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_002 ==== 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 15:54:17 -24.008861 7.0221 BFGS: 1 15:54:17 -24.730145 6.3347 BFGS: 2 15:54:17 -25.460406 5.6586 BFGS: 3 15:54:17 -26.217344 4.9767 BFGS: 4 15:54:17 -26.976772 4.2964 BFGS: 5 15:54:17 -27.728052 3.7430 BFGS: 6 15:54:17 -28.458930 4.0592 BFGS: 7 15:54:17 -29.156217 4.2205 BFGS: 8 15:54:17 -29.806594 4.2287 BFGS: 9 15:54:17 -30.397392 4.0923 BFGS: 10 15:54:17 -30.918416 3.8297 BFGS: 11 15:54:17 -31.362125 3.4580 BFGS: 12 15:54:17 -31.722949 2.9952 BFGS: 13 15:54:17 -31.997582 2.4597 BFGS: 14 15:54:17 -32.185559 1.8694 BFGS: 15 15:54:17 -32.291401 1.2956 BFGS: 16 15:54:17 -32.330908 1.4281 BFGS: 17 15:54:17 -32.375976 1.5120 BFGS: 18 15:54:17 -32.424933 1.5639 BFGS: 19 15:54:17 -32.477564 1.6034 BFGS: 20 15:54:17 -32.532501 1.6381 BFGS: 21 15:54:17 -32.585483 1.6755 BFGS: 22 15:54:17 -32.638875 1.7125 BFGS: 23 15:54:17 -32.693187 1.7490 BFGS: 24 15:54:17 -32.748931 1.7849 BFGS: 25 15:54:17 -32.806619 1.8204 BFGS: 26 15:54:17 -32.866760 1.8554 BFGS: 27 15:54:17 -32.929858 1.8900 BFGS: 28 15:54:17 -32.996407 1.9241 BFGS: 29 15:54:17 -33.066890 1.9578 BFGS: 30 15:54:17 -33.141777 2.0480 BFGS: 31 15:54:17 -33.221523 2.1517 BFGS: 32 15:54:17 -33.306568 2.2592 BFGS: 33 15:54:17 -33.397341 2.3705 BFGS: 34 15:54:17 -33.494253 2.4855 BFGS: 35 15:54:17 -33.597704 2.6044 BFGS: 36 15:54:17 -33.708083 2.7272 BFGS: 37 15:54:17 -33.825765 2.8539 BFGS: 38 15:54:17 -33.951117 2.9845 BFGS: 39 15:54:17 -34.084493 3.1189 BFGS: 40 15:54:17 -34.226238 3.2573 BFGS: 41 15:54:17 -34.376690 3.3996 BFGS: 42 15:54:17 -34.536172 3.5457 BFGS: 43 15:54:17 -34.704998 3.6955 BFGS: 44 15:54:17 -34.883468 3.8490 BFGS: 45 15:54:17 -35.071869 4.0059 BFGS: 46 15:54:17 -35.270468 4.1661 BFGS: 47 15:54:17 -35.479507 4.3291 BFGS: 48 15:54:17 -35.699201 4.4946 BFGS: 49 15:54:17 -35.929730 4.6618 BFGS: 50 15:54:17 -36.171223 4.8301 BFGS: 51 15:54:17 -36.423752 4.9984 BFGS: 52 15:54:17 -36.687313 5.1653 BFGS: 53 15:54:17 -36.961807 5.3292 BFGS: 54 15:54:17 -37.247015 5.4877 BFGS: 55 15:54:17 -37.542566 5.6381 BFGS: 56 15:54:17 -37.847904 5.7770 BFGS: 57 15:54:17 -38.162239 5.9001 BFGS: 58 15:54:17 -38.484496 6.0020 BFGS: 59 15:54:17 -38.813248 6.0763 BFGS: 60 15:54:17 -39.146641 6.1150 BFGS: 61 15:54:17 -39.482297 6.1086 BFGS: 62 15:54:17 -39.817209 6.0454 BFGS: 63 15:54:17 -40.147924 5.9115 BFGS: 64 15:54:17 -40.470280 5.6906 BFGS: 65 15:54:17 -40.779190 5.3628 BFGS: 66 15:54:17 -41.068515 4.9050 BFGS: 67 15:54:17 -41.330956 4.2901 BFGS: 68 15:54:17 -41.558038 3.4861 BFGS: 69 15:54:17 -41.740356 2.7441 BFGS: 70 15:54:17 -41.868820 2.7471 BFGS: 71 15:54:17 -41.941195 2.7443 BFGS: 72 15:54:17 -41.984387 2.7298 BFGS: 73 15:54:17 -42.184531 2.6383 BFGS: 74 15:54:17 -42.385434 3.2230 BFGS: 75 15:54:17 -42.594670 3.7041 BFGS: 76 15:54:17 -42.808185 3.9455 BFGS: 77 15:54:17 -43.020289 4.0079 BFGS: 78 15:54:17 -43.225097 3.9287 BFGS: 79 15:54:17 -43.416901 3.7308 BFGS: 80 15:54:17 -43.590225 3.4258 BFGS: 81 15:54:17 -43.739628 3.0145 BFGS: 82 15:54:17 -43.859295 2.4843 BFGS: 83 15:54:17 -43.942227 1.7950 BFGS: 84 15:54:17 -43.977195 0.8823 BFGS: 85 15:54:17 -43.981695 0.7638 BFGS: 86 15:54:17 -43.987011 0.7785 BFGS: 87 15:54:17 -43.989172 0.7734 BFGS: 88 15:54:17 -44.001483 0.7159 BFGS: 89 15:54:17 -44.020293 0.5865 BFGS: 90 15:54:17 -44.048996 0.7923 BFGS: 91 15:54:17 -44.068843 0.5550 BFGS: 92 15:54:17 -44.075433 0.1356 BFGS: 93 15:54:17 -44.075990 0.0087 BFGS: 94 15:54:17 -44.075999 0.0004 BFGS: 95 15:54:17 -44.075999 0.0000 BFGS: 96 15:54:17 -44.075999 0.0000 BFGS: 97 15:54:17 -44.075999 0.0000 BFGS: 98 15:54:17 -44.075999 0.0000 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.