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 09:34:51 -118.962550 5.453945 BFGS: 1 09:34:51 -120.650547 3.041411 BFGS: 2 09:34:51 -121.607943 2.801488 BFGS: 3 09:34:51 -122.110345 2.708218 BFGS: 4 09:34:51 -122.546351 2.614398 BFGS: 5 09:34:51 -122.949444 2.526942 BFGS: 6 09:34:51 -123.331604 2.478320 BFGS: 7 09:34:51 -123.698469 2.484210 BFGS: 8 09:34:51 -124.053231 2.480206 BFGS: 9 09:34:51 -124.397952 2.467879 BFGS: 10 09:34:51 -124.734095 2.446779 BFGS: 11 09:34:51 -125.062660 2.414636 BFGS: 12 09:34:51 -125.383957 2.367410 BFGS: 13 09:34:52 -125.697033 2.299492 BFGS: 14 09:34:52 -125.998937 2.204385 BFGS: 15 09:34:52 -126.284401 2.076652 BFGS: 16 09:34:52 -126.547154 1.916106 BFGS: 17 09:34:52 -126.783667 1.732628 BFGS: 18 09:34:52 -126.996920 1.620627 BFGS: 19 09:34:52 -127.195303 1.556782 BFGS: 20 09:34:52 -127.387202 1.494429 BFGS: 21 09:34:52 -127.577622 1.641339 BFGS: 22 09:34:52 -127.768464 1.774772 BFGS: 23 09:34:52 -127.959855 1.865123 BFGS: 24 09:34:52 -128.151086 1.918512 BFGS: 25 09:34:52 -128.341084 1.940411 BFGS: 26 09:34:52 -128.528639 1.935272 BFGS: 27 09:34:52 -128.712517 1.906479 BFGS: 28 09:34:52 -128.891515 1.856411 BFGS: 29 09:34:52 -129.064480 1.786556 BFGS: 30 09:34:52 -129.230307 1.697638 BFGS: 31 09:34:52 -129.387915 1.589783 BFGS: 32 09:34:52 -129.536231 1.462736 BFGS: 33 09:34:52 -129.674179 1.316155 BFGS: 34 09:34:52 -129.800710 1.150013 BFGS: 35 09:34:52 -129.914886 0.965119 BFGS: 36 09:34:52 -130.016024 0.763693 BFGS: 37 09:34:52 -130.103884 0.549889 BFGS: 38 09:34:52 -130.178858 0.450265 BFGS: 39 09:34:52 -130.242087 0.409309 BFGS: 40 09:34:52 -130.295423 0.372271 BFGS: 41 09:34:52 -130.341209 0.349100 BFGS: 42 09:34:52 -130.381899 0.449228 BFGS: 43 09:34:52 -130.419648 0.548213 BFGS: 44 09:34:52 -130.456058 0.629919 BFGS: 45 09:34:52 -130.492133 0.679626 BFGS: 46 09:34:52 -130.528383 0.731036 BFGS: 47 09:34:52 -130.564975 0.770035 BFGS: 48 09:34:52 -130.601847 0.796990 BFGS: 49 09:34:52 -130.638811 0.812156 BFGS: 50 09:34:52 -130.675621 0.815551 BFGS: 51 09:34:52 -130.712041 0.806839 BFGS: 52 09:34:52 -130.747920 0.785161 BFGS: 53 09:34:52 -130.783318 0.748948 BFGS: 54 09:34:52 -130.818712 0.695686 BFGS: 55 09:34:52 -130.855354 0.621871 BFGS: 56 09:34:52 -130.892254 0.533183 BFGS: 57 09:34:52 -130.927347 0.446035 BFGS: 58 09:34:52 -130.963164 0.400066 BFGS: 59 09:34:52 -131.000244 0.445825 BFGS: 60 09:34:52 -131.038355 0.475084 BFGS: 61 09:34:52 -131.077052 0.490985 BFGS: 62 09:34:52 -131.115883 0.496187 BFGS: 63 09:34:52 -131.154436 0.492899 BFGS: 64 09:34:52 -131.192331 0.482940 BFGS: 65 09:34:52 -131.226879 0.468890 BFGS: 66 09:34:52 -131.257732 0.452777 BFGS: 67 09:34:52 -131.285451 0.435642 BFGS: 68 09:34:52 -131.310443 0.418079 BFGS: 69 09:34:52 -131.332996 0.400410 BFGS: 70 09:34:52 -131.353318 0.382777 BFGS: 71 09:34:52 -131.371560 0.365190 BFGS: 72 09:34:52 -131.387832 0.347536 BFGS: 73 09:34:52 -131.402225 0.329581 BFGS: 74 09:34:52 -131.414825 0.310927 BFGS: 75 09:34:52 -131.425727 0.290939 BFGS: 76 09:34:52 -131.435056 0.268559 BFGS: 77 09:34:52 -131.443003 0.241864 BFGS: 78 09:34:52 -131.449889 0.206645 BFGS: 79 09:34:52 -131.456306 0.149225 BFGS: 80 09:34:52 -131.460504 0.100504 BFGS: 81 09:34:52 -131.464943 0.046295 BFGS: 82 09:34:52 -131.466534 0.043193 BFGS: 83 09:34:52 -131.467303 0.049058 BFGS: 84 09:34:52 -131.467864 0.054418 BFGS: 85 09:34:52 -131.469185 0.065928 BFGS: 86 09:34:52 -131.470552 0.075434 BFGS: 87 09:34:52 -131.471715 0.080433 BFGS: 88 09:34:52 -131.472496 0.095182 BFGS: 89 09:34:52 -131.473522 0.102161 BFGS: 90 09:34:52 -131.475593 0.101118 BFGS: 91 09:34:52 -131.479209 0.080299 BFGS: 92 09:34:52 -131.483294 0.046832 BFGS: 93 09:34:52 -131.485522 0.031722 BFGS: 94 09:34:52 -131.486253 0.020927 BFGS: 95 09:34:53 -131.486473 0.018434 BFGS: 96 09:34:53 -131.486680 0.015919 BFGS: 97 09:34:53 -131.486987 0.012981 BFGS: 98 09:34:53 -131.487327 0.010670 BFGS: 99 09:34:53 -131.487561 0.006583 BFGS: 100 09:34:53 -131.487640 0.003734 BFGS: 101 09:34:53 -131.487662 0.001169 BFGS: 102 09:34:53 -131.487663 0.000405 BFGS: 103 09:34:53 -131.487663 0.000077 BFGS: 104 09:34:53 -131.487663 0.000016 BFGS: 105 09:34:53 -131.487663 0.000006 BFGS: 106 09:34:53 -131.487663 0.000001 BFGS: 107 09:34:53 -131.487663 0.000000 BFGS: 108 09:34:53 -131.487663 0.000000 BFGS: 109 09:34:53 -131.487663 0.000000 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