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 15:13:37 -107.503638 5.697927 BFGS: 1 15:13:37 -108.480215 5.981965 BFGS: 2 15:13:37 -109.441079 6.084520 BFGS: 3 15:13:38 -110.463540 6.260825 BFGS: 4 15:13:38 -111.522891 6.409701 BFGS: 5 15:13:38 -112.636127 6.575602 BFGS: 6 15:13:38 -113.802608 6.744972 BFGS: 7 15:13:38 -115.028538 6.922640 BFGS: 8 15:13:38 -116.318093 7.107583 BFGS: 9 15:13:38 -117.676452 7.305488 BFGS: 10 15:13:38 -119.108583 7.511889 BFGS: 11 15:13:38 -120.616753 7.719691 BFGS: 12 15:13:38 -122.207653 7.936249 BFGS: 13 15:13:38 -123.884818 8.160143 BFGS: 14 15:13:38 -125.653806 8.401861 BFGS: 15 15:13:38 -127.515368 8.642503 BFGS: 16 15:13:38 -129.471580 8.886271 BFGS: 17 15:13:38 -131.524962 9.131224 BFGS: 18 15:13:38 -133.677014 9.393544 BFGS: 19 15:13:38 -135.920084 9.640265 BFGS: 20 15:13:38 -138.252957 9.891818 BFGS: 21 15:13:38 -140.665106 10.125133 BFGS: 22 15:13:38 -143.121526 10.347530 BFGS: 23 15:13:38 -145.605134 10.558357 BFGS: 24 15:13:38 -148.099435 10.735556 BFGS: 25 15:13:38 -150.585522 10.887702 BFGS: 26 15:13:38 -153.043923 11.023420 BFGS: 27 15:13:38 -155.448713 11.113290 BFGS: 28 15:13:38 -157.771148 11.165306 BFGS: 29 15:13:38 -160.084264 11.203930 BFGS: 30 15:13:38 -162.389204 11.246053 BFGS: 31 15:13:38 -164.682874 11.239528 BFGS: 32 15:13:38 -166.963547 11.168835 BFGS: 33 15:13:38 -169.189369 11.024239 BFGS: 34 15:13:38 -171.264105 10.806542 BFGS: 35 15:13:38 -173.170926 10.536169 BFGS: 36 15:13:38 -174.904842 10.189299 BFGS: 37 15:13:38 -176.461847 9.829769 BFGS: 38 15:13:38 -177.849107 9.446362 BFGS: 39 15:13:38 -179.074116 9.040181 BFGS: 40 15:13:38 -180.151033 8.610746 BFGS: 41 15:13:38 -181.096808 8.172115 BFGS: 42 15:13:38 -181.929570 7.748733 BFGS: 43 15:13:38 -182.669244 7.319999 BFGS: 44 15:13:38 -183.331969 6.909004 BFGS: 45 15:13:38 -183.935357 6.527261 BFGS: 46 15:13:38 -184.496233 6.198891 BFGS: 47 15:13:38 -185.029458 5.874892 BFGS: 48 15:13:38 -185.545213 5.584572 BFGS: 49 15:13:38 -186.052992 5.327119 BFGS: 50 15:13:38 -186.559858 5.100183 BFGS: 51 15:13:38 -187.070592 4.900209 BFGS: 52 15:13:38 -187.587813 4.722578 BFGS: 53 15:13:38 -188.111745 4.561156 BFGS: 54 15:13:38 -188.637211 4.412668 BFGS: 55 15:13:38 -189.166570 4.269446 BFGS: 56 15:13:38 -189.700769 4.420339 BFGS: 57 15:13:38 -190.241760 4.659623 BFGS: 58 15:13:38 -190.790547 4.898110 BFGS: 59 15:13:38 -191.349384 5.142396 BFGS: 60 15:13:38 -191.920214 5.389196 BFGS: 61 15:13:38 -192.505642 5.640482 BFGS: 62 15:13:38 -193.108591 5.894651 BFGS: 63 15:13:39 -193.731121 6.151398 BFGS: 64 15:13:39 -194.376571 6.411670 BFGS: 65 15:13:39 -195.049319 6.672679 BFGS: 66 15:13:39 -195.753231 6.937232 BFGS: 67 15:13:39 -196.494167 