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 16:28:23 -140.484351 15.5688 BFGS: 1 16:28:23 -142.792067 15.8231 BFGS: 2 16:28:23 -145.127900 16.0696 BFGS: 3 16:28:23 -147.492340 16.3175 BFGS: 4 16:28:23 -149.886153 16.5668 BFGS: 5 16:28:23 -152.310239 16.8174 BFGS: 6 16:28:23 -154.765613 17.0691 BFGS: 7 16:28:23 -157.253380 17.3218 BFGS: 8 16:28:23 -159.775267 17.5801 BFGS: 9 16:28:23 -162.333133 17.8369 BFGS: 10 16:28:23 -164.930085 18.0937 BFGS: 11 16:28:23 -167.566907 18.3498 BFGS: 12 16:28:24 -170.243428 18.6063 BFGS: 13 16:28:24 -172.959469 18.8739 BFGS: 14 16:28:24 -175.712256 19.1416 BFGS: 15 16:28:24 -178.501675 19.3994 BFGS: 16 16:28:24 -181.335817 19.6553 BFGS: 17 16:28:24 -184.211960 19.9141 BFGS: 18 16:28:24 -187.138603 20.1687 BFGS: 19 16:28:24 -190.106819 20.4327 BFGS: 20 16:28:24 -193.115832 20.6915 BFGS: 21 16:28:24 -196.162779 20.9403 BFGS: 22 16:28:24 -199.251154 21.1863 BFGS: 23 16:28:24 -202.380616 21.4293 BFGS: 24 16:28:24 -205.551455 21.6694 BFGS: 25 16:28:24 -208.772687 21.9223 BFGS: 26 16:28:24 -212.023983 22.1536 BFGS: 27 16:28:24 -215.307181 22.3779 BFGS: 28 16:28:24 -218.616448 22.5953 BFGS: 29 16:28:24 -221.949605 22.8049 BFGS: 30 16:28:24 -225.304276 23.0146 BFGS: 31 16:28:24 -228.683407 23.2066 BFGS: 32 16:28:24 -232.079837 23.4074 BFGS: 33 16:28:24 -235.492238 23.5781 BFGS: 34 16:28:24 -238.914498 23.7469 BFGS: 35 16:28:24 -242.345562 23.8924 BFGS: 36 16:28:24 -245.778037 24.0234 BFGS: 37 16:28:24 -249.208670 24.1516 BFGS: 38 16:28:24 -252.625495 24.2638 BFGS: 39 16:28:24 -256.035280 24.3794 BFGS: 40 16:28:24 -259.437983 24.5008 BFGS: 41 16:28:24 -262.828311 24.5982 BFGS: 42 16:28:24 -266.190509 24.6761 BFGS: 43 16:28:24 -269.525099 24.7319 BFGS: 44 16:28:24 -272.817805 24.7646 BFGS: 45 16:28:24 -276.069478 24.8011 BFGS: 46 16:28:24 -279.267664 24.7894 BFGS: 47 16:28:24 -282.430201 24.7517 BFGS: 48 16:28:24 -285.550878 24.6782 BFGS: 49 16:28:24 -288.633188 24.5625 BFGS: 50 16:28:24 -291.682477 24.4403 BFGS: 51 16:28:24 -294.681110 24.2458 BFGS: 52 16:28:24 -297.647481 24.0200 BFGS: 53 16:28:24 -300.592075 23.7389 BFGS: 54 16:28:24 -303.514539 23.4036 BFGS: 55 16:28:24 -306.417124 23.0088 BFGS: 56 16:28:24 -309.295369 22.5516 BFGS: 57 16:28:24 -312.152305 22.0445 BFGS: 58 16:28:24 -314.985318 21.4699 BFGS: 59 16:28:24 -317.795192 20.9277 BFGS: 60 16:28:24 -320.584065 20.3116 BFGS: 61 16:28:25 -323.249352 19.6381 BFGS: 62 16:28:25 -325.772608 18.9342 BFGS: 63 16:28:25 -328.138903 18.1714 BFGS: 64 16:28:25 -330.332662 17.3649 BFGS: 65 16:28:25 -332.349991 16.5184 BFGS: 66 16:28:25 -334.195337 15.6430 BFGS: 67 16:28:25 -335.872629 14.7548 BFGS: 68 16:28:25 -337.388938 13.8697 BFGS: 69 16:28:25 -338.755665 13.0075 BFGS: 70 16:28:25 -339.990210 12.2083 BFGS: 71 16:28:25 -341.114067 11.4765 BFGS: 72 16:28:25 -342.158743 10.8120 BFGS: 73 16:28:25 -343.153945 10.2371 BFGS: 74 16:28:25 -344.134922 9.7952 BFGS: 75 16:28:25 -345.115073 9.2347 BFGS: 76 16:28:25 -346.074540 8.5271 BFGS: 77 16:28:25 -346.962534 7.5760 BFGS: 78 16:28:25 -347.714859 6.3250 BFGS: 79 16:28:25 -348.400492 5.1634 BFGS: 80 16:28:25 -349.026036 4.0727 BFGS: 81 16:28:25 -349.613114 4.5580 BFGS: 82 16:28:25 -350.141621 6.1556 BFGS: 83 16:28:25 -350.652183 7.6552 BFGS: 84 16:28:25 -351.112367 9.0962 BFGS: 85 16:28:25 -351.542259 10.4339 BFGS: 86 16:28:25 -351.944910 11.6495 BFGS: 87 16:28:25 -352.319145 12.7019 BFGS: 88 16:28:25 -352.668382 13.6076 BFGS: 89 16:28:25 -352.992216 14.3536 BFGS: 90 16:28:25 -353.293593 14.9318 BFGS: 91 16:28:25 -353.569797 15.3409 BFGS: 92 16:28:25 -353.820867 15.5890 BFGS: 93 16:28:25 -354.045188 15.6929 BFGS: 94 16:28:25 -354.244601 15.6526 BFGS: 95 16:28:25 -354.415930 15.4980 BFGS: 96 16:28:25 -354.559723 15.2233 BFGS: 97 16:28:25 -354.671754 14.9088 BFGS: 98 16:28:26 -354.751397 15.8496 BFGS: 99 16:28:26 -354.787533 16.4242 BFGS: 100 16:28:26 -354.800852 16.7911 BFGS: 101 16:28:26 -354.805551 16.9015 BFGS: 102 16:28:26 -354.813286 17.1098 BFGS: 103 16:28:26 -354.821289 17.2233 BFGS: 104 16:28:26 -354.854169 17.4767 BFGS: 105 16:28:26 -354.927139 17.7188 BFGS: 106 16:28:26 -355.121391 17.8342 BFGS: 107 16:28:26 -355.465731 17.4365 BFGS: 108 16:28:26 -355.973096 16.3819 BFGS: 109 16:28:26 -356.679132 14.5095 BFGS: 110 16:28:26 -357.630890 11.4323 BFGS: 111 16:28:26 -358.413949 8.3708 BFGS: 112 16:28:26 -358.857360 6.4276 BFGS: 113 16:28:26 -359.175081 4.9545 BFGS: 114 16:28:26 -359.419785 3.7369 BFGS: 115 16:28:26 -359.608418 2.6748 BFGS: 116 16:28:26 -359.745901 1.7130 BFGS: 117 16:28:26 -359.832033 0.8194 BFGS: 118 16:28:26 -359.863578 0.0412 BFGS: 119 16:28:26 -359.863739 0.0192 BFGS: 120 16:28:26 -359.863752 0.0098 BFGS: 121 16:28:26 -359.863754 0.0049 BFGS: 122 16:28:26 -359.863754 0.0003 BFGS: 123 16:28:26 -359.863754 0.0003 BFGS: 124 16:28:26 -359.863754 0.0001 BFGS: 125 16:28:26 -359.863754 0.0000 BFGS: 126 16:28:26 -359.863754 0.0000 BFGS: 127 16:28:26 -359.863754 0.0000 BFGS: 128 16:28:26 -359.863754 0.0000 BFGS: 129 16:28:26 -359.863754 0.0000 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 16:28:28 -141.906466 14.7821 BFGS: 1 16:28:28 -144.051924 14.9904 BFGS: 2 16:28:28 -146.212008 15.1972 BFGS: 3 16:28:28 -148.388685 15.4041 BFGS: 4 16:28:28 -150.583338 15.6077 BFGS: 5 16:28:28 -152.793140 15.8094 BFGS: 6 16:28:28 -155.018008 16.0091 BFGS: 7 16:28:28 -157.257675 16.2071 BFGS: 8 16:28:28 -159.512077 16.4035 BFGS: 9 16:28:28 -161.782654 16.6100 BFGS: 10 16:28:28 -164.063290 16.8152 BFGS: 11 16:28:28 -166.353877 17.0086 BFGS: 12 16:28:28 -168.655905 17.2020 BFGS: 13 16:28:28 -170.968937 17.4086 BFGS: 14 16:28:28 -173.287346 17.6033 BFGS: 15 16:28:28 -175.613692 17.7988 BFGS: 16 16:28:28 -177.946786 17.9952 BFGS: 17 16:28:28 -180.286565 18.1923 BFGS: 18 16:28:28 -182.630550 18.3899 BFGS: 19 16:28:28 -184.977745 18.5985 BFGS: 20 16:28:28 -187.327825 18.7996 BFGS: 21 16:28:28 -189.681597 18.9950 BFGS: 22 16:28:28 -192.041061 19.1888 