element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:11:21 -97.009461 0.050401 BFGS: 1 16:11:21 -97.009647 0.050443 BFGS: 2 16:11:21 -97.012051 0.075437 BFGS: 3 16:11:22 -97.012845 0.075956 BFGS: 4 16:11:22 -97.014895 0.130029 BFGS: 5 16:11:22 -97.016157 0.154488 BFGS: 6 16:11:22 -97.018628 0.174554 BFGS: 7 16:11:22 -97.023255 0.185725 BFGS: 8 16:11:23 -97.028435 0.193938 BFGS: 9 16:11:23 -97.034290 0.208145 BFGS: 10 16:11:23 -97.040778 0.199913 BFGS: 11 16:11:23 -97.047599 0.159665 BFGS: 12 16:11:23 -97.052887 0.066442 BFGS: 13 16:11:23 -97.053833 0.019732 BFGS: 14 16:11:23 -97.053936 0.004860 BFGS: 15 16:11:23 -97.053938 0.004884 BFGS: 16 16:11:24 -97.053939 0.004842 BFGS: 17 16:11:24 -97.053940 0.004789 BFGS: 18 16:11:24 -97.053944 0.004688 BFGS: 19 16:11:24 -97.053955 0.006619 BFGS: 20 16:11:25 -97.053984 0.011702 BFGS: 21 16:11:25 -97.054060 0.019940 BFGS: 22 16:11:25 -97.054222 0.030287 BFGS: 23 16:11:26 -97.054409 0.037350 BFGS: 24 16:11:26 -97.054620 0.042818 BFGS: 25 16:11:26 -97.054846 0.047436 BFGS: 26 16:11:26 -97.055083 0.051503 BFGS: 27 16:11:26 -97.055329 0.055176 BFGS: 28 16:11:26 -97.055584 0.058562 BFGS: 29 16:11:26 -97.055844 0.061760 BFGS: 30 16:11:26 -97.056108 0.064818 BFGS: 31 16:11:26 -97.056375 0.067715 BFGS: 32 16:11:27 -97.056644 0.070471 BFGS: 33 16:11:27 -97.056915 0.073099 BFGS: 34 16:11:27 -97.057189 0.075615 BFGS: 35 16:11:27 -97.057466 0.078040 BFGS: 36 16:11:27 -97.057749 0.080392 BFGS: 37 16:11:27 -97.058047 0.082655 BFGS: 38 16:11:27 -97.058367 0.084788 BFGS: 39 16:11:27 -97.058717 0.086773 BFGS: 40 16:11:27 -97.059103 0.088607 BFGS: 41 16:11:27 -97.059525 0.090297 BFGS: 42 16:11:27 -97.059985 0.091853 BFGS: 43 16:11:28 -97.060482 0.093291 BFGS: 44 16:11:28 -97.061013 0.094624 BFGS: 45 16:11:28 -97.061579 0.095864 BFGS: 46 16:11:28 -97.062176 0.097026 BFGS: 47 16:11:28 -97.062805 0.098116 BFGS: 48 16:11:28 -97.063464 0.099144 BFGS: 49 16:11:28 -97.064153 0.100121 BFGS: 50 16:11:28 -97.064868 0.101056 BFGS: 51 16:11:28 -97.065609 0.101955 BFGS: 52 16:11:29 -97.066374 0.102827 BFGS: 53 16:11:29 -97.067160 0.103673 BFGS: 54 16:11:29 -97.067969 0.104492 BFGS: 55 16:11:29 -97.068802 0.105283 BFGS: 56 16:11:29 -97.069662 0.106040 BFGS: 57 16:11:29 -97.070553 0.106749 BFGS: 58 16:11:29 -97.071482 0.107404 BFGS: 59 16:11:29 -97.072456 0.107958 BFGS: 60 16:11:30 -97.073483 0.108324 BFGS: 61 16:11:30 -97.074572 0.108499 BFGS: 62 16:11:30 -97.075731 0.108500 BFGS: 63 16:11:30 -97.076970 0.108333 BFGS: 64 16:11:30 -97.078297 0.107985 BFGS: 65 16:11:30 -97.079718 0.107468 BFGS: 66 16:11:30 -97.081238 0.106744 BFGS: 67 16:11:30 -97.082861 0.105864 BFGS: 68 16:11:30 -97.084587 0.104899 BFGS: 69 16:11:30 -97.086416 0.103921 BFGS: 70 16:11:30 -97.088345 0.102998 BFGS: 71 16:11:30 -97.090373 0.102165 BFGS: 72 16:11:30 -97.092500 0.101312 BFGS: 73 16:11:31 -97.094727 0.100427 BFGS: 74 16:11:31 -97.097055 0.099549 BFGS: 75 16:11:31 -97.099485 0.098706 BFGS: 76 16:11:31 -97.102020 0.097868 BFGS: 77 16:11:31 -97.104663 0.096982 BFGS: 78 16:11:31 -97.107419 0.096016 BFGS: 79 16:11:31 -97.110290 0.094992 BFGS: 80 16:11:31 -97.113280 0.094069 BFGS: 81 16:11:31 -97.116391 0.093265 BFGS: 82 16:11:31 -97.119626 0.092534 BFGS: 83 16:11:31 -97.122988 0.091749 BFGS: 84 16:11:32 -97.126485 0.090879 BFGS: 85 16:11:32 -97.130127 0.089815 BFGS: 86 16:11:32 -97.133923 0.088518 BFGS: 87 16:11:32 -97.137885 0.087122 BFGS: 88 16:11:32 -97.142033 