element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 18:18:00 -102.200831 2.237889 BFGS: 1 18:18:00 -102.360665 1.667507 BFGS: 2 18:18:00 -102.532638 1.679649 BFGS: 3 18:18:00 -102.738077 1.625367 BFGS: 4 18:18:00 -102.922948 1.541162 BFGS: 5 18:18:00 -103.094595 1.447424 BFGS: 6 18:18:00 -103.253994 1.350323 BFGS: 7 18:18:00 -103.401659 1.253062 BFGS: 8 18:18:00 -103.537901 1.157067 BFGS: 9 18:18:00 -103.663023 1.063014 BFGS: 10 18:18:00 -103.777328 0.971213 BFGS: 11 18:18:00 -103.881118 0.881793 BFGS: 12 18:18:00 -103.974693 0.794799 BFGS: 13 18:18:00 -104.058352 0.710230 BFGS: 14 18:18:00 -104.132390 0.628065 BFGS: 15 18:18:01 -104.197099 0.548277 BFGS: 16 18:18:01 -104.252773 0.470837 BFGS: 17 18:18:01 -104.299704 0.395720 BFGS: 18 18:18:01 -104.338190 0.322916 BFGS: 19 18:18:01 -104.368541 0.252431 BFGS: 20 18:18:01 -104.391087 0.184312 BFGS: 21 18:18:01 -104.406213 0.176575 BFGS: 22 18:18:01 -104.414444 0.211834 BFGS: 23 18:18:01 -104.416875 0.233921 BFGS: 24 18:18:01 -104.418167 0.240343 BFGS: 25 18:18:01 -104.425177 0.258706 BFGS: 26 18:18:01 -104.433893 0.264374 BFGS: 27 18:18:01 -104.442598 0.261023 BFGS: 28 18:18:01 -104.451490 0.253258 BFGS: 29 18:18:01 -104.460457 0.243116 BFGS: 30 18:18:01 -104.469392 0.231790 BFGS: 31 18:18:01 -104.478229 0.220083 BFGS: 32 18:18:01 -104.486950 0.208539 BFGS: 33 18:18:01 -104.495571 0.197514 BFGS: 34 18:18:01 -104.504130 0.187208 BFGS: 35 18:18:01 -104.512677 0.177689 BFGS: 36 18:18:01 -104.521259 0.168893 BFGS: 37 18:18:01 -104.529904 0.160455 BFGS: 38 18:18:01 -104.538807 0.152841 BFGS: 39 18:18:01 -104.548208 0.146190 BFGS: 40 18:18:02 -104.558343 0.150979 BFGS: 41 18:18:02 -104.569452 0.155527 BFGS: 42 18:18:02 -104.581794 0.165753 BFGS: 43 18:18:02 -104.595677 0.185504 BFGS: 44 18:18:02 -104.611481 0.207973 BFGS: 45 18:18:02 -104.629706 0.234245 BFGS: 46 18:18:02 -104.651030 0.265802 BFGS: 47 18:18:02 -104.676414 0.304665 BFGS: 48 18:18:02 -104.707278 0.353573 BFGS: 49 18:18:02 -104.745805 0.416155 BFGS: 50 18:18:02 -104.795476 0.496838 BFGS: 51 18:18:02 -104.861897 0.599594 BFGS: 52 18:18:02 -104.953679 0.722462 BFGS: 53 18:18:02 -105.080944 0.839328 BFGS: 54 18:18:02 -105.241427 0.856882 BFGS: 55 18:18:02 -105.378353 0.621048 BFGS: 56 18:18:02 -105.443014 0.443404 BFGS: 57 18:18:02 -105.465012 0.478697 BFGS: 58 18:18:02 -105.486041 0.424713 BFGS: 59 18:18:03 -105.498236 0.397985 BFGS: 60 18:18:03 -105.512243 0.384619 BFGS: 61 18:18:03 -105.534127 0.380788 BFGS: 62 18:18:03 -105.561336 0.382578 BFGS: 63 18:18:03 -105.586025 0.384712 BFGS: 64 18:18:03 -105.609510 0.384986 BFGS: 65 18:18:03 -105.632194 0.383019 BFGS: 66 18:18:03 -105.654216 0.378903 BFGS: 67 18:18:03 -105.675625 0.372892 BFGS: 68 18:18:03 -105.696433 0.365265 BFGS: 69 18:18:03 -105.716639 0.356293 BFGS: 70 18:18:03 -105.736239 0.346219 BFGS: 71 18:18:03 -105.755234 0.335259 BFGS: 72 18:18:03 -105.773629 0.323599 BFGS: 73 18:18:04 -105.791434 0.311399 BFGS: 74 18:18:04 -105.808668 0.298797 BFGS: 75 18:18:04 -105.825350 0.285908 BFGS: 76 18:18:04 -105.841505 0.272819 BFGS: 77 18:18:04 -105.857158 0.259588 BFGS: 78 18:18:04 -105.872336 0.246233 BFGS: 79 18:18:04 -105.887059 0.232763 BFGS: 80 18:18:04 -105.901347 0.219189 BFGS: 81 18:18:04 -105.915220 0.205521 BFGS: 82 18:18:04 -105.928697 0.191770 BFGS: 83 18:18:05 -105.941793 0.187172 BFGS: 84 18:18:05 -105.954527 0.192324 BFGS: 85 18:18:05 -105.966915 0.197125 BFGS: 86 18:18:05 -105.978972 0.201547 BFGS: 87 18:18:05 -105.990713 0.205566 BFGS: 88 18:18:05 -106.002155 0.209159 BFGS: 89 18:18:05 -106.013312 0.212305 BFGS: 90 18:18:05 -106.024199 0.214984 BFGS: 91 18:18:05 -106.034830 0.217174 BFGS: 92 18:18:05 -106.045222 0.218854 BFGS: 93 18:18:05 -106.055389 0.220002 BFGS: 94 18:18:05 -106.065348 0.220593 BFGS: 95 18:18:05 -106.075114 0.220599 BFGS: 96 18:18:05 -106.084705 0.219989 BFGS: 97 18:18:05 -106.094138 0.218727 BFGS: 98 18:18:05 -106.103435 0.216769 BFGS: 99 18:18:05 -106.112616 0.214065 BFGS: 100 18:18:05 -106.121704 0.210551 BFGS: 101 18:18:06 -106.130728 0.206147 BFGS: 102 18:18:06 -106.139719 0.200755 BFGS: 103 18:18:06 -106.148716 0.194240 BFGS: 104 18:18:06 -106.157768 0.188339 BFGS: 105 18:18:06 -106.166941 0.181880 BFGS: 106 18:18:06 -106.176329 0.173116 BFGS: 107 18:18:06 -106.186081 0.161063 BFGS: 108 18:18:06 -106.196469 0.143917 BFGS: 109 18:18:06 -106.208102 0.136735 BFGS: 110 18:18:07 -106.219182 0.118401 BFGS: 111 18:18:07 -106.226679 0.094984 BFGS: 112 18:18:07 -106.231661 0.062724 BFGS: 113 18:18:07 -106.235355 0.055782 BFGS: 114 18:18:07 -106.238036 0.032518 BFGS: 115 18:18:07 -106.239731 0.017750 BFGS: 116 18:18:07 -106.240370 0.012322 BFGS: 117 18:18:07 -106.240382 0.003062 BFGS: 118 18:18:07 -106.240383 0.000480 BFGS: 119 18:18:07 -106.240383 0.000365 BFGS: 120 18:18:07 -106.240383 0.000222 BFGS: 121 18:18:07 -106.240383 0.000038 BFGS: 122 18:18:07 -106.240383 0.000015 BFGS: 123 18:18:07 -106.240383 0.000008 BFGS: 124 18:18:07 -106.240383 0.000003 BFGS: 125 18:18:07 -106.240383 0.000000 BFGS: 126 18:18:07 -106.240383 0.000000 BFGS: 127 18:18:08 -106.240383 0.000000 BFGS: 128 18:18:08 -106.240383 0.000000 Minimization converged after 128 steps. Maximum force component: 1.1057545823117138e-09 eV/Angstrom Maximum stress component: 3.2979106353684077e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.62287748e-32 0.00000000e+00 2.04783110e-01] [6.66666667e-01 