element(s): ['Se'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.054653', '0.50017639', '0.88736738', '0.26814297', '0.13955324'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se'] representative atom coordinates = [[0.12234618 0.62546796 0.7650212 ]] spacegroup = 148 cell = [[11.0547, 0, 0], [-5.52735, 9.5736510312158, 0], [0, 0, 5.5293]] ========================================= Step Time Energy fmax BFGS: 0 16:05:44 -107.503638 5.6979 BFGS: 1 16:05:44 -108.480215 5.9820 BFGS: 2 16:05:44 -109.441079 6.0845 BFGS: 3 16:05:44 -110.463540 6.2608 BFGS: 4 16:05:44 -111.522891 6.4097 BFGS: 5 16:05:44 -112.636127 6.5756 BFGS: 6 16:05:44 -113.802608 6.7450 BFGS: 7 16:05:44 -115.028538 6.9226 BFGS: 8 16:05:44 -116.318093 7.1076 BFGS: 9 16:05:44 -117.676452 7.3055 BFGS: 10 16:05:44 -119.108583 7.5119 BFGS: 11 16:05:44 -120.616753 7.7197 BFGS: 12 16:05:44 -122.207653 7.9362 BFGS: 13 16:05:44 -123.884818 8.1601 BFGS: 14 16:05:44 -125.653806 8.4019 BFGS: 15 16:05:44 -127.515368 8.6425 BFGS: 16 16:05:44 -129.471580 8.8863 BFGS: 17 16:05:45 -131.524962 9.1312 BFGS: 18 16:05:45 -133.677014 9.3935 BFGS: 19 16:05:45 -135.920084 9.6403 BFGS: 20 16:05:45 -138.252957 9.8918 BFGS: 21 16:05:45 -140.665106 10.1251 BFGS: 22 16:05:45 -143.121526 10.3475 BFGS: 23 16:05:45 -145.605134 10.5584 BFGS: 24 16:05:45 -148.099435 10.7356 BFGS: 25 16:05:45 -150.585522 10.8877 BFGS: 26 16:05:45 -153.043923 11.0234 BFGS: 27 16:05:45 -155.448713 11.1133 BFGS: 28 16:05:45 -157.771148 11.1653 BFGS: 29 16:05:45 -160.084264 11.2039 BFGS: 30 16:05:45 -162.389204 11.2461 BFGS: 31 16:05:45 -164.682874 11.2395 BFGS: 32 16:05:45 -166.963547 11.1688 BFGS: 33 16:05:45 -169.189369 11.0242 BFGS: 34 16:05:45 -171.264105 10.8065 BFGS: 35 16:05:45 -173.170926 10.5362 BFGS: 36 16:05:45 -174.904842 10.1893 BFGS: 37 16:05:45 -176.461847 9.8298 BFGS: 38 16:05:45 -177.849107 9.4464 BFGS: 39 16:05:45 -179.074116 9.0402 BFGS: 40 16:05:45 -180.151033 8.6107 BFGS: 41 16:05:45 -181.096808 8.1721 BFGS: 42 16:05:45 -181.929570 7.7487 BFGS: 43 16:05:45 -182.669244 7.3200 BFGS: 44 16:05:45 -183.331969 6.9090 BFGS: 45 16:05:45 -183.935357 6.5273 BFGS: 46 16:05:45 -184.496233 6.1989 BFGS: 47 16:05:45 -185.029458 5.8749 BFGS: 48 16:05:45 -185.545213 5.5846 BFGS: 49 16:05:45 -186.052992 5.3271 BFGS: 50 16:05:45 -186.559858 5.1002 BFGS: 51 16:05:45 -187.070592 4.9002 BFGS: 52 16:05:45 -187.587813 4.7226 BFGS: 53 16:05:45 -188.111745 4.5612 BFGS: 54 16:05:45 -188.637211 4.4127 BFGS: 55 16:05:45 -189.166570 4.2694 BFGS: 56 16:05:45 -189.700769 4.4203 BFGS: 57 16:05:45 -190.241760 4.6596 BFGS: 58 16:05:45 -190.790547 4.8981 BFGS: 59 16:05:45 -191.349384 5.1424 BFGS: 60 16:05:45 -191.920214 5.3892 BFGS: 61 16:05:45 -192.505642 5.6405 BFGS: 62 16:05:45 -193.108591 5.8947 BFGS: 63 16:05:45 -193.731121 6.1514 BFGS: 64 16:05:45 -194.376571 6.4117 BFGS: 65 16:05:45 -195.049319 6.6727 BFGS: 66 16:05:45 -195.753231 6.9372 BFGS: 67 16:05:45 -196.494167 7.2087 BFGS: 68 16:05:45 -197.278580 