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 16:05:33 -118.962550 5.4539 BFGS: 1 16:05:33 -120.650547 3.0414 BFGS: 2 16:05:33 -121.607943 2.8015 BFGS: 3 16:05:33 -122.110345 2.7082 BFGS: 4 16:05:33 -122.546351 2.6144 BFGS: 5 16:05:33 -122.949444 2.5269 BFGS: 6 16:05:33 -123.331604 2.4783 BFGS: 7 16:05:33 -123.698469 2.4842 BFGS: 8 16:05:33 -124.053231 2.4802 BFGS: 9 16:05:33 -124.397952 2.4679 BFGS: 10 16:05:33 -124.734095 2.4468 BFGS: 11 16:05:33 -125.062660 2.4146 BFGS: 12 16:05:33 -125.383957 2.3674 BFGS: 13 16:05:33 -125.697033 2.2995 BFGS: 14 16:05:33 -125.998937 2.2044 BFGS: 15 16:05:33 -126.284401 2.0767 BFGS: 16 16:05:33 -126.547154 1.9161 BFGS: 17 16:05:33 -126.783667 1.7326 BFGS: 18 16:05:33 -126.996920 1.6206 BFGS: 19 16:05:33 -127.195303 1.5568 BFGS: 20 16:05:33 -127.387202 1.4944 BFGS: 21 16:05:33 -127.577622 1.6413 BFGS: 22 16:05:33 -127.768464 1.7748 BFGS: 23 16:05:33 -127.959855 1.8651 BFGS: 24 16:05:33 -128.151086 1.9185 BFGS: 25 16:05:33 -128.341084 1.9404 BFGS: 26 16:05:33 -128.528639 1.9353 BFGS: 27 16:05:33 -128.712517 1.9065 BFGS: 28 16:05:33 -128.891515 1.8564 BFGS: 29 16:05:33 -129.064480 1.7866 BFGS: 30 16:05:33 -129.230307 1.6976 BFGS: 31 16:05:33 -129.387915 1.5898 BFGS: 32 16:05:33 -129.536231 1.4627 BFGS: 33 16:05:33 -129.674179 1.3162 BFGS: 34 16:05:33 -129.800710 1.1500 BFGS: 35 16:05:33 -129.914886 0.9651 BFGS: 36 16:05:33 -130.016024 0.7637 BFGS: 37 16:05:33 -130.103884 0.5499 BFGS: 38 16:05:33 -130.178858 0.4503 BFGS: 39 16:05:33 -130.242087 0.4093 BFGS: 40 16:05:33 -130.295423 0.3723 BFGS: 41 16:05:33 -130.341209 0.3491 BFGS: 42 16:05:33 -130.381899 0.4492 BFGS: 43 16:05:33 -130.419648 0.5482 BFGS: 44 16:05:33 -130.456058 0.6299 BFGS: 45 16:05:33 -130.492133 0.6796 BFGS: 46 16:05:33 -130.528383 0.7310 BFGS: 47 16:05:33 -130.564975 0.7700 BFGS: 48 16:05:33 -130.601847 0.7970 BFGS: 49 16:05:33 -130.638811 0.8122 BFGS: 50 16:05:33 -130.675621 0.8156 BFGS: 51 16:05:33 -130.712041 0.8068 BFGS: 52 16:05:33 -130.747920 0.7852 BFGS: 53 16:05:33 -130.783318 0.7489 BFGS: 54 16:05:33 -130.818712 0.6957 BFGS: 55 16:05:33 -130.855354 0.6219 BFGS: 56 16:05:33 -130.892254 0.5332 BFGS: 57 16:05:33 -130.927347 0.4460 BFGS: 58 16:05:33 -130.963164 0.4001 BFGS: 59 16:05:33 -131.000244 0.4458 BFGS: 60 16:05:33 -131.038355 0.4751 BFGS: 61 16:05:33 -131.077052 0.4910 BFGS: 62 16:05:33 -131.115883 0.4962 BFGS: 63 16:05:33 -131.154436 0.4929 BFGS: 64 16:05:33 -131.192331 0.4829 BFGS: 65 16:05:33 -131.226879 0.4689 BFGS: 66 16:05:33 -131.257732 0.4528 BFGS: 67 16:05:33 -131.285451 0.4356 BFGS: 68 16:05:33 -131.310443 0.4181 BFGS: 69 16:05:33 -131.332996 0.4004 BFGS: 70 16:05:33 -131.353318 0.3828 BFGS: 71 16:05:33 -131.371560 0.3652 BFGS: 72 16:05:33 -131.387832 0.3475 BFGS: 73 16:05:33 -131.402225 0.3296 BFGS: 74 16:05:33 -131.414825 0.3109 BFGS: 75 16:05:33 -131.425727 0.2909 BFGS: 76 16:05:33 -131.435056 0.2686 BFGS: 77 16:05:33 -131.443003 0.2419 BFGS: 78 16:05:33 -131.449889 