element(s): ['Ge'] 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: ['9.987862', '0.59467082', '0.28459834', '0.97083447', '0.27554619', '0.46752457'] model name: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.28459834] [0.73286606 0.77044384 0.23796841]] spacegroup = 148 cell = [[9.9879, 0, 0], [-4.99395, 8.6497751304586, 0], [0, 0, 5.9395]] ========================================= Step Time Energy fmax BFGS: 0 15:13:22 -118.962550 5.453945 BFGS: 1 15:13:23 -120.650547 3.041411 BFGS: 2 15:13:23 -121.607943 2.801488 BFGS: 3 15:13:23 -122.110345 2.708218 BFGS: 4 15:13:23 -122.546351 2.614398 BFGS: 5 15:13:23 -122.949444 2.526942 BFGS: 6 15:13:23 -123.331604 2.478320 BFGS: 7 15:13:23 -123.698469 2.484210 BFGS: 8 15:13:23 -124.053231 2.480206 BFGS: 9 15:13:23 -124.397952 2.467879 BFGS: 10 15:13:23 -124.734095 2.446779 BFGS: 11 15:13:23 -125.062660 2.414636 BFGS: 12 15:13:23 -125.383957 2.367410 BFGS: 13 15:13:23 -125.697033 2.299492 BFGS: 14 15:13:23 -125.998937 2.204385 BFGS: 15 15:13:23 -126.284401 2.076652 BFGS: 16 15:13:23 -126.547154 1.916106 BFGS: 17 15:13:23 -126.783667 1.732628 BFGS: 18 15:13:23 -126.996920 1.620627 BFGS: 19 15:13:23 -127.195303 1.556782 BFGS: 20 15:13:23 -127.387202 1.494429 BFGS: 21 15:13:23 -127.577622 1.641339 BFGS: 22 15:13:23 -127.768464 1.774772 BFGS: 23 15:13:23 -127.959855 1.865123 BFGS: 24 15:13:23 -128.151086 1.918512 BFGS: 25 15:13:23 -128.341084 1.940411 BFGS: 26 15:13:23 -128.528639 1.935272 BFGS: 27 15:13:23 -128.712517 1.906479 BFGS: 28 15:13:23 -128.891515 1.856411 BFGS: 29 15:13:23 -129.064480 1.786556 BFGS: 30 15:13:23 -129.230307 1.697638 BFGS: 31 15:13:23 -129.387915 1.589783 BFGS: 32 15:13:23 -129.536231 1.462736 BFGS: 33 15:13:23 -129.674179 1.316155 BFGS: 34 15:13:23 -129.800710 1.150013 BFGS: 35 15:13:23 -129.914886 0.965119 BFGS: 36 15:13:23 -130.016024 0.763693 BFGS: 37 15:13:23 -130.103884 0.549889 BFGS: 38 15:13:23 -130.178858 0.450265 BFGS: 39 15:13:23 -130.242087 0.409309 BFGS: 40 15:13:23 -130.295423 0.372271 BFGS: 41 15:13:23 -130.341209 0.349100 BFGS: 42 15:13:23 -130.381899 0.449228 BFGS: 43 15:13:23 -130.419648 0.548213 BFGS: 44 15:13:23 -130.456058 0.629919 BFGS: 45 15:13:23 -130.492133 0.679626 BFGS: 46 15:13:23 -130.528383 0.731036 BFGS: 47 15:13:23 -130.564975 0.770035 BFGS: 48 15:13:23 -130.601847 0.796990 BFGS: 49 15:13:23 -130.638811 0.812156 BFGS: 50 15:13:23 -130.675621 0.815551 BFGS: 51 15:13:23 -130.712041 0.806839 BFGS: 52 15:13:23 -130.747920 0.785161 BFGS: 53 15:13:23 -130.783318 0.748948 BFGS: 54 15:13:23 -130.818712 0.695686 BFGS: 55 15:13:23 -130.855354 0.621871 BFGS: 56 15:13:23 -130.892254 0.533183 BFGS: 57 15:13:23 -130.927347 0.446035 BFGS: 58 15:13:23 -130.963164 0.400066 BFGS: 59 15:13:23 -131.000244 0.445825 BFGS: 60 15:13:23 -131.038355 0.475084 BFGS: 61 15:13:23 -131.077052 0.490985 BFGS: 62 15:13:23 -131.115883 0.496187 BFGS: 63 15:13:23 -131.154436 0.492899 BFGS: 64 15:13:23 -131.192331 0.482940 BFGS: 65 15:13:23 -131.226879 0.468890 BFGS: 66 15:13:23 -131.257732 0.452777 BFGS: 67 15:13:23 -131.285451 0.435642 BFGS: 68 15:13:23 -131.310443 0.418079 BFGS: 69 15:13:24 -131.332996 0.400410 BFGS: 70 15:13:24 -131.353318 0.382777 BFGS: 71 15:13:24 -131.371560 0.365190 BFGS: 72 15:13:24 -131.387832 0.347536 BFGS: 73 15:13:24 -131.402225 0.329581 BFGS: 74 15:13:24 -131.414825 0.310927 BFGS: 75 15:13:24 -131.425727 0.290939 BFGS: 76 15:13:24 -131.435056 0.268559 BFGS: 77 15:13:24 -131.443003 0.241864 BFGS: 78 15:13:24 -131.449889 0.206645 BFGS: 79 15:13:24 -131.456306 0.149225 BFGS: 80 15:13:24 -131.460504 0.100504 BFGS: 81 15:13:24 -131.464943 0.046295 BFGS: 82 15:13:24 -131.466534 0.043193 BFGS: 83 