7.4838 BFGS: 69 16:05:45 -198.115438 7.7630 BFGS: 70 16:05:45 -199.016810 8.0459 BFGS: 71 16:05:45 -199.998777 8.3335 BFGS: 72 16:05:45 -201.081347 8.6236 BFGS: 73 16:05:45 -202.288241 8.9137 BFGS: 74 16:05:45 -203.648831 9.1953 BFGS: 75 16:05:45 -205.195463 9.4680 BFGS: 76 16:05:45 -206.965797 9.7263 BFGS: 77 16:05:45 -208.992721 9.9594 BFGS: 78 16:05:46 -211.306380 10.1586 BFGS: 79 16:05:46 -213.923794 10.3182 BFGS: 80 16:05:46 -216.858445 10.4299 BFGS: 81 16:05:46 -220.112828 10.4901 BFGS: 82 16:05:46 -223.661412 10.4964 BFGS: 83 16:05:46 -227.462715 10.4470 BFGS: 84 16:05:46 -231.430429 10.3531 BFGS: 85 16:05:46 -235.533564 10.2285 BFGS: 86 16:05:46 -239.682402 10.0785 BFGS: 87 16:05:46 -243.807063 9.9201 BFGS: 88 16:05:46 -247.849564 9.7664 BFGS: 89 16:05:46 -251.784125 10.1706 BFGS: 90 16:05:46 -255.589621 10.8020 BFGS: 91 16:05:46 -259.275298 11.3967 BFGS: 92 16:05:46 -262.853270 11.9315 BFGS: 93 16:05:46 -266.350711 12.4107 BFGS: 94 16:05:46 -269.777372 12.8386 BFGS: 95 16:05:46 -273.135253 13.2125 BFGS: 96 16:05:46 -276.418503 13.5290 BFGS: 97 16:05:46 -279.621340 13.7841 BFGS: 98 16:05:46 -282.713189 13.9683 BFGS: 99 16:05:46 -285.652348 14.0834 BFGS: 100 16:05:46 -288.483910 14.1173 BFGS: 101 16:05:46 -291.260150 14.1048 BFGS: 102 16:05:46 -293.997217 14.0201 BFGS: 103 16:05:46 -296.739463 13.8908 BFGS: 104 16:05:46 -299.498893 13.7141 BFGS: 105 16:05:46 -302.288585 13.4678 BFGS: 106 16:05:46 -305.145462 13.1978 BFGS: 107 16:05:46 -308.050604 12.8438 BFGS: 108 16:05:46 -311.052213 12.5526 BFGS: 109 16:05:46 -314.171466 13.0588 BFGS: 110 16:05:46 -317.425956 13.6466 BFGS: 111 16:05:46 -320.801965 14.2985 BFGS: 112 16:05:46 -324.246281 14.9574 BFGS: 113 16:05:46 -327.654569 15.4932 BFGS: 114 16:05:46 -330.852490 15.7538 BFGS: 115 16:05:46 -333.507772 15.6293 BFGS: 116 16:05:46 -335.667094 15.1588 BFGS: 117 16:05:46 -337.371432 14.3834 BFGS: 118 16:05:47 -338.648840 13.3921 BFGS: 119 16:05:47 -339.573437 12.3401 BFGS: 120 16:05:47 -340.247311 11.2200 BFGS: 121 16:05:47 -340.782062 10.3208 BFGS: 122 16:05:47 -341.245650 9.1434 BFGS: 123 16:05:47 -341.698701 8.5056 BFGS: 124 16:05:47 -342.157462 7.6880 BFGS: 125 16:05:47 -342.647998 7.0196 BFGS: 126 16:05:47 -343.166663 6.3818 BFGS: 127 16:05:47 -343.710801 5.7680 BFGS: 128 16:05:47 -344.272149 5.5494 BFGS: 129 16:05:47 -344.847788 5.8258 BFGS: 130 16:05:47 -345.431863 6.0311 BFGS: 131 16:05:47 -346.018915 6.1690 BFGS: 132 16:05:47 -346.602735 6.2367 BFGS: 133 16:05:47 -347.177085 6.2252 BFGS: 134 16:05:47 -347.732773 6.1440 BFGS: 135 16:05:47 -348.263553 5.9792 BFGS: 136 16:05:47 -348.759542 5.7164 BFGS: 137 16:05:47 -349.209645 5.3368 BFGS: 138 16:05:47 -349.599961 4.8109 BFGS: 139 16:05:47 -349.909293 4.2806 BFGS: 140 16:05:47 -350.085407 5.1574 BFGS: 141 16:05:47 -350.133631 4.7484 BFGS: 142 16:05:47 -350.200113 3.3667 BFGS: 143 16:05:47 -350.218298 2.8548 BFGS: 144 16:05:48 -350.257254 2.5637 BFGS: 145 16:05:48 -350.338452 2.5144 BFGS: 146 16:05:48 -350.542130 2.2979 BFGS: 147 16:05:48 -350.890117 2.0640 BFGS: 148 16:05:48 -351.503442 3.3299 BFGS: 149 16:05:48 -351.948697 2.5214 BFGS: 150 16:05:48 -352.089900 0.8162 BFGS: 151 16:05:48 -352.099679 0.1295 BFGS: 152 16:05:48 -352.100425 0.0285 BFGS: 153 16:05:48 -352.100646 0.0125 BFGS: 154 16:05:48 -352.100651 0.0031 BFGS: 155 16:05:48 -352.100651 0.0001 BFGS: 156 16:05:48 -352.100651 0.0000 BFGS: 157 16:05:48 -352.100651 0.0000 BFGS: 158 16:05:48 -352.100651 0.0000 BFGS: 159 16:05:48 -352.100651 0.0000 Minimization converged after 159 steps. Maximum force component: 8.200764588589172e-10 eV/Angstrom Maximum stress component: 1.4270996707914956e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[1.03926678e-13 5.19882949e-01 7.50000000e-01] [4.80117051e-01 4.80117051e-01 7.50000000e-01] [5.19882949e-01 1.00000000e+00 7.50000000e-01] [6.66666667e-01 8.53216282e-01 8.33333333e-02] [1.46783718e-01 8.13450385e-01 8.33333333e-02] [1.86549615e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 1.86549615e-01 4.16666667e-01] [8.13450385e-01 1.46783718e-01 4.16666667e-01] [8.53216282e-01 6.66666667e-01 4.16666667e-01] [1.00000000e+00 4.80117051e-01 2.50000000e-01] [5.19882949e-01 5.19882949e-01 2.50000000e-01] [4.80117051e-01 1.04425891e-13 2.50000000e-01] [6.66666667e-01 8.13450385e-01 5.83333333e-01] [1.86549615e-01 8.53216282e-01 5.83333333e-01] [1.46783718e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 1.46783718e-01 9.16666667e-01] [8.53216282e-01 1.86549615e-01 9.16666667e-01] [8.13450385e-01 6.66666667e-01 9.16666667e-01]] cellpar = Cell([[7.469380859201441, -9.832850308892467e-14, -2.3049517614691814e-16], [-3.734690429600651, 6.468673574609759, 1.386661000677969e-15], [-1.3436911751337266e-16, 2.7929059877557418e-15, 4.608618466431036]]) forces = [[ 2.95545793e-10 -1.05632463e-10 -8.20076459e-10] [-5.62925003e-11 3.08766396e-10 -8.20076459e-10] [-2.39253293e-10 -2.03133933e-10 -8.20076459e-10] [ 2.95545793e-10 -1.05632463e-10 -8.20076459e-10] [-5.62925003e-11 3.08766396e-10 -8.20076459e-10] [-2.39253293e-10 -2.03133933e-10 -8.20076459e-10] [ 2.95545793e-10 -1.05632463e-10 -8.20076459e-10] [-5.62925003e-11 3.08766396e-10 -8.20076459e-10] [-2.39253293e-10 -2.03133933e-10 -8.20076459e-10] [-2.95545793e-10 1.05632463e-10 8.20076459e-10] [ 5.62925003e-11 -3.08766396e-10 8.20076459e-10] [ 2.39253293e-10 2.03133933e-10 8.20076459e-10] [-2.95545793e-10 1.05632463e-10 8.20076459e-10] [ 5.62925003e-11 -3.08766396e-10 8.20076459e-10] [ 2.39253293e-10 2.03133933e-10 8.20076459e-10] [-2.95545793e-10 1.05632463e-10 8.20076459e-10] [ 5.62925003e-11 -3.08766396e-10 8.20076459e-10] [ 2.39253293e-10 2.03133933e-10 8.20076459e-10]] stress = [-7.91205220e-11 -7.91205220e-11 1.42709967e-10 8.56701148e-26 2.48807441e-26 -1.47310782e-25] energy per atom = -19.561147284747527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR6_148_f, while relaxed is A_hR6_167_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.