element(s): ['Ge'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.255', '0.63110751', '0.61425176', '0.78394007', '0.17901152', '0.65407394'] Parameter values for parameter set 1: ['10.0544', '0.52532225', '0.57835376', '0.22161517', '0.98590077', '0.72156659'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.78394007 0. 0. ] [0. 0.17901152 0.65407394]] spacegroup = 64 cell = [[9.255, 0, 0], [0, 5.8409, 0], [0, 0, 5.6849]] ========================================= Step Time Energy fmax BFGS: 0 09:40:08 -140.484351 15.568817 BFGS: 1 09:40:08 -142.792067 15.823124 BFGS: 2 09:40:08 -145.127900 16.069589 BFGS: 3 09:40:08 -147.492340 16.317534 BFGS: 4 09:40:08 -149.886153 16.566846 BFGS: 5 09:40:08 -152.310239 16.817412 BFGS: 6 09:40:08 -154.765613 17.069117 BFGS: 7 09:40:08 -157.253380 17.321841 BFGS: 8 09:40:08 -159.775267 17.580059 BFGS: 9 09:40:08 -162.333133 17.836904 BFGS: 10 09:40:08 -164.930085 18.093735 BFGS: 11 09:40:08 -167.566907 18.349827 BFGS: 12 09:40:08 -170.243428 18.606315 BFGS: 13 09:40:08 -172.959469 18.873943 BFGS: 14 09:40:08 -175.712256 19.141632 BFGS: 15 09:40:08 -178.501675 19.399365 BFGS: 16 09:40:08 -181.335817 19.655320 BFGS: 17 09:40:08 -184.211960 19.914089 BFGS: 18 09:40:08 -187.138603 20.168693 BFGS: 19 09:40:08 -190.106819 20.432688 BFGS: 20 09:40:08 -193.115832 20.691507 BFGS: 21 09:40:08 -196.162779 20.940259 BFGS: 22 09:40:08 -199.251154 21.186344 BFGS: 23 09:40:08 -202.380616 21.429288 BFGS: 24 09:40:08 -205.551455 21.669374 BFGS: 25 09:40:08 -208.772687 21.922282 BFGS: 26 09:40:08 -212.023983 22.153556 BFGS: 27 09:40:09 -215.307181 22.377881 BFGS: 28 09:40:09 -218.616448 22.595255 BFGS: 29 09:40:09 -221.949605 22.804902 BFGS: 30 09:40:09 -225.304276 23.014623 BFGS: 31 09:40:09 -228.683407 23.206585 BFGS: 32 09:40:09 -232.079837 23.407403 BFGS: 33 09:40:09 -235.492238 23.578131 BFGS: 34 09:40:09 -238.914498 23.746878 BFGS: 35 09:40:09 -242.345562 23.892395 BFGS: 36 09:40:09 -245.778037 24.023403 BFGS: 37 09:40:09 -249.208670 24.151642 BFGS: 38 09:40:09 -252.625495 24.263846 BFGS: 39 09:40:09 -256.035280 24.379374 BFGS: 40 09:40:09 -259.437983 24.500823 BFGS: 41 09:40:09 -262.828311 24.598244 BFGS: 42 09:40:09 -266.190509 24.676068 BFGS: 43 09:40:09 -269.525099 24.731887 BFGS: 44 09:40:09 -272.817805 24.764578 BFGS: 45 09:40:09 -276.069478 24.801127 BFGS: 46 09:40:10 -279.267664 24.789440 BFGS: 47 09:40:10 -282.430201 24.751725 BFGS: 48 09:40:10 -285.550878 24.678246 BFGS: 49 09:40:10 -288.633188 24.562531 BFGS: 50 09:40:10 -291.682477 24.440290 BFGS: 51 09:40:10 -294.681110 24.245825 BFGS: 52 09:40:10 -297.647481 24.020027 BFGS: 53 09:40:10 -300.592075 23.738881 BFGS: 54 09:40:11 -303.514539 23.403563 BFGS: 55 09:40:11 -306.417124 23.008753 BFGS: 56 09:40:11 -309.295369 22.551633 BFGS: 57 09:40:11 -312.152305 22.044461 BFGS: 58 09:40:11 -314.985318 21.469881 BFGS: 59 09:40:11 -317.795192 20.927733 BFGS: 60 09:40:11 -320.584065 20.311587 BFGS: 61 09:40:11 -323.249352 19.638120 BFGS: 62 09:40:11 -325.772608 18.934185 BFGS: 63 09:40:11 -328.138903 18.171384 BFGS: 64 09:40:11 -330.332662 17.364882 BFGS: 65 09:40:11 -332.349991 16.518360 BFGS: 66 09:40:11 -334.195337 15.642969 BFGS: 67 09:40:12 -335.872629 14.754805 BFGS: 68 09:40:12 -337.388938 13.869700 BFGS: 69 09:40:12 -338.755665 13.007540 BFGS: 70 09:40:12 -339.990210 12.208263 BFGS: 71 09:40:12 -341.114067 11.476454 BFGS: 72 09:40:12 -342.158743 10.811971 BFGS: 73 09:40:12 -343.153945 10.237090 BFGS: 74 09:40:12 -344.134922 9.795206 BFGS: 75 09:40:12 -345.115073 9.234663 BFGS: 76 09:40:12 -346.074540 8.527071 BFGS: 77 09:40:12 -346.962534 7.576021 BFGS: 78 09:40:12 -347.714859 6.325001 BFGS: 79 09:40:12 -348.400492 5.163441 BFGS: 80 09:40:13 -349.026036 4.072698 BFGS: 81 09:40:13 -349.613114 4.557980 BFGS: 82 09:40:13 -350.141621 6.155578 BFGS: 83 09:40:13 -350.652183 7.655220 BFGS: 84 09:40:13 -351.112367 9.096250 BFGS: 85 09:40:13 -351.542259 10.433905 BFGS: 86 09:40:13 -351.944910 11.649483 BFGS: 87 09:40:13 -352.319145 12.701915 BFGS: 88 09:40:13 -352.668382 13.607553 BFGS: 89 09:40:13 -352.992216 14.353568 BFGS: 90 09:40:13 -353.293593 14.931788 BFGS: 91 09:40:13 -353.569797 15.340897 BFGS: 92 09:40:13 -353.820867 15.589025 BFGS: 93 09:40:14 -354.045188 15.692894 BFGS: 94 09:40:14 -354.244601 15.652598 BFGS: 95 09:40:14 -354.415930 15.497976 BFGS: 96 09:40:14 -354.559723 15.223340 BFGS: 97 09:40:14 -354.671754 14.908811 BFGS: 98 09:40:14 -354.751397 15.849645 BFGS: 99 09:40:14 -354.787533 16.424219 BFGS: 100 09:40:14 -354.800852 16.791087 BFGS: 101 09:40:15 -354.805551 16.901456 BFGS: 102 09:40:15 -354.813286 17.109762 BFGS: 103 09:40:15 -354.821289 17.223262 BFGS: 104 09:40:15 -354.854169 17.476698 BFGS: 105 09:40:15 -354.927139 17.718795 BFGS: 106 09:40:15 -355.121391 17.834248 BFGS: 107 09:40:15 -355.465731 17.436454 BFGS: 108 09:40:15 -355.973096 16.381901 BFGS: 109 09:40:15 -356.679132 14.509535 BFGS: 110 09:40:16 -357.630890 11.432252 BFGS: 111 09:40:16 -358.413949 8.370827 BFGS: 112 09:40:16 -358.857360 6.427598 BFGS: 113 09:40:16 -359.175081 4.954512 BFGS: 114 09:40:16 -359.419785 3.736893 BFGS: 115 09:40:16 -359.608418 2.674760 BFGS: 116 09:40:17 -359.745901 1.713011 BFGS: 117 09:40:17 -359.832033 0.819359 BFGS: 118 09:40:17 -359.863578 0.041227 BFGS: 119 09:40:17 -359.863739 0.019212 BFGS: 120 09:40:17 -359.863752 0.009841 BFGS: 121 09:40:17 -359.863754 0.004939 BFGS: 122 09:40:17 -359.863754 0.000331 BFGS: 123 09:40:17 -359.863754 0.000260 BFGS: 124 09:40:17 -359.863754 0.000135 BFGS: 125 09:40:18 -359.863754 0.000033 BFGS: 126 09:40:18 -359.863754 0.000004 BFGS: 127 09:40:18 -359.863754 0.000000 BFGS: 128 09:40:19 -359.863754 0.000000 BFGS: 129 09:40:19 -359.863754 0.000000 Minimization converged after 129 steps. Maximum force component: 7.379253747664279e-10 eV/Angstrom Maximum stress component: 1.8753834483894083e-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'] basis = [[7.50000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 0.00000000e+00 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 3.08920338e-33 5.00000000e-01] [2.87902243e-16 2.50000000e-01 7.50000000e-01] [2.87902243e-16 2.50000000e-01 2.50000000e-01] [2.87902243e-16 7.50000000e-01 7.50000000e-01] [2.87902243e-16 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.6012659991493035, -5.576229472072337e-36, 0.0], [-2.29527809575245e-37, 4.667799952406159, 0.0], [0.0, 0.0, 4.6677999524334615]]) forces = [[ 3.60520134e-10 -3.04539008e-46 2.30140306e-31] [-3.60520134e-10 9.20561224e-31 0.00000000e+00] [ 3.60520134e-10 9.20561224e-31 0.00000000e+00] [-3.60520134e-10 3.68224490e-30 0.00000000e+00] [-3.60520134e-10 -3.68224490e-30 0.00000000e+00] [ 3.60520134e-10 9.20561224e-31 0.00000000e+00] [-3.60520134e-10 -1.84112245e-30 0.00000000e+00] [ 3.60520134e-10 1.84112245e-30 0.00000000e+00] [ 3.62857013e-47 -7.37925375e-10 3.39409961e-11] [-3.62857013e-47 7.37925375e-10 3.39409961e-11] [ 3.62857013e-47 -7.37925375e-10 -3.39409961e-11] [-3.62857013e-47 7.37925375e-10 -3.39409961e-11] [ 3.62857013e-47 -7.37925375e-10 3.39409961e-11] [-3.62857013e-47 7.37925375e-10 3.39409961e-11] [ 3.62857013e-47 -7.37925375e-10 -3.39409961e-11] [-3.62857013e-47 7.37925375e-10 -3.39409961e-11]] stress = [ 7.86574621e-11 -3.15930985e-12 1.87538345e-10 0.00000000e+00 0.00000000e+00 3.94546680e-48] energy per atom = -22.491484625223393 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.22161517 0. 0. ] [0. 0.98590077 0.72156659]] spacegroup = 64 cell = [[10.0544, 0, 0], [0, 5.2818, 0], [0, 0, 5.815]] ========================================= Step Time Energy fmax BFGS: 0 09:40:23 -141.906466 14.782078 BFGS: 1 09:40:23 -144.051924 14.990384 BFGS: 2 09:40:23 -146.212008 15.197222 BFGS: 3 09:40:23 -148.388685 15.404146 BFGS: 4 09:40:23 -150.583338 15.607727 BFGS: 5 09:40:23 -152.793140 15.809388 BFGS: 6 09:40:23 -155.018008 16.009144 BFGS: 7 09:40:23 -157.257675 16.207107 BFGS: 8 09:40:23 -159.512077 16.403515 BFGS: 9 09:40:23 -161.782654 16.609983 BFGS: 10 09:40:24 -164.063290 16.815174 BFGS: 11 09:40:24 -166.353877 17.008644 BFGS: 12 09:40:24 -168.655905 17.201987 BFGS: 13 09:40:24 -170.968937 17.408558 BFGS: 14 09:40:24 -173.287346 17.603262 BFGS: 15 09:40:24 -175.613692 17.798793 BFGS: 16 09:40:24 -177.946786 17.995212 BFGS: 17 09:40:24 -180.286565 18.192286 BFGS: 18 09:40:24 -182.630550 18.389915 BFGS: 19 09:40:24 -184.977745 18.598525 BFGS: 20 09:40:24 -187.327825 18.799629 BFGS: 21 09:40:24 -189.681597 18.995004 BFGS: 22 09:40:24 -192.041061 19.188765 BFGS: 23 09:40:24 -194.401022 19.379991 BFGS: 24 09:40:24 -196.763923 19.578701 BFGS: 25 09:40:24 -199.124926 19.766624 BFGS: 26 09:40:24 -201.487278 19.944672 BFGS: 27 09:40:24 -203.849940 20.128211 BFGS: 28 09:40:24 -206.212422 20.305581 BFGS: 29 09:40:25 -208.579067 20.461598 BFGS: 30 09:40:25 -210.947456 20.608529 BFGS: 31 09:40:25 -213.322760 20.743722 BFGS: 32 09:40:25 -215.705467 20.865231 BFGS: 33 09:40:25 -218.091335 20.983518 BFGS: 34 09:40:25 -220.480072 21.075080 BFGS: 35 09:40:25 -222.879840 21.154024 BFGS: 36 09:40:25 -225.296748 21.221843 BFGS: 37 09:40:25 -227.720893 21.251920 BFGS: 38 09:40:25 -230.150988 21.266714 BFGS: 39 09:40:25 -232.592730 21.244578 BFGS: 40 09:40:25 -235.043635 21.190629 BFGS: 41 09:40:25 -237.440956 21.106792 BFGS: 42 09:40:25 -239.790988 20.993797 BFGS: 43 09:40:25 -242.099023 20.852639 BFGS: 44 09:40:25 -244.369748 20.684667 BFGS: 45 09:40:25 -246.607352 20.491496 BFGS: 46 09:40:25 -248.815634 20.276154 BFGS: 47 09:40:25 -251.002576 20.078300 BFGS: 48 09:40:25 -253.170796 19.878814 BFGS: 49 09:40:25 -255.316459 19.654759 BFGS: 50 09:40:25 -257.444379 19.436174 BFGS: 51 09:40:25 -259.550840 19.169802 BFGS: 52 09:40:25 -261.645610 18.891800 BFGS: 53 09:40:26 -263.730702 18.598819 BFGS: 54 09:40:26 -265.810564 18.300946 BFGS: 55 09:40:26 -267.887059 17.991609 BFGS: 56 09:40:26 -269.964332 17.674946 BFGS: 57 09:40:26 -272.041091 17.342079 BFGS: 58 09:40:26 -274.117019 16.982590 BFGS: 59 09:40:26 -276.190160 16.592096 BFGS: 60 09:40:26 -278.269202 16.173263 BFGS: 61 09:40:26 -280.357922 15.799636 BFGS: 62 09:40:27 -282.444053 15.331821 BFGS: 63 09:40:27 -284.554705 14.833057 BFGS: 64 09:40:27 -286.692930 14.441948 BFGS: 65 09:40:27 -288.873670 14.024657 BFGS: 66 09:40:27 -291.097707 13.558605 BFGS: 67 09:40:28 -293.365302 13.222353 BFGS: 68 09:40:28 -295.685641 12.995773 BFGS: 69 09:40:28 -298.053480 12.755161 BFGS: 70 09:40:28 -300.349729 12.506767 BFGS: 71 09:40:28 -302.585274 12.252827 BFGS: 72 09:40:28 -304.776362 11.994772 BFGS: 73 09:40:28 -306.938215 11.736764 BFGS: 74 09:40:29 -309.087595 11.470729 BFGS: 75 09:40:29 -311.230182 11.181507 BFGS: 76 09:40:29 -313.366833 10.866090 BFGS: 77 09:40:29 -315.483219 10.516139 BFGS: 78 09:40:29 -317.553613 10.101710 BFGS: 79 09:40:29 -319.562700 9.626725 BFGS: 80 09:40:29 -321.493937 9.082633 BFGS: 81 09:40:29 -323.327626 8.576263 BFGS: 82 09:40:29 -325.052483 8.259596 BFGS: 83 09:40:30 -326.667680 7.889733 BFGS: 84 09:40:30 -328.162246 8.863591 BFGS: 85 09:40:30 -329.544018 10.209863 BFGS: 86 09:40:30 -330.804890 11.497189 BFGS: 87 09:40:30 -331.954505 12.725094 BFGS: 88 09:40:30 -332.991200 13.872685 BFGS: 89 09:40:30 -333.926053 14.984102 BFGS: 90 09:40:30 -334.757827 16.004512 BFGS: 91 09:40:30 -335.499179 16.971532 BFGS: 92 09:40:31 -336.152293 17.843796 BFGS: 93 09:40:31 -336.729950 18.648249 BFGS: 94 09:40:31 -337.229842 19.363495 BFGS: 95 09:40:31 -337.668046 20.017438 BFGS: 96 09:40:31 -338.044487 20.563601 BFGS: 97 09:40:31 -338.374578 20.998041 BFGS: 98 09:40:31 -338.665114 21.365914 BFGS: 99 09:40:31 -338.931023 21.542626 BFGS: 100 09:40:31 -339.187521 21.609490 BFGS: 101 09:40:31 -339.455387 21.407487 BFGS: 102 09:40:31 -339.756686 21.046367 BFGS: 103 09:40:31 -340.114139 20.286648 BFGS: 104 09:40:31 -340.555873 19.220222 BFGS: 105 09:40:31 -341.114638 17.554191 BFGS: 106 09:40:32 -341.754670 15.475676 BFGS: 107 09:40:32 -342.362423 15.038530 BFGS: 108 09:40:32 -342.950435 14.144997 BFGS: 109 09:40:32 -343.477038 12.739929 BFGS: 110 09:40:32 -343.930780 10.674946 BFGS: 111 09:40:32 -344.248300 7.924754 BFGS: 112 09:40:32 -344.355247 5.936790 BFGS: 113 09:40:32 -344.415429 4.549054 BFGS: 114 09:40:32 -344.461861 3.503857 BFGS: 115 09:40:32 -344.483882 3.277400 BFGS: 116 09:40:32 -344.491238 3.331894 BFGS: 117 09:40:33 -344.495891 3.661288 BFGS: 118 09:40:33 -344.497925 3.837390 BFGS: 119 09:40:33 -344.499366 4.050324 BFGS: 120 09:40:33 -344.499673 4.055467 BFGS: 121 09:40:33 -344.499914 4.027168 BFGS: 122 09:40:33 -344.499952 4.010963 BFGS: 123 09:40:33 -344.500062 3.957502 BFGS: 124 09:40:33 -344.500180 3.923399 BFGS: 125 09:40:33 -344.500668 3.834221 BFGS: 126 09:40:33 -344.501771 3.711862 BFGS: 127 09:40:34 -344.504838 3.504275 BFGS: 128 09:40:34 -344.512718 3.183330 BFGS: 129 09:40:34 -344.533718 2.951826 BFGS: 130 09:40:34 -344.590000 2.824302 BFGS: 131 09:40:34 -344.749055 2.720441 BFGS: 132 09:40:34 -345.057016 3.112968 BFGS: 133 09:40:34 -345.425297 4.237362 BFGS: 134 09:40:34 -345.798629 5.333144 BFGS: 135 09:40:34 -346.189426 6.382609 BFGS: 136 09:40:34 -346.592274 7.366187 BFGS: 137 09:40:34 -347.029391 8.212764 BFGS: 138 09:40:34 -347.528958 8.962401 BFGS: 139 09:40:34 -348.053736 9.522556 BFGS: 140 09:40:35 -348.621340 9.971012 BFGS: 141 09:40:35 -349.211248 10.293113 BFGS: 142 09:40:35 -349.819136 10.546969 BFGS: 143 09:40:35 -350.397892 10.663779 BFGS: 144 09:40:35 -351.032774 10.825766 BFGS: 145 09:40:35 -351.603778 10.836682 BFGS: 146 09:40:35 -352.215496 10.863694 BFGS: 147 09:40:35 -352.782964 10.762639 BFGS: 148 09:40:35 -353.388262 10.666334 BFGS: 149 09:40:35 -353.954631 10.429330 BFGS: 150 09:40:35 -354.560799 10.137358 BFGS: 151 09:40:35 -355.152949 9.684814 BFGS: 152 09:40:36 -355.806642 9.082655 BFGS: 153 09:40:36 -356.482141 8.154380 BFGS: 154 09:40:36 -357.394892 