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 16:05:44 -191.643544 10.2965 BFGS: 1 16:05:44 -193.314752 10.2075 BFGS: 2 16:05:44 -194.943362 10.1132 BFGS: 3 16:05:44 -196.533041 10.0285 BFGS: 4 16:05:44 -198.082163 9.9844 BFGS: 5 16:05:44 -199.598957 9.9542 BFGS: 6 16:05:44 -201.090828 9.9220 BFGS: 7 16:05:44 -202.563903 9.8906 BFGS: 8 16:05:44 -204.020690 9.8493 BFGS: 9 16:05:44 -205.465054 9.8106 BFGS: 10 16:05:44 -206.897251 9.7621 BFGS: 11 16:05:44 -208.319319 9.7121 BFGS: 12 16:05:44 -209.732104 9.6560 BFGS: 13 16:05:44 -211.136289 9.5984 BFGS: 14 16:05:44 -212.531980 9.5349 BFGS: 15 16:05:44 -213.919501 9.4677 BFGS: 16 16:05:44 -215.299159 9.3967 BFGS: 17 16:05:44 -216.671309 9.3221 BFGS: 18 16:05:44 -218.036361 9.2440 BFGS: 19 16:05:44 -219.394786 9.1625 BFGS: 20 16:05:44 -220.747156 9.0830 BFGS: 21 16:05:44 -222.094393 8.9955 BFGS: 22 16:05:45 -223.436917 8.9054 BFGS: 23 16:05:45 -224.775492 8.8128 BFGS: 24 16:05:45 -226.111165 8.7228 BFGS: 25 16:05:45 -227.444604 8.6253 BFGS: 26 16:05:45 -228.776926 8.5267 BFGS: 27 16:05:45 -230.108769 8.4269 BFGS: 28 16:05:45 -231.442669 8.3251 BFGS: 29 16:05:45 -232.776683 8.2210 BFGS: 30 16:05:45 -234.112164 8.1209 BFGS: 31 16:05:45 -235.447757 8.0124 BFGS: 32 16:05:45 -236.784209 7.9068 BFGS: 33 16:05:45 -238.120679 7.7920 BFGS: 34 16:05:45 -239.458161 7.6834 BFGS: 35 16:05:45 -240.798328 7.5591 BFGS: 36 16:05:45 -242.139198 7.4322 BFGS: 37 16:05:45 -243.480338 7.3089 BFGS: 38 16:05:45 -244.824551 7.1757 BFGS: 39 16:05:45 -246.169093 7.0526 BFGS: 40 16:05:45 -247.517445 6.9161 BFGS: 41 16:05:45 -248.868694 6.7867 BFGS: 42 16:05:45 -250.221716 6.6517 BFGS: 43 16:05:45 -251.574800 6.4987 BFGS: 44 16:05:45 -252.927511 6.3407 BFGS: 45 16:05:45 -254.278933 6.1782 BFGS: 46 16:05:45 -255.629569 6.0159 BFGS: 47 16:05:45 -256.978375 5.8525 BFGS: 48 16:05:45 -258.325592 5.6915 BFGS: 49 16:05:45 -259.670613 5.5344 BFGS: 50 16:05:45 -261.015038 5.3821 BFGS: 51 16:05:45 -262.359214 5.2410 BFGS: 52 16:05:45 -263.702073 5.1005 BFGS: 53 16:05:45 -265.046207 5.3428 BFGS: 54 16:05:45 -266.392418 5.5890 BFGS: 55 16:05:45 -267.744161 5.8355 BFGS: 56 16:05:45 -269.103871 6.0827 BFGS: 57 16:05:45 -270.477689 6.3330 BFGS: 58 16:05:45 -271.869102 6.5831 BFGS: 59 16:05:45 -273.284735 6.8323 BFGS: 60 16:05:45 -274.730611 7.0820 BFGS: 61 16:05:45 -276.216036 7.3299 BFGS: 62 16:05:45 -277.746623 7.5770 BFGS: 63 16:05:45 -279.329582 7.8219 BFGS: 64 16:05:45 -280.971151 8.0660 BFGS: 65 16:05:45 -282.678241 8.3073 BFGS: 66 16:05:45 -284.456787 8.5479 BFGS: 67 16:05:46 -286.313707 8.7849 BFGS: 68 16:05:46 -288.253277 9.0212 BFGS: 69 16:05:46 -290.282830 9.2517 BFGS: 70 16:05:46 -292.407654 9.4817 BFGS: 71 16:05:46 -294.632724 9.7016 BFGS: 72 16:05:46 -296.959101 9.9239 BFGS: 73 16:05:46 -299.398983 10.1306 BFGS: 74 16:05:46 -301.946988 10.3456 BFGS: 75 16:05:46 -304.619652 10.5298 BFGS: 76 16:05:46 -307.401989 10.7330 