15:13:24 -131.467303 0.049058 BFGS: 84 15:13:24 -131.467864 0.054418 BFGS: 85 15:13:24 -131.469185 0.065928 BFGS: 86 15:13:24 -131.470552 0.075434 BFGS: 87 15:13:24 -131.471715 0.080433 BFGS: 88 15:13:24 -131.472496 0.095182 BFGS: 89 15:13:24 -131.473522 0.102161 BFGS: 90 15:13:24 -131.475593 0.101118 BFGS: 91 15:13:24 -131.479209 0.080299 BFGS: 92 15:13:24 -131.483294 0.046832 BFGS: 93 15:13:24 -131.485522 0.031722 BFGS: 94 15:13:24 -131.486253 0.020927 BFGS: 95 15:13:24 -131.486473 0.018434 BFGS: 96 15:13:24 -131.486680 0.015919 BFGS: 97 15:13:24 -131.486987 0.012981 BFGS: 98 15:13:24 -131.487327 0.010670 BFGS: 99 15:13:24 -131.487561 0.006583 BFGS: 100 15:13:24 -131.487640 0.003734 BFGS: 101 15:13:24 -131.487662 0.001169 BFGS: 102 15:13:24 -131.487663 0.000405 BFGS: 103 15:13:24 -131.487663 0.000077 BFGS: 104 15:13:24 -131.487663 0.000016 BFGS: 105 15:13:24 -131.487663 0.000006 BFGS: 106 15:13:24 -131.487663 0.000001 BFGS: 107 15:13:24 -131.487663 0.000000 BFGS: 108 15:13:24 -131.487663 0.000000 BFGS: 109 15:13:24 -131.487663 0.000000 Minimization converged after 109 steps. Maximum force component: 3.6131385828854422e-09 eV/Angstrom Maximum stress component: 1.0899103073881272e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0. 0. 0.24889372] [0.66666667 0.33333333 0.58222705] [0.33333333 0.66666667 0.91556039] [1. 1. 0.75110628] [0.66666667 0.33333333 0.08443961] [0.33333333 0.66666667 0.41777295] [0.73525377 0.77166235 0.26195902] [0.22833765 0.96359142 0.26195902] [0.03640858 0.26474623 0.26195902] [0.40192044 0.10499569 0.59529236] [0.89500431 0.29692475 0.59529236] [0.70307525 0.59807956 0.59529236] [0.06858711 0.43832902 0.92862569] [0.56167098 0.63025809 0.92862569] [0.36974191 0.93141289 0.92862569] [0.26474623 0.22833765 0.73804098] [0.77166235 0.03640858 0.73804098] [0.96359142 0.73525377 0.73804098] [0.93141289 0.56167098 0.07137431] [0.43832902 0.36974191 0.07137431] [0.63025809 0.06858711 0.07137431] [0.59807956 0.89500431 0.40470764] [0.10499569 0.70307525 0.40470764] [0.29692475 0.40192044 0.40470764]] cellpar = Cell([[11.591828348628642, 1.1830792731182188e-14, 2.4240318211652224e-17], [-5.7959141743143325, 10.038817826221017, -4.892068401216996e-16], [1.7507063443448774e-17, 2.4352027483850397e-15, 6.137435846609995]]) forces = [[ 1.03065308e-26 1.43361585e-24 3.61313858e-09] [ 1.03066211e-26 1.43361580e-24 3.61313858e-09] [ 1.03064306e-26 1.43361591e-24 3.61313858e-09] [-1.03063671e-26 -1.43361580e-24 -3.61313858e-09] [-1.03059861e-26 -1.43361580e-24 -3.61313858e-09] [-1.03063671e-26 -1.43361580e-24 -3.61313858e-09] [-5.94192207e-10 -5.08331949e-11 2.56234390e-10] [ 3.41118942e-10 -4.89168948e-10 2.56234390e-10] [ 2.53073265e-10 5.40002143e-10 2.56234390e-10] [-5.94192207e-10 -5.08331949e-11 2.56234390e-10] [ 3.41118942e-10 -4.89168948e-10 2.56234390e-10] [ 2.53073265e-10 5.40002143e-10 2.56234390e-10] [-5.94192207e-10 -5.08331949e-11 2.56234390e-10] [ 3.41118942e-10 -4.89168948e-10 2.56234390e-10] [ 2.53073265e-10 5.40002143e-10 2.56234390e-10] [ 5.94192207e-10 5.08331949e-11 -2.56234390e-10] [-3.41118942e-10 4.89168948e-10 -2.56234390e-10] [-2.53073265e-10 -5.40002143e-10 -2.56234390e-10] [ 5.94192207e-10 5.08331949e-11 -2.56234390e-10] [-3.41118942e-10 4.89168948e-10 -2.56234390e-10] [-2.53073265e-10 -5.40002143e-10 -2.56234390e-10] [ 5.94192207e-10 5.08331949e-11 -2.56234390e-10] [-3.41118942e-10 4.89168948e-10 -2.56234390e-10] [-2.53073265e-10 -5.40002143e-10 -2.56234390e-10]] stress = [1.60466302e-12 1.60466302e-12 1.08991031e-10 2.28360040e-26 6.10438314e-27 8.86500606e-28] energy per atom = -5.478652638460146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0