6.464301 BFGS: 155 09:40:36 -357.861363 5.094998 BFGS: 156 09:40:36 -358.264368 4.299657 BFGS: 157 09:40:36 -358.604790 3.393749 BFGS: 158 09:40:36 -358.954278 2.913874 BFGS: 159 09:40:36 -359.257803 2.183975 BFGS: 160 09:40:37 -359.504918 1.824900 BFGS: 161 09:40:37 -359.694258 1.456102 BFGS: 162 09:40:37 -359.810410 0.931858 BFGS: 163 09:40:37 -359.860462 0.331711 BFGS: 164 09:40:37 -359.863214 0.108535 BFGS: 165 09:40:37 -359.863661 0.052349 BFGS: 166 09:40:37 -359.863753 0.003611 BFGS: 167 09:40:38 -359.863754 0.000451 BFGS: 168 09:40:38 -359.863754 0.000132 BFGS: 169 09:40:38 -359.863754 0.000018 BFGS: 170 09:40:38 -359.863754 0.000002 BFGS: 171 09:40:38 -359.863754 0.000000 BFGS: 172 09:40:38 -359.863754 0.000000 BFGS: 173 09:40:38 -359.863754 0.000000 BFGS: 174 09:40:39 -359.863754 0.000000 BFGS: 175 09:40:39 -359.863754 0.000000 Minimization converged after 175 steps. Maximum force component: 7.579308540525231e-09 eV/Angstrom Maximum stress component: 2.3131768696753838e-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'] basis = [[2.50000000e-01 1.11718673e-32 3.60737416e-33] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 4.35711916e-33] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 3.28101550e-33 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 1.89577851e-34] [7.50000000e-01 4.83894725e-33 5.00000000e-01] [5.14518663e-36 7.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [2.21923342e-36 2.50000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.601265999230544, 1.1021733550801621e-35, 0.0], [2.3421827066742732e-36, 4.667799952395577, 0.0], [0.0, 0.0, 4.667799952387068]]) forces = [[ 7.57930854e-09 -1.84112245e-30 0.00000000e+00] [-7.57930854e-09 -4.60280612e-31 0.00000000e+00] [ 7.57930854e-09 -9.20561224e-31 0.00000000e+00] [-7.57930854e-09 -1.26547119e-44 0.00000000e+00] [-7.57930854e-09 1.84112245e-30 0.00000000e+00] [ 7.57930854e-09 4.60280612e-31 -4.60280612e-31] [-7.57930854e-09 9.20561224e-31 0.00000000e+00] [ 7.57930854e-09 1.26547119e-44 0.00000000e+00] [ 6.50935084e-31 -2.85331267e-09 -6.38560701e-09] [-1.30187017e-30 2.85331267e-09 -6.38560701e-09] [ 6.50935084e-31 -2.85331267e-09 6.38560701e-09] [-6.50935084e-31 2.85331267e-09 6.38560701e-09] [-1.43171937e-45 -2.85331267e-09 -6.38560701e-09] [ 1.43171937e-45 2.85331267e-09 -6.38560701e-09] [-1.43171937e-45 -2.85331267e-09 6.38560701e-09] [ 1.43171937e-45 2.85331267e-09 6.38560701e-09]] stress = [ 2.31317687e-10 4.86670536e-11 -1.07643356e-11 0.00000000e+00 0.00000000e+00 -1.03859361e-46] energy per atom = -22.491484625223315 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_cF4_225_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_cF4_225_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.