0.085649 BFGS: 89 16:11:32 -97.146475 0.083845 BFGS: 90 16:11:32 -97.151198 0.081560 BFGS: 91 16:11:32 -97.156190 0.079268 BFGS: 92 16:11:32 -97.161415 0.076925 BFGS: 93 16:11:32 -97.167068 0.074318 BFGS: 94 16:11:32 -97.173117 0.070635 BFGS: 95 16:11:32 -97.179525 0.067507 BFGS: 96 16:11:32 -97.186174 0.065415 BFGS: 97 16:11:32 -97.192942 0.065083 BFGS: 98 16:11:32 -97.199712 0.064288 BFGS: 99 16:11:32 -97.206370 0.065530 BFGS: 100 16:11:32 -97.212809 0.067752 BFGS: 101 16:11:32 -97.218943 0.070834 BFGS: 102 16:11:32 -97.224992 0.073815 BFGS: 103 16:11:32 -97.231097 0.073744 BFGS: 104 16:11:32 -97.237334 0.073544 BFGS: 105 16:11:33 -97.243685 0.074271 BFGS: 106 16:11:33 -97.250047 0.075682 BFGS: 107 16:11:33 -97.256427 0.077177 BFGS: 108 16:11:33 -97.262966 0.077866 BFGS: 109 16:11:33 -97.269671 0.078834 BFGS: 110 16:11:33 -97.276581 0.081539 BFGS: 111 16:11:33 -97.283639 0.086349 BFGS: 112 16:11:33 -97.290753 0.093347 BFGS: 113 16:11:33 -97.297803 0.102634 BFGS: 114 16:11:34 -97.304610 0.114321 BFGS: 115 16:11:34 -97.310893 0.128584 BFGS: 116 16:11:34 -97.316126 0.146129 BFGS: 117 16:11:34 -97.319094 0.171835 BFGS: 118 16:11:34 -97.319728 0.183850 BFGS: 119 16:11:35 -97.322330 0.202092 BFGS: 120 16:11:35 -97.324947 0.187345 BFGS: 121 16:11:35 -97.328087 0.124015 BFGS: 122 16:11:35 -97.330446 0.053125 BFGS: 123 16:11:35 -97.331502 0.007942 BFGS: 124 16:11:35 -97.331533 0.004637 BFGS: 125 16:11:35 -97.331545 0.001516 BFGS: 126 16:11:35 -97.331547 0.000332 BFGS: 127 16:11:36 -97.331547 0.000032 BFGS: 128 16:11:36 -97.331547 0.000004 BFGS: 129 16:11:36 -97.331547 0.000001 BFGS: 130 16:11:36 -97.331547 0.000000 Minimization converged after 130 steps. Maximum force component: 6.199640975161363e-09 eV/Angstrom Maximum stress component: 8.634611233444191e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.10946233e-29 4.13891559e-29 4.18357074e-01] [0.00000000e+00 1.03900403e-16 5.81642926e-01] [6.66666667e-01 3.33333333e-01 7.51690407e-01] [6.66666667e-01 3.33333333e-01 9.14976260e-01] [3.33333333e-01 6.66666667e-01 8.50237402e-02] [3.33333333e-01 6.66666667e-01 2.48309593e-01] [1.14897458e-17 0.00000000e+00 2.48192283e-01] [1.00000000e+00 2.24683989e-28 7.51807717e-01] [6.66666667e-01 3.33333333e-01 5.81525616e-01] [6.66666667e-01 3.33333333e-01 8.51410502e-02] [3.33333333e-01 6.66666667e-01 9.14858950e-01] [3.33333333e-01 6.66666667e-01 4.18474384e-01]] cellpar = Cell([[2.4649110682773365, 4.961512909682167e-18, -1.4015240949789314e-16], [-1.2324555341386683, 2.134675603197607, 1.5355421711752492e-14], [7.001825993839771e-16, 2.6947701285308437e-13, 21.02165466200371]]) forces = [[ 2.06492649e-25 7.94733243e-23 6.19964098e-09] [-2.06494809e-25 -7.94733220e-23 -6.19964098e-09] [ 2.06492865e-25 7.94733235e-23 6.19964098e-09] [-2.06494809e-25 -7.94733220e-23 -6.19964098e-09] [ 2.06493945e-25 7.94733235e-23 6.19964098e-09] [-2.06493297e-25 -7.94733224e-23 -6.19964098e-09] [ 1.59459020e-25 6.13698113e-23 4.78740276e-09] [-1.59459992e-25 -6.13698105e-23 -4.78740276e-09] [ 1.59459020e-25 6.13698120e-23 4.78740276e-09] [-1.59459344e-25 -6.13698105e-23 -4.78740276e-09] [ 1.59460316e-25 6.13698113e-23 4.78740276e-09] [-1.59460316e-25 -6.13698113e-23 -4.78740276e-09]] stress = [-8.63461123e-10 -8.63461123e-10 2.80899826e-10 9.74584711e-24 -1.14779397e-24 1.13852490e-25] energy per atom = -6.816818388658921 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0