BFGS: 77 16:05:46 -310.317971 10.8865 BFGS: 78 16:05:46 -313.333548 11.0884 BFGS: 79 16:05:46 -316.507639 11.1788 BFGS: 80 16:05:46 -319.736091 11.4597 BFGS: 81 16:05:46 -322.773454 12.0709 BFGS: 82 16:05:46 -326.329934 12.1125 BFGS: 83 16:05:46 -329.964340 12.2007 BFGS: 84 16:05:46 -333.723147 12.2677 BFGS: 85 16:05:46 -337.596770 12.3190 BFGS: 86 16:05:46 -341.583159 12.3547 BFGS: 87 16:05:46 -345.678842 12.3740 BFGS: 88 16:05:46 -349.879753 12.3770 BFGS: 89 16:05:46 -354.181520 12.3636 BFGS: 90 16:05:46 -358.579476 12.7508 BFGS: 91 16:05:46 -363.069034 13.2314 BFGS: 92 16:05:46 -367.641303 13.6830 BFGS: 93 16:05:46 -372.298313 14.1140 BFGS: 94 16:05:46 -377.036176 14.5185 BFGS: 95 16:05:46 -381.852064 14.9068 BFGS: 96 16:05:46 -386.740318 15.2398 BFGS: 97 16:05:46 -391.711779 15.5338 BFGS: 98 16:05:46 -396.774655 15.7786 BFGS: 99 16:05:47 -401.817771 15.9565 BFGS: 100 16:05:47 -406.108605 16.0481 BFGS: 101 16:05:47 -409.799076 16.0789 BFGS: 102 16:05:47 -413.075361 16.0726 BFGS: 103 16:05:47 -416.131315 16.0438 BFGS: 104 16:05:47 -419.019299 15.9967 BFGS: 105 16:05:47 -421.803669 15.9397 BFGS: 106 16:05:47 -424.531585 15.8689 BFGS: 107 16:05:47 -427.214410 15.7875 BFGS: 108 16:05:47 -429.973207 15.7069 BFGS: 109 16:05:47 -433.770134 15.6353 BFGS: 110 16:05:47 -438.285546 15.6190 BFGS: 111 16:05:47 -441.640649 15.4707 BFGS: 112 16:05:47 -444.771677 15.2932 BFGS: 113 16:05:47 -447.727782 15.1044 BFGS: 114 16:05:47 -450.548292 14.8969 BFGS: 115 16:05:47 -453.257400 14.6901 BFGS: 116 16:05:47 -455.871150 14.4744 BFGS: 117 16:05:47 -458.407575 14.2446 BFGS: 118 16:05:47 -460.873144 14.0020 BFGS: 119 16:05:47 -463.275744 13.7618 BFGS: 120 16:05:47 -465.620605 13.5058 BFGS: 121 16:05:47 -467.913412 13.2436 BFGS: 122 16:05:47 -470.157465 12.9790 BFGS: 123 16:05:47 -472.355689 12.7099 BFGS: 124 16:05:47 -474.510833 12.4382 BFGS: 125 16:05:47 -476.625786 12.1594 BFGS: 126 16:05:47 -478.701716 11.8725 BFGS: 127 16:05:47 -480.742013 11.5839 BFGS: 128 16:05:47 -482.744232 11.2956 BFGS: 129 16:05:48 -484.712581 11.0008 BFGS: 130 16:05:48 -486.647566 10.6985 BFGS: 131 16:05:48 -488.549330 10.3928 BFGS: 132 16:05:48 -490.418108 10.0834 BFGS: 133 16:05:48 -492.254024 9.7704 BFGS: 134 16:05:48 -494.057857 9.6356 BFGS: 135 16:05:48 -495.828517 9.5274 BFGS: 136 16:05:48 -497.565306 9.4070 BFGS: 137 16:05:48 -499.267197 9.2688 BFGS: 138 16:05:48 -500.932709 9.1120 BFGS: 139 16:05:48 -502.560474 8.9346 BFGS: 140 16:05:48 -504.148591 8.7327 BFGS: 141 16:05:48 -505.693993 8.5046 BFGS: 142 16:05:48 -507.194470 8.2471 BFGS: 143 16:05:48 -508.645907 7.9537 BFGS: 144 16:05:48 -510.044489 7.6195 BFGS: 145 16:05:48 -511.384759 7.2411 BFGS: 146 16:05:48 -512.659200 6.8057 BFGS: 147 16:05:48 -513.861100 6.3089 BFGS: 148 16:05:48 -514.979945 5.7335 BFGS: 149 16:05:48 -516.002824 5.0666 BFGS: 150 16:05:49 -516.912164 4.2706 BFGS: 151 16:05:49 -517.684804 3.3092 