7.208706 BFGS: 68 15:13:39 -197.278580 7.483845 BFGS: 69 15:13:39 -198.115438 7.762986 BFGS: 70 15:13:39 -199.016810 8.045870 BFGS: 71 15:13:39 -199.998777 8.333514 BFGS: 72 15:13:39 -201.081347 8.623642 BFGS: 73 15:13:39 -202.288241 8.913695 BFGS: 74 15:13:39 -203.648831 9.195310 BFGS: 75 15:13:39 -205.195463 9.468024 BFGS: 76 15:13:39 -206.965797 9.726300 BFGS: 77 15:13:39 -208.992721 9.959447 BFGS: 78 15:13:39 -211.306380 10.158623 BFGS: 79 15:13:39 -213.923794 10.318210 BFGS: 80 15:13:39 -216.858445 10.429924 BFGS: 81 15:13:39 -220.112828 10.490101 BFGS: 82 15:13:39 -223.661412 10.496384 BFGS: 83 15:13:39 -227.462715 10.446993 BFGS: 84 15:13:39 -231.430429 10.353137 BFGS: 85 15:13:39 -235.533564 10.228460 BFGS: 86 15:13:39 -239.682402 10.078451 BFGS: 87 15:13:39 -243.807063 9.920123 BFGS: 88 15:13:39 -247.849564 9.766407 BFGS: 89 15:13:39 -251.784125 10.170602 BFGS: 90 15:13:39 -255.589621 10.801961 BFGS: 91 15:13:39 -259.275298 11.396687 BFGS: 92 15:13:39 -262.853270 11.931477 BFGS: 93 15:13:39 -266.350711 12.410678 BFGS: 94 15:13:39 -269.777372 12.838566 BFGS: 95 15:13:39 -273.135253 13.212517 BFGS: 96 15:13:39 -276.418503 13.529045 BFGS: 97 15:13:39 -279.621340 13.784059 BFGS: 98 15:13:39 -282.713189 13.968349 BFGS: 99 15:13:39 -285.652348 14.083374 BFGS: 100 15:13:39 -288.483910 14.117305 BFGS: 101 15:13:39 -291.260150 14.104760 BFGS: 102 15:13:39 -293.997217 14.020102 BFGS: 103 15:13:39 -296.739463 13.890805 BFGS: 104 15:13:40 -299.498893 13.714118 BFGS: 105 15:13:40 -302.288585 13.467782 BFGS: 106 15:13:40 -305.145462 13.197818 BFGS: 107 15:13:40 -308.050604 12.843752 BFGS: 108 15:13:40 -311.052213 12.552625 BFGS: 109 15:13:40 -314.171466 13.058823 BFGS: 110 15:13:40 -317.425956 13.646575 BFGS: 111 15:13:40 -320.801965 14.298509 BFGS: 112 15:13:40 -324.246281 14.957393 BFGS: 113 15:13:40 -327.654569 15.493229 BFGS: 114 15:13:41 -330.852490 15.753846 BFGS: 115 15:13:41 -333.507772 15.629256 BFGS: 116 15:13:41 -335.667094 15.158798 BFGS: 117 15:13:41 -337.371432 14.383377 BFGS: 118 15:13:41 -338.648840 13.392122 BFGS: 119 15:13:41 -339.573437 12.340120 BFGS: 120 15:13:41 -340.247311 11.220014 BFGS: 121 15:13:41 -340.782062 10.320791 BFGS: 122 15:13:42 -341.245650 9.143417 BFGS: 123 15:13:42 -341.698701 8.505577 BFGS: 124 15:13:42 -342.157462 7.688040 BFGS: 125 15:13:42 -342.647998 7.019638 BFGS: 126 15:13:42 -343.166663 6.381771 BFGS: 127 15:13:42 -343.710801 5.768004 BFGS: 128 15:13:42 -344.272149 5.549404 BFGS: 129 15:13:43 -344.847788 5.825772 BFGS: 130 15:13:43 -345.431863 6.031142 BFGS: 131 15:13:43 -346.018915 6.168995 BFGS: 132 15:13:43 -346.602735 6.236740 BFGS: 133 15:13:43 -347.177085 6.225195 BFGS: 134 15:13:43 -347.732773 