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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:12:46 -191.643544 10.296496 BFGS: 1 16:12:47 -193.314752 10.207538 BFGS: 2 16:12:47 -194.943362 10.113209 BFGS: 3 16:12:48 -196.533041 10.028452 BFGS: 4 16:12:48 -198.082163 9.984441 BFGS: 5 16:12:48 -199.598957 9.954244 BFGS: 6 16:12:49 -201.090828 9.921961 BFGS: 7 16:12:49 -202.563903 9.890616 BFGS: 8 16:12:49 -204.020690 9.849279 BFGS: 9 16:12:50 -205.465054 9.810595 BFGS: 10 16:12:51 -206.897251 9.762135 BFGS: 11 16:12:51 -208.319319 9.712144 BFGS: 12 16:12:52 -209.732104 9.656020 BFGS: 13 16:12:53 -211.136289 9.598381 BFGS: 14 16:12:53 -212.531980 9.534891 BFGS: 15 16:12:54 -213.919501 9.467672 BFGS: 16 16:12:54 -215.299159 9.396715 BFGS: 17 16:12:55 -216.671309 9.322105 BFGS: 18 16:12:55 -218.036361 9.243976 BFGS: 19 16:12:55 -219.394786 9.162500 BFGS: 20 16:12:56 -220.747156 9.083030 BFGS: 21 16:12:56 -222.094393 8.995526 BFGS: 22 16:12:57 -223.436917 8.905364 BFGS: 23 16:12:57 -224.775492 8.812776 BFGS: 24 16:12:57 -226.111165 8.722843 BFGS: 25 16:12:57 -227.444604 8.625327 BFGS: 26 16:12:58 -228.776926 8.526730 BFGS: 27 16:12:58 -230.108769 8.426933 BFGS: 28 16:12:58 -231.442669 8.325090 BFGS: 29 16:12:59 -232.776683 8.221042 BFGS: 30 16:13:00 -234.112164 8.120907 BFGS: 31 16:13:00 -235.447757 8.012420 BFGS: 32 16:13:01 -236.784209 7.906815 BFGS: 33 16:13:01 -238.120679 7.792020 BFGS: 34 16:13:02 -239.458161 7.683372 BFGS: 35 16:13:02 -240.798328 7.559125 BFGS: 36 16:13:02 -242.139198 7.432221 BFGS: 37 16:13:02 -243.480338 7.308937 BFGS: 38 16:13:02 -244.824551 7.175659 BFGS: 39 16:13:03 -246.169093 7.052632 BFGS: 40 16:13:03 -247.517445 6.916148 BFGS: 41 16:13:04 -248.868694 6.786713 BFGS: 42 16:13:04 -250.221716 6.651719 BFGS: 43 16:13:04 -251.574800 6.498652 BFGS: 44 16:13:05 -252.927511 6.340660 BFGS: 45 16:13:06 -254.278933 6.178217 BFGS: 46 16:13:06 -255.629569 6.015931 BFGS: 47 16:13:06 -256.978375 5.852502 BFGS: 48 16:13:07 -258.325592 5.691496 BFGS: 49 16:13:07 -259.670613 5.534415 BFGS: 50 16:13:08 -261.015038 5.382093 BFGS: 51 16:13:08 -262.359214 5.241026 BFGS: 52 16:13:08 -263.702073 5.100526 BFGS: 53 16:13:09 -265.046207 5.342837 BFGS: 54 16:13:09 -266.392418 5.589003 BFGS: 55 16:13:09 -267.744161 5.835517 BFGS: 56 16:13:09 -269.103871 6.082694 BFGS: 57 16:13:09 -270.477689 6.333037 BFGS: 58 16:13:09 -271.869102 6.583102 BFGS: 59 16:13:09 -273.284735 6.832326 BFGS: 60 16:13:09 -274.730611 7.081998 BFGS: 61 16:13:09 -276.216036 7.329896 BFGS: 62 16:13:09 -277.746623 7.576981 BFGS: 63 16:13:09 -279.329582 7.821947 BFGS: 64 16:13:09 -280.971151 8.065984 BFGS: 65 16:13:10 -282.678241 8.307333 BFGS: 66 16:13:10 -284.456787 8.547852 BFGS: 67 16:13:10 -286.313707 8.784915 BFGS: 68 16:13:10 -288.253277 9.021228 BFGS: 69 16:13:10 -290.282830 9.251714 BFGS: 70 16:13:10 -292.407654 9.481670 BFGS: 71 16:13:10 -294.632724 9.701569 BFGS: 72 16:13:10 -296.959101 9.923900 BFGS: 73 16:13:10 -299.398983 10.130620 BFGS: 74 16:13:10 -301.946988 10.345565 BFGS: 75 16:13:10 -304.619652 10.529768 BFGS: 76 16:13:11 -307.401989 10.732990 BFGS: 77 16:13:11 -310.317971 10.886485 BFGS: 78 16:13:11 -313.333548 11.088445 BFGS: 79 16:13:11 -316.507639 11.178810 BFGS: 80 16:13:11 -319.736091 11.459659 BFGS: 81 16:13:11 -322.773454 12.070927 BFGS: 82 16:13:11 -326.329934 12.112487 BFGS: 83 16:13:11 -329.964340 12.200667 BFGS: 84 16:13:11 -333.723147 12.267663 BFGS: 85 16:13:11 -337.596770 12.319007 BFGS: 86 16:13:11 -341.583159 12.354743 BFGS: 87 16:13:11 -345.678842 12.374046 BFGS: 88 16:13:11 -349.879753 12.376968 BFGS: 89 16:13:11 -354.181520 12.363606 BFGS: 90 16:13:11 -358.579476 12.750758 BFGS: 91 16:13:12 -363.069034 13.231395 BFGS: 92 16:13:12 -367.641303 13.683000 BFGS: 93 16:13:12 -372.298313 14.114014 BFGS: 94 16:13:12 -377.036176 14.518479 BFGS: 95 16:13:12 -381.852064 14.906771 BFGS: 96 16:13:12 -386.740318 15.239784 BFGS: 97 16:13:12 -391.711779 15.533767 BFGS: 98 16:13:12 -396.774655 15.778638 BFGS: 99 16:13:12 -401.817771 15.956468 BFGS: 100 16:13:12 -406.108605 16.048105 BFGS: 101 16:13:12 -409.799076 16.078869 BFGS: 102 16:13:12 -413.075361 16.072636 BFGS: 103 16:13:12 -416.131315 16.043827 BFGS: 104 16:13:12 -419.019299 15.996672 BFGS: 105 16:13:12 -421.803669 15.939733 BFGS: 106 16:13:12 -424.531585 15.868939 BFGS: 107 16:13:13 -427.214410 15.787450 BFGS: 108 16:13:13 -429.973207 15.706921 BFGS: 109 16:13:13 -433.770134 15.635333 BFGS: 110 16:13:13 -438.285546 15.618957 BFGS: 111 16:13:14 -441.640649 15.470660 BFGS: 112 16:13:14 -444.771676 15.293196 BFGS: 113 16:13:14 -447.727782 15.104381 BFGS: 114 16:13:15 -450.548292 14.896895 BFGS: 115 16:13:15 -453.257400 14.690112 BFGS: 116 16:13:15 -455.871150 14.474373 BFGS: 117 16:13:16 -458.407575 14.244554 BFGS: 118 16:13:16 -460.873144 14.002044 BFGS: 119 16:13:16 -463.275744 13.761761 BFGS: 120 16:13:17 -465.620604 13.505797 BFGS: 121 16:13:17 -467.913411 13.243607 BFGS: 122 16:13:17 -470.157464 12.978973 BFGS: 123 16:13:18 -472.355688 12.709925 BFGS: 124 16:13:18 -474.510833 12.438160 BFGS: 125 16:13:18 -476.625785 12.159367 BFGS: 126 16:13:19 -478.701715 11.872496 BFGS: 127 16:13:19 -480.742012 11.583861 BFGS: 128 16:13:20 -482.744232 11.295582 BFGS: 129 16:13:20 -484.712580 11.000762 BFGS: 130 16:13:20 -486.647565 10.698527 BFGS: 131 16:13:20 -488.549329 10.392779 BFGS: 132 16:13:21 -490.418107 10.083433 BFGS: 133 16:13:21 -492.254024 9.770438 BFGS: 134 16:13:21 -494.057856 9.635612 BFGS: 135 16:13:21 -495.828516 9.527424 BFGS: 136 16:13:22 -497.565305 9.406970 BFGS: 137 16:13:22 -499.267197 9.268846 BFGS: 138 16:13:23 -500.932708 9.112011 BFGS: 139 16:13:23 -502.560473 8.934576 BFGS: 140 16:13:24 -504.148590 8.732681 BFGS: 141 16:13:24 -505.693993 8.504602 BFGS: 142 16:13:24 -507.194470 8.247107 BFGS: 143 16:13:24 -508.645906 7.953716 BFGS: 144 16:13:25 -510.044488 7.619452 BFGS: 145 16:13:25 -511.384758 7.241146 BFGS: 146 16:13:25 -512.659200 6.805659 BFGS: 147 16:13:26 -513.861100 6.308929 BFGS: 148 16:13:26 -514.979945 5.733517 BFGS: 149 16:13:26 -516.002824 5.066634 BFGS: 150 16:13:27 -516.912164 4.270588 BFGS: 151 16:13:27 -517.684804 3.309190 BFGS: 152 16:13:27 -518.278024 3.083061 BFGS: 153 16:13:28 -518.578796 4.512030 BFGS: 154 16:13:28 -518.689773 4.258997 BFGS: 155 16:13:28 -518.911897 2.942788 BFGS: 156 16:13:28 -519.031199 1.626801 BFGS: 157 16:13:28 -519.074328 0.401908 BFGS: 158 16:13:28 -519.083593 0.222767 BFGS: 159 16:13:29 -519.089583 0.131231 BFGS: 160 16:13:29 -519.091955 0.037131 BFGS: 161 16:13:29 -519.092002 0.018608 BFGS: 162 16:13:29 -519.092005 0.019200 BFGS: 163 16:13:29 -519.092006 0.018844 BFGS: 164 16:13:30 -519.092011 0.015397 BFGS: 165 16:13:30 -519.092015 0.009365 BFGS: 166 16:13:30 -519.092019 0.003310 BFGS: 167 16:13:30 -519.092019 0.000747 BFGS: 168 16:13:30 -519.092020 0.000126 BFGS: 169 16:13:30 -519.092020 0.000012 BFGS: 170 16:13:30 -519.092020 0.000000 BFGS: 171 16:13:30 -519.092020 0.000000 BFGS: 172 16:13:30 -519.092020 0.000000 BFGS: 173 16:13:30 -519.092020 0.000000 Minimization converged after 173 steps. Maximum force component: 2.998642461661784e-09 eV/Angstrom Maximum stress component: 1.5010777930179173e-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 = [[1.32866541e-31 2.13023449e-31 2.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [1.00000000e+00 1.00000000e+00 7.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [6.66666667e-01 8.09432636e-01 8.33333333e-02] [1.90567364e-01 8.57234030e-01 8.33333333e-02] [1.42765970e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 1.42765970e-01 4.16666667e-01] [8.57234030e-01 1.90567364e-01 4.16666667e-01] [8.09432636e-01 6.66666667e-01 4.16666667e-01] [7.81850870e-13 4.76099303e-01 7.50000000e-01] [5.23900697e-01 5.23900697e-01 7.50000000e-01] [4.76099303e-01 1.00000000e+00 7.50000000e-01] [3.33333333e-01 1.90567364e-01 9.16666667e-01] [8.09432636e-01 1.42765970e-01 9.16666667e-01] [8.57234030e-01 6.66666667e-01 9.16666667e-01] [1.00000000e+00 5.23900697e-01 2.50000000e-01] [4.76099303e-01 4.76099303e-01 2.50000000e-01] [5.23900697e-01 7.81513914e-13 2.50000000e-01] [6.66666667e-01 8.57234030e-01 5.83333333e-01] [1.42765970e-01 8.09432636e-01 5.83333333e-01] [1.90567364e-01 3.33333333e-01 5.83333333e-01]] cellpar = Cell([[7.483080881147911, -9.44318193128985e-14, -2.3861721199497645e-16], [-3.7415404405738713, 6.480538141647726, 5.015472205137192e-16], [-1.5068493545886056e-16, 2.060955917236996e-15, 4.552863345543197]]) forces = [[ 9.92532844e-26 -1.35740766e-24 -2.99864246e-09] [ 9.92531614e-26 -1.35740745e-24 -2.99864246e-09] [ 9.92643117e-26 -1.35740858e-24 -2.99864246e-09] [-9.92584086e-26 1.35741654e-24 2.99864246e-09] [-9.92559490e-26 1.35740319e-24 2.99864246e-09] [-9.92557850e-26 1.35740290e-24 2.99864246e-09] [-1.10489855e-09 -6.27828923e-10 2.79226137e-09] [ 1.09616507e-09 -6.42955749e-10 2.79226137e-09] [ 8.73347695e-12 1.27078467e-09 2.79226137e-09] [-1.10489855e-09 -6.27828923e-10 2.79226137e-09] [ 1.09616507e-09 -6.42955749e-10 2.79226137e-09] [ 8.73347695e-12 1.27078467e-09 2.79226137e-09] [-1.10489855e-09 -6.27828923e-10 2.79226137e-09] [ 1.09616507e-09 -6.42955749e-10 2.79226137e-09] [ 8.73347695e-12 1.27078467e-09 2.79226137e-09] [ 1.10489855e-09 6.27828923e-10 -2.79226137e-09] [-1.09616507e-09 6.42955749e-10 -2.79226137e-09] [-8.73347695e-12 -1.27078467e-09 -2.79226137e-09] [ 1.10489855e-09 6.27828923e-10 -2.79226137e-09] [-1.09616507e-09 6.42955749e-10 -2.79226137e-09] [-8.73347695e-12 -1.27078467e-09 -2.79226137e-09] [ 1.10489855e-09 6.27828923e-10 -2.79226137e-09] [-1.09616507e-09 6.42955749e-10 -2.79226137e-09] [-8.73347695e-12 -1.27078467e-09 -2.79226137e-09]] stress = [-1.50107779e-10 -1.50107779e-10 -3.52103671e-11 6.07821126e-26 -9.29328456e-27 5.29681892e-26] energy per atom = -21.628834147522273 =============================================== 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_hR8_167_ae. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.