0.2066 BFGS: 79 16:05:33 -131.456306 0.1492 BFGS: 80 16:05:33 -131.460504 0.1005 BFGS: 81 16:05:33 -131.464943 0.0463 BFGS: 82 16:05:33 -131.466534 0.0432 BFGS: 83 16:05:33 -131.467303 0.0491 BFGS: 84 16:05:33 -131.467864 0.0544 BFGS: 85 16:05:34 -131.469185 0.0659 BFGS: 86 16:05:34 -131.470552 0.0754 BFGS: 87 16:05:34 -131.471715 0.0804 BFGS: 88 16:05:34 -131.472496 0.0952 BFGS: 89 16:05:34 -131.473522 0.1022 BFGS: 90 16:05:34 -131.475593 0.1011 BFGS: 91 16:05:34 -131.479209 0.0803 BFGS: 92 16:05:34 -131.483294 0.0468 BFGS: 93 16:05:34 -131.485522 0.0317 BFGS: 94 16:05:34 -131.486253 0.0209 BFGS: 95 16:05:34 -131.486473 0.0184 BFGS: 96 16:05:34 -131.486680 0.0159 BFGS: 97 16:05:34 -131.486987 0.0130 BFGS: 98 16:05:34 -131.487327 0.0107 BFGS: 99 16:05:34 -131.487561 0.0066 BFGS: 100 16:05:34 -131.487640 0.0037 BFGS: 101 16:05:34 -131.487662 0.0012 BFGS: 102 16:05:34 -131.487663 0.0004 BFGS: 103 16:05:34 -131.487663 0.0001 BFGS: 104 16:05:34 -131.487663 0.0000 BFGS: 105 16:05:34 -131.487663 0.0000 BFGS: 106 16:05:34 -131.487663 0.0000 BFGS: 107 16:05:34 -131.487663 0.0000 BFGS: 108 16:05:34 -131.487663 0.0000 BFGS: 109 16:05:34 -131.487663 0.0000 Minimization converged after 109 steps. Maximum force component: 3.6131391657525297e-09 eV/Angstrom Maximum stress component: 1.0899150765724202e-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([[11.591828348628644, 3.66626264012388e-13, 2.424031821151429e-17], [-5.795914174314647, 10.038817826220837, -4.8920684012162065e-16], [1.7507063443449338e-17, 2.435202748385042e-15, 6.137435846609998]]) forces = [[ 1.03069879e-26 1.43361562e-24 3.61313917e-09] [ 1.03071943e-26 1.43361570e-24 3.61313917e-09] [ 1.03071308e-26 1.43361581e-24 3.61313917e-09] [-1.03068768e-26 -1.43361581e-24 -3.61313917e-09] [-1.03067498e-26 -1.43361603e-24 -3.61313917e-09] [-1.03068450e-26 -1.43361570e-24 -3.61313917e-09] [-5.94189891e-10 -5.08308810e-11 2.56234469e-10] [ 3.41115780e-10 -4.89168099e-10 2.56234469e-10] [ 2.53074111e-10 5.39998980e-10 2.56234469e-10] [-5.94189891e-10 -5.08308810e-11 2.56234469e-10] [ 3.41115780e-10 -4.89168099e-10 2.56234469e-10] [ 2.53074111e-10 5.39998980e-10 2.56234469e-10] [-5.94189891e-10 -5.08308810e-11 2.56234469e-10] [ 3.41115780e-10 -4.89168099e-10 2.56234469e-10] [ 2.53074111e-10 5.39998980e-10 2.56234469e-10] [ 5.94189891e-10 5.08308810e-11 -2.56234469e-10] [-3.41115780e-10 4.89168099e-10 -2.56234469e-10] [-2.53074111e-10 -5.39998980e-10 -2.56234469e-10] [ 5.94189891e-10 5.08308810e-11 -2.56234469e-10] [-3.41115780e-10 4.89168099e-10 -2.56234469e-10] [-2.53074111e-10 -5.39998980e-10 -2.56234469e-10] [ 5.94189891e-10 5.08308810e-11 -2.56234469e-10] [-3.41115780e-10 4.89168099e-10 -2.56234469e-10] [-2.53074111e-10 -5.39998980e-10 -2.56234469e-10]] stress = [1.60484019e-12 1.60484019e-12 1.08991508e-10 2.28360414e-26 6.10440937e-27 1.31031480e-27] energy per atom = -5.478652638460145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0