48:54 -29.156217 4.220467 BFGS: 8 16:48:55 -29.806594 4.228743 BFGS: 9 16:48:55 -30.397392 4.092304 BFGS: 10 16:48:55 -30.918416 3.829660 BFGS: 11 16:48:55 -31.362125 3.457978 BFGS: 12 16:48:55 -31.722949 2.995177 BFGS: 13 16:48:55 -31.997582 2.459737 BFGS: 14 16:48:55 -32.185559 1.869410 BFGS: 15 16:48:55 -32.291401 1.295630 BFGS: 16 16:48:55 -32.330908 1.428110 BFGS: 17 16:48:55 -32.375976 1.512025 BFGS: 18 16:48:55 -32.424933 1.563898 BFGS: 19 16:48:55 -32.477564 1.603400 BFGS: 20 16:48:55 -32.532501 1.638053 BFGS: 21 16:48:55 -32.585483 1.675530 BFGS: 22 16:48:55 -32.638875 1.712499 BFGS: 23 16:48:55 -32.693187 1.748959 BFGS: 24 16:48:55 -32.748931 1.784923 BFGS: 25 16:48:55 -32.806619 1.820403 BFGS: 26 16:48:55 -32.866760 1.855408 BFGS: 27 16:48:55 -32.929858 1.889958 BFGS: 28 16:48:55 -32.996407 1.924067 BFGS: 29 16:48:55 -33.066890 1.957753 BFGS: 30 16:48:55 -33.141777 2.048003 BFGS: 31 16:48:55 -33.221523 2.151728 BFGS: 32 16:48:55 -33.306568 2.259199 BFGS: 33 16:48:55 -33.397341 2.370450 BFGS: 34 16:48:55 -33.494253 2.485517 BFGS: 35 16:48:55 -33.597704 2.604427 BFGS: 36 16:48:55 -33.708083 2.727207 BFGS: 37 16:48:55 -33.825765 2.853877 BFGS: 38 16:48:56 -33.951117 2.984451 BFGS: 39 16:48:56 -34.084493 3.118933 BFGS: 40 16:48:56 -34.226238 3.257316 BFGS: 41 16:48:56 -34.376690 3.399575 BFGS: 42 16:48:56 -34.536172 3.545662 BFGS: 43 16:48:56 -34.704998 3.695501 BFGS: 44 16:48:56 -34.883468 3.848972 BFGS: 45 16:48:56 -35.071869 4.005904 BFGS: 46 16:48:56 -35.270468 4.166054 BFGS: 47 16:48:56 -35.479507 4.329088 BFGS: 48 16:48:56 -35.699201 4.494551 BFGS: 49 16:48:56 -35.929730 4.661838 BFGS: 50 16:48:56 -36.171223 4.830146 BFGS: 51 16:48:56 -36.423752 4.998433 BFGS: 52 16:48:56 -36.687313 5.165347 BFGS: 53 16:48:56 -36.961807 5.329158 BFGS: 54 16:48:56 -37.247015 5.487670 BFGS: 55 16:48:56 -37.542566 5.638112 BFGS: 56 16:48:56 -37.847904 5.777020 BFGS: 57 16:48:56 -38.162239 5.900094 BFGS: 58 16:48:56 -38.484496 6.002027 BFGS: 59 16:48:56 -38.813248 6.076312 BFGS: 60 16:48:56 -39.146641 6.115023 BFGS: 61 16:48:56 -39.482297 6.108560 BFGS: 62 16:48:56 -39.817209 6.045353 BFGS: 63 16:48:56 -40.147924 5.911530 BFGS: 64 16:48:56 -40.470280 5.690550 BFGS: 65 16:48:56 -40.779190 5.362782 BFGS: 66 16:48:56 -41.068515 4.905045 BFGS: 67 16:48:56 -41.330956 4.290096 BFGS: 68 16:48:57 -41.558038 3.486126 BFGS: 69 16:48:57 -41.740356 2.744099 BFGS: 70 16:48:57 -41.868820 2.747101 BFGS: 71 16:48:57 -41.941195 2.744309 BFGS: 72 16:48:57 -41.984387 2.729800 BFGS: 73 16:48:57 -42.184531 2.638311 BFGS: 74 16:48:57 -42.385434 3.222957 BFGS: 75 16:48:57 -42.594670 3.704144 BFGS: 76 16:48:57 -42.808185 3.945502 BFGS: 77 16:48:57 -43.020289 4.007893 BFGS: 78 16:48:57 -43.225097 3.928677 BFGS: 79 16:48:57 -43.416901 3.730784 BFGS: 80 16:48:57 -43.590225 3.425812 BFGS: 81 16:48:57 -43.739628 3.014550 BFGS: 82 16:48:57 -43.859295 2.484277 BFGS: 83 16:48:57 -43.942227 1.795006 BFGS: 84 16:48:57 -43.977195 0.882324 BFGS: 85 16:48:57 -43.981695 0.763849 BFGS: 86 16:48:57 -43.987011 0.778499 BFGS: 87 16:48:57 -43.989172 0.773427 BFGS: 88 16:48:57 -44.001483 0.715863 BFGS: 89 16:48:57 -44.020293 0.586473 BFGS: 90 16:48:57 -44.048996 0.792260 BFGS: 91 16:48:57 -44.068843 0.554998 BFGS: 92 16:48:57 -44.075433 0.135571 BFGS: 93 16:48:57 -44.075990 0.008741 BFGS: 94 16:48:57 -44.075999 0.000395 BFGS: 95 16:48:57 -44.075999 0.000007 BFGS: 96 16:48:57 -44.075999 0.000000 BFGS: 97 16:48:57 -44.075999 0.000000 BFGS: 98 16:48:57 -44.075999 0.000000 Minimization converged after 98 steps. Maximum force component: 2.861703466786974e-10 eV/Angstrom Maximum stress component: 4.397171262099402e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.375 ] [0. 1. 0.625 ] [0.66666667 0.33333333 0.70833333] [0.66666667 0.33333333 0.95833333] [0.33333333 0.66666667 0.04166667] [0.33333333 0.66666667 0.29166667]] cellpar = Cell([[2.522252006128113, -8.68623905250746e-17, -3.85957456494692e-15], [-1.2611260030640565, 2.184334312053212, -1.440705253211214e-14], [-1.1174694694375728e-14, -5.921838044413085e-14, 6.178230417763741]]) forces = [[-5.17598760e-25 -2.74294471e-24 2.86170347e-10] [ 5.17600086e-25 2.74294395e-24 -2.86170347e-10] [-5.17598317e-25 -2.74294701e-24 2.86170347e-10] [ 5.17600086e-25 2.74294471e-24 -2.86170347e-10] [-5.17600528e-25 -2.74294471e-24 2.86170347e-10] [ 5.17597875e-25 2.74294624e-24 -2.86170347e-10]] stress = [-1.55753069e-11 -1.55753069e-11 4.39717126e-11 1.79578905e-25 3.91141990e-26 3.82104866e-26] energy per atom = -7.345999915893085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_cF8_227_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.