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 16:06:57 -102.200831 2.2379 BFGS: 1 16:06:57 -102.360665 1.6675 BFGS: 2 16:06:57 -102.532638 1.6796 BFGS: 3 16:06:57 -102.738077 1.6254 BFGS: 4 16:06:57 -102.922948 1.5412 BFGS: 5 16:06:57 -103.094595 1.4474 BFGS: 6 16:06:57 -103.253994 1.3503 BFGS: 7 16:06:57 -103.401659 1.2531 BFGS: 8 16:06:57 -103.537901 1.1571 BFGS: 9 16:06:57 -103.663023 1.0630 BFGS: 10 16:06:57 -103.777328 0.9712 BFGS: 11 16:06:57 -103.881118 0.8818 BFGS: 12 16:06:57 -103.974693 0.7948 BFGS: 13 16:06:57 -104.058352 0.7102 BFGS: 14 16:06:57 -104.132390 0.6281 BFGS: 15 16:06:57 -104.197099 0.5483 BFGS: 16 16:06:57 -104.252773 0.4708 BFGS: 17 16:06:57 -104.299704 0.3957 BFGS: 18 16:06:57 -104.338190 0.3229 BFGS: 19 16:06:57 -104.368541 0.2524 BFGS: 20 16:06:58 -104.391087 0.1843 BFGS: 21 16:06:58 -104.406213 0.1766 BFGS: 22 16:06:58 -104.414444 0.2118 BFGS: 23 16:06:58 -104.416875 0.2339 BFGS: 24 16:06:58 -104.418167 0.2403 BFGS: 25 16:06:58 -104.425177 0.2587 BFGS: 26 16:06:58 -104.433893 0.2644 BFGS: 27 16:06:58 -104.442598 0.2610 BFGS: 28 16:06:58 -104.451490 0.2533 BFGS: 29 16:06:58 -104.460457 0.2431 BFGS: 30 16:06:58 -104.469392 0.2318 BFGS: 31 16:06:58 -104.478229 0.2201 BFGS: 32 16:06:58 -104.486950 0.2085 BFGS: 33 16:06:58 -104.495571 0.1975 BFGS: 34 16:06:58 -104.504130 0.1872 BFGS: 35 16:06:58 -104.512677 0.1777 BFGS: 36 16:06:58 -104.521259 0.1689 BFGS: 37 16:06:58 -104.529904 0.1605 BFGS: 38 16:06:58 -104.538807 0.1528 BFGS: 39 16:06:58 -104.548208 0.1462 BFGS: 40 16:06:58 -104.558343 0.1510 BFGS: 41 16:06:58 -104.569452 0.1555 BFGS: 42 16:06:58 -104.581794 0.1658 BFGS: 43 16:06:58 -104.595677 0.1855 BFGS: 44 16:06:58 -104.611481 0.2080 BFGS: 45 16:06:58 -104.629706 0.2342 BFGS: 46 16:06:58 -104.651030 0.2658 BFGS: 47 16:06:58 -104.676414 0.3047 BFGS: 48 16:06:58 -104.707278 0.3536 BFGS: 49 16:06:58 -104.745805 0.4162 BFGS: 50 16:06:58 -104.795476 0.4968 BFGS: 51 16:06:58 -104.861897 0.5996 BFGS: 52 16:06:58 -104.953679 0.7225 BFGS: 53 16:06:58 -105.080944 0.8393 BFGS: 54 16:06:58 -105.241427 0.8569 BFGS: 55 16:06:58 -105.378353 0.6210 BFGS: 56 16:06:58 -105.443014 0.4434 BFGS: 57 16:06:58 -105.465012 0.4787 BFGS: 58 16:06:58 -105.486041 0.4247 BFGS: 59 16:06:58 -105.498236 0.3980 BFGS: 60 16:06:58 -105.512243 0.3846 BFGS: 61 16:06:58 -105.534127 0.3808 BFGS: 62 16:06:58 -105.561336 0.3826 BFGS: 63 16:06:58 -105.586025 0.3847 BFGS: 64 16:06:58 -105.609510 0.3850 BFGS: 