element(s): ['Bi'] AFLOW prototype label: A_mP8_14_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9792', '0.72983117', '0.72376158', '133.9089', '0.26380804', '0.95679602', '0.97720946', '0.76558731', '0.96442413', '0.55862358'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi', 'Bi'] representative atom coordinates = [[0.73619196 0.95679602 0.02279054] [0.23441269 0.96442413 0.44137642]] spacegroup = 14 cell = [[8.9792, 0, 0], [0, 6.5533, 0], [-4.5070071339015, 0, 4.6820175282629]] ========================================= Step Time Energy fmax BFGS: 0 16:26:27 -59.996488 11.6122 BFGS: 1 16:26:27 -61.723240 11.8389 BFGS: 2 16:26:27 -63.476762 12.0444 BFGS: 3 16:26:27 -65.258673 12.2326 BFGS: 4 16:26:27 -67.067546 12.4049 BFGS: 5 16:26:27 -68.901826 12.5524 BFGS: 6 16:26:27 -70.760129 12.6736 BFGS: 7 16:26:27 -72.642063 12.7589 BFGS: 8 16:26:27 -74.528157 12.8001 BFGS: 9 16:26:27 -76.408147 12.8273 BFGS: 10 16:26:27 -78.266359 12.8634 BFGS: 11 16:26:27 -80.018516 12.8917 BFGS: 12 16:26:27 -81.834099 12.7832 BFGS: 13 16:26:27 -83.666831 12.6531 BFGS: 14 16:26:27 -85.470599 12.3904 BFGS: 15 16:26:28 -87.217443 12.0829 BFGS: 16 16:26:28 -88.909828 11.6706 BFGS: 17 16:26:28 -90.526685 11.2266 BFGS: 18 16:26:28 -92.083825 10.6867 BFGS: 19 16:26:28 -93.582179 10.0740 BFGS: 20 16:26:28 -95.041443 9.3631 BFGS: 21 16:26:28 -96.482719 8.6269 BFGS: 22 16:26:28 -97.847357 7.6536 BFGS: 23 16:26:28 -99.388989 6.8842 BFGS: 24 16:26:28 -101.003239 6.0063 BFGS: 25 16:26:28 -102.660914 5.0072 BFGS: 26 16:26:28 -104.340111 4.7987 BFGS: 27 16:26:28 -105.977730 5.2135 BFGS: 28 16:26:28 -107.552504 5.5991 BFGS: 29 16:26:28 -109.036694 6.0021 BFGS: 30 16:26:28 -110.429128 6.3610 BFGS: 31 16:26:28 -111.732424 6.6809 BFGS: 32 16:26:28 -112.958376 6.9591 BFGS: 33 16:26:28 -114.114345 8.2871 BFGS: 34 16:26:28 -115.206863 9.8754 BFGS: 35 16:26:28 -116.221343 11.6001 BFGS: 36 16:26:28 -117.140606 13.2959 BFGS: 37 16:26:28 -117.925036 14.8962 BFGS: 38 16:26:28 -118.586093 16.4461 BFGS: 39 16:26:28 -119.140658 17.3152 BFGS: 40 16:26:28 -119.920949 19.1701 BFGS: 41 16:26:28 -121.687212 15.9521 BFGS: 42 16:26:28 -123.160687 12.4536 BFGS: 43 16:26:28 -124.499121 9.2242 BFGS: 44 16:26:28 -125.641917 6.0815 BFGS: 45 16:26:28 -126.452485 3.8666 BFGS: 46 16:26:28 -127.094519 2.0675 BFGS: 47 16:26:28 -127.611070 2.9870 BFGS: 48 16:26:28 -128.052537 4.4210 BFGS: 49 16:26:28 -128.435617 5.5234 BFGS: 50 16:26:28 -128.778678 6.3021 BFGS: 51 16:26:28 -129.101605 6.7822 BFGS: 52 16:26:28 -129.434250 7.1070 BFGS: 53 16:26:28 -129.806970 8.0760 BFGS: 54 16:26:28 -130.242318 9.0019 BFGS: 55 16:26:28 -130.751625 9.8912 BFGS: 56 16:26:28 -131.338259 10.7297 BFGS: 57 16:26:28 -132.002725 11.5089 BFGS: 58 16:26:28 -132.721383 12.0958 BFGS: 59 16:26:28 -133.463391 12.3783 BFGS: 60 16:26:28 -134.357702 12.1184 BFGS: 61 16:26:28 -135.183093 11.3003 BFGS: 62 16:26:28 -135.835881 10.3390 BFGS: 63 16:26:28 -136.393755 9.3016 BFGS: 64 16:26:28 -136.877414 8.1881 BFGS: 65 16:26:28 -137.298380 7.0048 BFGS: 66 16:26:28 -137.661785 5.7188 BFGS: 67 16:26:28 -137.968889 4.3383 BFGS: 68 16:26:28 -138.215263 2.9250 BFGS: 69 16:26:28 -138.395584 2.6577 BFGS: 70 16:26:28 -138.501238 2.0761 BFGS: 71 16:26:28 -138.530577 1.2699 BFGS: 72 16:26:28 -138.544757 0.6623 BFGS: 73 16:26:28 -138.551441 0.2705 BFGS: 74 16:26:28 -138.553352 0.1067 BFGS: 75 16:26:28 -138.553772 0.0325 BFGS: 76 16:26:28 -138.553828 0.0059 BFGS: 77 16:26:28 -138.553831 0.0034 BFGS: 78 16:26:28 -138.553832 0.0019 BFGS: 79 16:26:29 -138.553832 0.0011 BFGS: 80 16:26:29 -138.553832 0.0010 BFGS: 81 16:26:29 -138.553832 0.0006 BFGS: 82 16:26:29 -138.553832 0.0002 BFGS: 83 16:26:29 -138.553832 0.0000 BFGS: 84 16:26:29 -138.553832 0.0000 BFGS: 85 16:26:29 -138.553832 0.0000 BFGS: 86 16:26:29 -138.553832 0.0000 BFGS: 87 16:26:29 -138.553832 0.0000 BFGS: 88 16:26:29 -138.553832 0.0000 BFGS: 89 16:26:29 -138.553832 0.0000 BFGS: 90 16:26:29 -138.553832 0.0000 Minimization converged after 90 steps. Maximum force component: 5.6172906088712465e-09 eV/Angstrom Maximum stress component: 1.2926518500976336e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[0.625 0.91666667 0.875 ] [0.375 0.41666667 0.625 ] [0.375 0.08333333 0.125 ] [0.625 0.58333333 0.375 ] [0.125 0.91666667 0.375 ] [0.875 0.41666667 0.125 ] [0.875 0.08333333 0.625 ] [0.125 0.58333333 0.875 ]] cellpar = Cell([[7.38332121620587, -4.110485726505633e-18, 0.8584114614482345], [-7.142953200203192e-18, 4.986204901552462, -2.825896560804962e-17], [-3.3739348735619705, -1.9538002156514636e-17, 3.2737155432898297]]) forces = [[ 5.61729061e-09 -3.55724762e-10 -9.30234389e-10] [-5.61729061e-09 -3.55724762e-10 9.30234389e-10] [-5.61729061e-09 3.55724762e-10 9.30234389e-10] [ 5.61729061e-09 3.55724762e-10 -9.30234389e-10] [-2.35104062e-11 3.62299419e-09 -1.53282092e-09] [ 2.35104062e-11 3.62299419e-09 1.53282092e-09] [ 2.35104062e-11 -3.62299419e-09 1.53282092e-09] [-2.35104062e-11 -3.62299419e-09 -1.53282092e-09]] stress = [ 1.18496618e-10 -1.29265185e-10 -9.88837549e-11 1.61253881e-28 8.84976953e-11 2.44539942e-28] energy per atom = -17.31922901484181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP8_14_2e, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.