6.143976 BFGS: 135 15:13:43 -348.263553 5.979211 BFGS: 136 15:13:43 -348.759542 5.716379 BFGS: 137 15:13:43 -349.209645 5.336754 BFGS: 138 15:13:44 -349.599961 4.810863 BFGS: 139 15:13:44 -349.909293 4.280591 BFGS: 140 15:13:44 -350.085407 5.157443 BFGS: 141 15:13:44 -350.133631 4.748374 BFGS: 142 15:13:44 -350.200113 3.366668 BFGS: 143 15:13:44 -350.218298 2.854810 BFGS: 144 15:13:44 -350.257254 2.563730 BFGS: 145 15:13:44 -350.338452 2.514407 BFGS: 146 15:13:45 -350.542130 2.297926 BFGS: 147 15:13:45 -350.890117 2.064009 BFGS: 148 15:13:45 -351.503442 3.329907 BFGS: 149 15:13:45 -351.948697 2.521410 BFGS: 150 15:13:45 -352.089900 0.816243 BFGS: 151 15:13:45 -352.099679 0.129470 BFGS: 152 15:13:45 -352.100425 0.028521 BFGS: 153 15:13:45 -352.100646 0.012453 BFGS: 154 15:13:45 -352.100651 0.003142 BFGS: 155 15:13:46 -352.100651 0.000136 BFGS: 156 15:13:46 -352.100651 0.000007 BFGS: 157 15:13:46 -352.100651 0.000001 BFGS: 158 15:13:46 -352.100651 0.000000 BFGS: 159 15:13:46 -352.100651 0.000000 Minimization converged after 159 steps. Maximum force component: 8.200742059831764e-10 eV/Angstrom Maximum stress component: 1.4270726991083898e-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 = [[1.04699588e-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 1.04518958e-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([[7.4693808592014435, 1.1106005322151447e-12, -2.3049517614791803e-16], [-3.7346904296016885, 6.468673574609149, 1.3866610006766931e-15], [-1.343691175139312e-16, 2.7929059877549734e-15, 4.608618466431036]]) forces = [[ 2.95591382e-10 -1.05628236e-10 -8.20074206e-10] [-5.63189552e-11 3.08803764e-10 -8.20074206e-10] [-2.39272427e-10 -2.03175528e-10 -8.20074206e-10] [ 2.95591382e-10 -1.05628236e-10 -8.20074206e-10] [-5.63189552e-11 3.08803764e-10 -8.20074206e-10] [-2.39272427e-10 -2.03175528e-10 -8.20074206e-10] [ 2.95591382e-10 -1.05628236e-10 -8.20074206e-10] [-5.63189552e-11 3.08803764e-10 -8.20074206e-10] [-2.39272427e-10 -2.03175528e-10 -8.20074206e-10] [-2.95591382e-10 1.05628236e-10 8.20074206e-10] [ 5.63189552e-11 -3.08803764e-10 8.20074206e-10] [ 2.39272427e-10 2.03175528e-10 8.20074206e-10] [-2.95591382e-10 1.05628236e-10 8.20074206e-10] [ 5.63189552e-11 -3.08803764e-10 8.20074206e-10] [ 2.39272427e-10 2.03175528e-10 8.20074206e-10] [-2.95591382e-10 1.05628236e-10 8.20074206e-10] [ 5.63189552e-11 -3.08803764e-10 8.20074206e-10] [ 2.39272427e-10 2.03175528e-10 8.20074206e-10]] stress = [-7.91271742e-11 -7.91271742e-11 1.42707270e-10 8.56740448e-26 2.48803622e-26 -6.72309712e-26] energy per atom = -19.561147284747538 =============================================== 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.