BFGS: 23 16:28:29 -194.401022 19.3800 BFGS: 24 16:28:29 -196.763923 19.5787 BFGS: 25 16:28:29 -199.124926 19.7666 BFGS: 26 16:28:29 -201.487278 19.9447 BFGS: 27 16:28:29 -203.849940 20.1282 BFGS: 28 16:28:29 -206.212422 20.3056 BFGS: 29 16:28:29 -208.579067 20.4616 BFGS: 30 16:28:29 -210.947456 20.6085 BFGS: 31 16:28:29 -213.322760 20.7437 BFGS: 32 16:28:29 -215.705467 20.8652 BFGS: 33 16:28:29 -218.091335 20.9835 BFGS: 34 16:28:29 -220.480072 21.0751 BFGS: 35 16:28:29 -222.879840 21.1540 BFGS: 36 16:28:29 -225.296748 21.2218 BFGS: 37 16:28:29 -227.720893 21.2519 BFGS: 38 16:28:29 -230.150988 21.2667 BFGS: 39 16:28:29 -232.592730 21.2446 BFGS: 40 16:28:29 -235.043635 21.1906 BFGS: 41 16:28:29 -237.440956 21.1068 BFGS: 42 16:28:29 -239.790988 20.9938 BFGS: 43 16:28:29 -242.099023 20.8526 BFGS: 44 16:28:29 -244.369748 20.6847 BFGS: 45 16:28:29 -246.607352 20.4915 BFGS: 46 16:28:29 -248.815634 20.2762 BFGS: 47 16:28:29 -251.002576 20.0783 BFGS: 48 16:28:29 -253.170796 19.8788 BFGS: 49 16:28:29 -255.316459 19.6548 BFGS: 50 16:28:29 -257.444379 19.4362 BFGS: 51 16:28:29 -259.550840 19.1698 BFGS: 52 16:28:29 -261.645610 18.8918 BFGS: 53 16:28:29 -263.730702 18.5988 BFGS: 54 16:28:29 -265.810564 18.3009 BFGS: 55 16:28:29 -267.887059 17.9916 BFGS: 56 16:28:29 -269.964332 17.6749 BFGS: 57 16:28:29 -272.041091 17.3421 BFGS: 58 16:28:29 -274.117019 16.9826 BFGS: 59 16:28:29 -276.190160 16.5921 BFGS: 60 16:28:29 -278.269202 16.1733 BFGS: 61 16:28:29 -280.357922 15.7996 BFGS: 62 16:28:29 -282.444053 15.3318 BFGS: 63 16:28:29 -284.554705 14.8331 BFGS: 64 16:28:29 -286.692930 14.4419 BFGS: 65 16:28:29 -288.873670 14.0247 BFGS: 66 16:28:29 -291.097707 13.5586 BFGS: 67 16:28:29 -293.365302 13.2224 BFGS: 68 16:28:29 -295.685641 12.9958 BFGS: 69 16:28:30 -298.053480 12.7552 BFGS: 70 16:28:30 -300.349729 12.5068 BFGS: 71 16:28:30 -302.585274 12.2528 BFGS: 72 16:28:30 -304.776362 11.9948 BFGS: 73 16:28:30 -306.938215 11.7368 BFGS: 74 16:28:30 -309.087595 11.4707 BFGS: 75 16:28:30 -311.230182 11.1815 BFGS: 76 16:28:30 -313.366833 10.8661 BFGS: 77 16:28:30 -315.483219 10.5161 BFGS: 78 16:28:30 -317.553613 10.1017 BFGS: 79 16:28:30 -319.562700 9.6267 BFGS: 80 16:28:30 -321.493937 9.0826 BFGS: 81 16:28:30 -323.327626 8.5763 BFGS: 82 16:28:30 -325.052483 8.2596 BFGS: 83 16:28:30 -326.667680 7.8897 BFGS: 84 16:28:30 -328.162246 8.8636 BFGS: 85 16:28:30 -329.544018 10.2099 BFGS: 86 16:28:30 -330.804890 11.4972 BFGS: 87 16:28:30 -331.954505 12.7251 BFGS: 88 16:28:30 -332.991200 13.8727 BFGS: 89 16:28:30 -333.926053 14.9841 BFGS: 90 16:28:30 -334.757827 16.0045 BFGS: 91 16:28:30 -335.499179 16.9715 BFGS: 92 16:28:30 -336.152293 17.8438 BFGS: 93 16:28:30 -336.729950 18.6482 BFGS: 94 16:28:30 -337.229842 19.3635 BFGS: 95 16:28:30 -337.668046 20.0174 BFGS: 96 16:28:30 -338.044487 20.5636 BFGS: 97 16:28:30 -338.374578 20.9980 BFGS: 98 16:28:30 -338.665114 21.3659 BFGS: 99 16:28:30 -338.931023 21.5426 BFGS: 100 16:28:30 -339.187521 21.6095 BFGS: 101 16:28:30 -339.455387 21.4075 BFGS: 102 16:28:30 -339.756686 21.0464 BFGS: 103 16:28:30 -340.114139 20.2866 BFGS: 104 16:28:30 -340.555873 19.2202 BFGS: 105 16:28:30 -341.114638 17.5542 BFGS: 106 16:28:30 -341.754670 15.4757 BFGS: 107 16:28:30 -342.362423 15.0385 BFGS: 108 16:28:30 -342.950435 14.1450 BFGS: 109 16:28:30 -343.477038 12.7399 BFGS: 110 16:28:30 -343.930780 10.6749 BFGS: 111 16:28:31 -344.248300 7.9248 BFGS: 112 16:28:31 -344.355247 5.9368 BFGS: 113 16:28:31 -344.415429 4.5491 BFGS: 114 16:28:31 -344.461861 3.5039 BFGS: 115 16:28:31 -344.483882 3.2774 BFGS: 116 16:28:31 -344.491238 3.3319 BFGS: 117 16:28:31 -344.495891 3.6613 BFGS: 118 16:28:31 -344.497925 3.8374 BFGS: 119 16:28:31 -344.499366 4.0503 BFGS: 120 16:28:31 -344.499673 4.0555 BFGS: 121 16:28:31 -344.499914 4.0272 BFGS: 122 16:28:31 -344.499952 4.0110 BFGS: 123 16:28:31 -344.500062 3.9575 BFGS: 124 16:28:31 -344.500180 3.9234 BFGS: 125 16:28:31 -344.500668 3.8342 BFGS: 126 16:28:31 -344.501771 3.7119 BFGS: 127 16:28:31 -344.504838 3.5043 BFGS: 128 16:28:31 -344.512718 3.1833 BFGS: 129 16:28:31 -344.533718 2.9518 BFGS: 130 16:28:31 -344.590000 2.8243 BFGS: 131 16:28:31 -344.749055 2.7204 BFGS: 132 16:28:31 -345.057016 3.1130 BFGS: 133 16:28:31 -345.425297 4.2374 BFGS: 134 16:28:31 -345.798629 5.3331 BFGS: 135 16:28:31 -346.189426 6.3826 BFGS: 136 16:28:31 -346.592274 7.3662 BFGS: 137 16:28:31 -347.029391 8.2128 BFGS: 138 16:28:31 -347.528958 8.9624 BFGS: 139 16:28:31 -348.053736 9.5226 BFGS: 140 16:28:31 -348.621340 9.9710 BFGS: 141 16:28:31 -349.211248 10.2931 BFGS: 142 16:28:31 -349.819136 10.5470 BFGS: 143 16:28:31 -350.397892 10.6638 BFGS: 144 16:28:31 -351.032774 10.8258 BFGS: 145 16:28:31 -351.603778 10.8367 BFGS: 146 16:28:31 -352.215496 10.8637 BFGS: 147 16:28:31 -352.782964 10.7626 BFGS: 148 16:28:31 -353.388262 10.6663 BFGS: 149 16:28:31 -353.954631 10.4293 BFGS: 150 16:28:31 -354.560799 10.1374 BFGS: 151 16:28:31 -355.152949 9.6848 BFGS: 152 16:28:31 -355.806642 9.0827 BFGS: 153 16:28:31 -356.482141 8.1544 BFGS: 154 16:28:32 -357.394892 6.4643 BFGS: 155 16:28:32 -357.861363 5.0950 BFGS: 156 16:28:32 -358.264368 4.2997 BFGS: 157 16:28:32 -358.604790 3.3937 BFGS: 158 16:28:32 -358.954278 2.9139 BFGS: 159 16:28:32 -359.257803 2.1840 BFGS: 160 16:28:32 -359.504918 1.8249 BFGS: 161 16:28:32 -359.694258 1.4561 BFGS: 162 16:28:32 -359.810410 0.9319 BFGS: 163 16:28:32 -359.860462 0.3317 BFGS: 164 16:28:32 -359.863214 0.1085 BFGS: 165 16:28:32 -359.863661 0.0523 BFGS: 166 16:28:32 -359.863753 0.0036 BFGS: 167 16:28:32 -359.863754 0.0005 BFGS: 168 16:28:32 -359.863754 0.0001 BFGS: 169 16:28:32 -359.863754 0.0000 BFGS: 170 16:28:32 -359.863754 0.0000 BFGS: 171 16:28:32 -359.863754 0.0000 BFGS: 172 16:28:32 -359.863754 0.0000 BFGS: 173 16:28:32 -359.863754 0.0000 BFGS: 174 16:28:32 -359.863754 0.0000 BFGS: 175 16:28:32 -359.863754 0.0000 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.