65 16:06:58 -105.632194 0.3830 BFGS: 66 16:06:58 -105.654216 0.3789 BFGS: 67 16:06:58 -105.675625 0.3729 BFGS: 68 16:06:58 -105.696433 0.3653 BFGS: 69 16:06:58 -105.716639 0.3563 BFGS: 70 16:06:58 -105.736239 0.3462 BFGS: 71 16:06:58 -105.755234 0.3353 BFGS: 72 16:06:58 -105.773629 0.3236 BFGS: 73 16:06:58 -105.791434 0.3114 BFGS: 74 16:06:58 -105.808668 0.2988 BFGS: 75 16:06:58 -105.825350 0.2859 BFGS: 76 16:06:58 -105.841505 0.2728 BFGS: 77 16:06:58 -105.857158 0.2596 BFGS: 78 16:06:58 -105.872336 0.2462 BFGS: 79 16:06:58 -105.887059 0.2328 BFGS: 80 16:06:58 -105.901347 0.2192 BFGS: 81 16:06:58 -105.915220 0.2055 BFGS: 82 16:06:58 -105.928697 0.1918 BFGS: 83 16:06:58 -105.941793 0.1872 BFGS: 84 16:06:58 -105.954527 0.1923 BFGS: 85 16:06:58 -105.966915 0.1971 BFGS: 86 16:06:58 -105.978972 0.2015 BFGS: 87 16:06:58 -105.990713 0.2056 BFGS: 88 16:06:58 -106.002155 0.2092 BFGS: 89 16:06:58 -106.013312 0.2123 BFGS: 90 16:06:58 -106.024199 0.2150 BFGS: 91 16:06:58 -106.034830 0.2172 BFGS: 92 16:06:58 -106.045222 0.2189 BFGS: 93 16:06:58 -106.055389 0.2200 BFGS: 94 16:06:58 -106.065348 0.2206 BFGS: 95 16:06:58 -106.075114 0.2206 BFGS: 96 16:06:58 -106.084705 0.2200 BFGS: 97 16:06:58 -106.094138 0.2187 BFGS: 98 16:06:58 -106.103435 0.2168 BFGS: 99 16:06:58 -106.112616 0.2141 BFGS: 100 16:06:58 -106.121704 0.2106 BFGS: 101 16:06:58 -106.130728 0.2061 BFGS: 102 16:06:58 -106.139719 0.2008 BFGS: 103 16:06:58 -106.148716 0.1942 BFGS: 104 16:06:58 -106.157768 0.1883 BFGS: 105 16:06:58 -106.166941 0.1819 BFGS: 106 16:06:58 -106.176329 0.1731 BFGS: 107 16:06:58 -106.186081 0.1611 BFGS: 108 16:06:58 -106.196469 0.1439 BFGS: 109 16:06:58 -106.208102 0.1367 BFGS: 110 16:06:58 -106.219182 0.1184 BFGS: 111 16:06:58 -106.226679 0.0950 BFGS: 112 16:06:58 -106.231661 0.0627 BFGS: 113 16:06:58 -106.235355 0.0558 BFGS: 114 16:06:58 -106.238036 0.0325 BFGS: 115 16:06:58 -106.239731 0.0178 BFGS: 116 16:06:58 -106.240370 0.0123 BFGS: 117 16:06:58 -106.240382 0.0031 BFGS: 118 16:06:58 -106.240383 0.0005 BFGS: 119 16:06:58 -106.240383 0.0004 BFGS: 120 16:06:58 -106.240383 0.0002 BFGS: 121 16:06:58 -106.240383 0.0000 BFGS: 122 16:06:58 -106.240383 0.0000 BFGS: 123 16:06:58 -106.240383 0.0000 BFGS: 124 16:06:58 -106.240383 0.0000 BFGS: 125 16:06:58 -106.240383 0.0000 BFGS: 126 16:06:58 -106.240383 0.0000 BFGS: 127 16:06:58 -106.240383 0.0000 BFGS: 128 16:06:58 -106.240383 0.0000 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.