BFGS: 152 16:05:49 -518.278024 3.0831 BFGS: 153 16:05:49 -518.578796 4.5120 BFGS: 154 16:05:49 -518.689773 4.2590 BFGS: 155 16:05:49 -518.911897 2.9428 BFGS: 156 16:05:49 -519.031199 1.6268 BFGS: 157 16:05:49 -519.074328 0.4019 BFGS: 158 16:05:49 -519.083593 0.2228 BFGS: 159 16:05:49 -519.089583 0.1312 BFGS: 160 16:05:49 -519.091955 0.0371 BFGS: 161 16:05:49 -519.092002 0.0186 BFGS: 162 16:05:49 -519.092005 0.0192 BFGS: 163 16:05:49 -519.092006 0.0188 BFGS: 164 16:05:49 -519.092011 0.0154 BFGS: 165 16:05:49 -519.092015 0.0094 BFGS: 166 16:05:49 -519.092019 0.0033 BFGS: 167 16:05:49 -519.092019 0.0007 BFGS: 168 16:05:49 -519.092020 0.0001 BFGS: 169 16:05:49 -519.092020 0.0000 BFGS: 170 16:05:49 -519.092020 0.0000 BFGS: 171 16:05:49 -519.092020 0.0000 BFGS: 172 16:05:49 -519.092020 0.0000 BFGS: 173 16:05:49 -519.092020 0.0000 Minimization converged after 173 steps. Maximum force component: 2.998789927974672e-09 eV/Angstrom Maximum stress component: 1.5011617951546809e-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 = [[2.81160094e-32 1.36943646e-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] [7.81405776e-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 7.81458716e-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([[7.4830808811479015, 4.435463802001252e-13, -2.386172120360575e-16], [-3.7415404405743407, 6.480538141647463, 5.015472201704781e-16], [-1.5068493557072873e-16, 2.060955917097036e-15, 4.552863345543197]]) forces = [[ 9.92649291e-26 -1.35747704e-24 -2.99878993e-09] [ 9.92652571e-26 -1.35747761e-24 -2.99878993e-09] [ 9.92685366e-26 -1.35748329e-24 -2.99878993e-09] [-9.92659130e-26 1.35747875e-24 2.99878993e-09] [-9.92659130e-26 1.35748783e-24 2.99878993e-09] [-9.92606657e-26 1.35748783e-24 2.99878993e-09] [-1.10487073e-09 -6.27799262e-10 2.79235361e-09] [ 1.09612547e-09 -6.42946486e-10 2.79235361e-09] [ 8.74525352e-12 1.27074575e-09 2.79235361e-09] [-1.10487073e-09 -6.27799262e-10 2.79235361e-09] [ 1.09612547e-09 -6.42946486e-10 2.79235361e-09] [ 8.74525352e-12 1.27074575e-09 2.79235361e-09] [-1.10487073e-09 -6.27799262e-10 2.79235361e-09] [ 1.09612547e-09 -6.42946486e-10 2.79235361e-09] [ 8.74525352e-12 1.27074575e-09 2.79235361e-09] [ 1.10487073e-09 6.27799262e-10 -2.79235361e-09] [-1.09612547e-09 6.42946486e-10 -2.79235361e-09] [-8.74525352e-12 -1.27074575e-09 -2.79235361e-09] [ 1.10487073e-09 6.27799262e-10 -2.79235361e-09] [-1.09612547e-09 6.42946486e-10 -2.79235361e-09] [-8.74525352e-12 -1.27074575e-09 -2.79235361e-09] [ 1.10487073e-09 6.27799262e-10 -2.79235361e-09] [-1.09612547e-09 6.42946486e-10 -2.79235361e-09] [-8.74525352e-12 -1.27074575e-09 -2.79235361e-09]] stress = [-1.50116180e-10 -1.50116180e-10 -3.52136558e-11 6.07878125e-26 -9.29330788e-27 -1.69589400e-25] energy per atom = -21.628834147522287 =============================================== 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.