3.33333333e-01 5.38116443e-01] [3.33333333e-01 6.66666667e-01 8.71449776e-01] [1.00000000e+00 1.00000000e+00 7.95216890e-01] [6.66666667e-01 3.33333333e-01 1.28550224e-01] [3.33333333e-01 6.66666667e-01 4.61883557e-01] [7.34927703e-01 7.65072297e-01 2.65072297e-01] [2.34927703e-01 9.69855406e-01 2.65072297e-01] [3.01445937e-02 2.65072297e-01 2.65072297e-01] [4.01594370e-01 9.84056302e-02 5.98405630e-01] [9.01594370e-01 3.03188740e-01 5.98405630e-01] [6.96811260e-01 5.98405630e-01 5.98405630e-01] [6.82610365e-02 4.31738963e-01 9.31738963e-01] [5.68261037e-01 6.36522073e-01 9.31738963e-01] [3.63477927e-01 9.31738963e-01 9.31738963e-01] [2.65072297e-01 2.34927703e-01 7.34927703e-01] [7.65072297e-01 3.01445937e-02 7.34927703e-01] [9.69855406e-01 7.34927703e-01 7.34927703e-01] [9.31738963e-01 5.68261037e-01 6.82610365e-02] [4.31738963e-01 3.63477927e-01 6.82610365e-02] [6.36522073e-01 6.82610365e-02 6.82610365e-02] [5.98405630e-01 9.01594370e-01 4.01594370e-01] [9.84056302e-02 6.96811260e-01 4.01594370e-01] [3.03188740e-01 4.01594370e-01 4.01594370e-01]] cellpar = Cell([[9.58667892520544, 8.098485127440979e-16, 6.205314638691841e-17], [-4.793339462602726, 8.30230748715281, 2.3893769520171747e-17], [3.7470391294754704e-17, 4.822451048344268e-15, 5.8706179236302365]]) forces = [[ 2.14187633e-27 2.74843972e-25 3.34587917e-10] [ 2.13893534e-27 2.74846155e-25 3.34587917e-10] [ 2.14152183e-27 2.74847497e-25 3.34587917e-10] [-2.13641448e-27 -2.74847610e-25 -3.34587917e-10] [-2.14339934e-27 -2.74841334e-25 -3.34587917e-10] [-2.14061590e-27 -2.74843244e-25 -3.34587917e-10] [-7.97532569e-10 8.16359768e-10 3.53406908e-10] [-3.08222014e-10 -1.09886335e-09 3.53406908e-10] [ 1.10575458e-09 2.82503581e-10 3.53406908e-10] [-7.97532569e-10 8.16359768e-10 3.53406908e-10] [-3.08222014e-10 -1.09886335e-09 3.53406908e-10] [ 1.10575458e-09 2.82503581e-10 3.53406908e-10] [-7.97532569e-10 8.16359768e-10 3.53406908e-10] [-3.08222014e-10 -1.09886335e-09 3.53406908e-10] [ 1.10575458e-09 2.82503581e-10 3.53406908e-10] [ 7.97532569e-10 -8.16359768e-10 -3.53406908e-10] [ 3.08222014e-10 1.09886335e-09 -3.53406908e-10] [-1.10575458e-09 -2.82503581e-10 -3.53406908e-10] [ 7.97532569e-10 -8.16359768e-10 -3.53406908e-10] [ 3.08222014e-10 1.09886335e-09 -3.53406908e-10] [-1.10575458e-09 -2.82503581e-10 -3.53406908e-10] [ 7.97532569e-10 -8.16359768e-10 -3.53406908e-10] [ 3.08222014e-10 1.09886335e-09 -3.53406908e-10] [-1.10575458e-09 -2.82503581e-10 -3.53406908e-10]] stress = [ 3.85579253e-12 3.85579253e-12 -3.29791064e-11 -2.03623502e-26 -5.84323775e-27 1.85532036e-27] energy per atom = -4.4266826243840045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.