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 15:33:38 -59.996488 11.612230 BFGS: 1 15:33:38 -61.723240 11.838932 BFGS: 2 15:33:39 -63.476762 12.044427 BFGS: 3 15:33:39 -65.258673 12.232554 BFGS: 4 15:33:39 -67.067546 12.404943 BFGS: 5 15:33:39 -68.901826 12.552442 BFGS: 6 15:33:39 -70.760129 12.673635 BFGS: 7 15:33:39 -72.642063 12.758859 BFGS: 8 15:33:39 -74.528157 12.800131 BFGS: 9 15:33:39 -76.408147 12.827273 BFGS: 10 15:33:39 -78.266359 12.863399 BFGS: 11 15:33:39 -80.018516 12.891742 BFGS: 12 15:33:39 -81.834099 12.783213 BFGS: 13 15:33:39 -83.666831 12.653107 BFGS: 14 15:33:39 -85.470599 12.390387 BFGS: 15 15:33:39 -87.217443 12.082861 BFGS: 16 15:33:39 -88.909828 11.670582 BFGS: 17 15:33:39 -90.526685 11.226619 BFGS: 18 15:33:39 -92.083825 10.686672 BFGS: 19 15:33:39 -93.582179 10.074012 BFGS: 20 15:33:39 -95.041443 9.363095 BFGS: 21 15:33:39 -96.482719 8.626910 BFGS: 22 15:33:39 -97.847357 7.653597 BFGS: 23 15:33:39 -99.388989 6.884200 BFGS: 24 15:33:39 -101.003239 6.006254 BFGS: 25 15:33:39 -102.660914 5.007225 BFGS: 26 15:33:39 -104.340111 4.798663 BFGS: 27 15:33:39 -105.977730 5.213482 BFGS: 28 15:33:39 -107.552504 5.599103 BFGS: 29 15:33:39 -109.036694 6.002071 BFGS: 30 15:33:39 -110.429128 6.360988 BFGS: 31 15:33:39 -111.732424 6.680947 BFGS: 32 15:33:39 -112.958376 6.959060 BFGS: 33 15:33:39 -114.114345 8.287078 BFGS: 34 15:33:39 -115.206863 9.875393 BFGS: 35 15:33:39 -116.221343 11.600148 BFGS: 36 15:33:40 -117.140606 13.295947 BFGS: 37 15:33:40 -117.925036 14.896238 BFGS: 38 15:33:40 -118.586093 16.446072 BFGS: 39 15:33:40 -119.140658 17.315192 BFGS: 40 15:33:40 -119.920949 19.170108 BFGS: 41 15:33:40 -121.687212 15.952113 BFGS: 42 15:33:40 -123.160687 12.453569 BFGS: 43 15:33:40 -124.499121 9.224214 BFGS: 44 15:33:40 -125.641917 6.081547 BFGS: 45 15:33:40 -126.452485 3.866572 BFGS: 46 15:33:40 -127.094519 2.067501 BFGS: 47 15:33:40 -127.611070 2.986990 BFGS: 48 15:33:40 -128.052537 4.420978 BFGS: 49 15:33:40 -128.435617 5.523414 BFGS: 50 15:33:40 -128.778678 6.302061 BFGS: 51 15:33:40 -129.101605 6.782152 BFGS: 52 15:33:40 -129.434250 7.106983 BFGS: 53 15:33:40 -129.806970 8.075979 BFGS: 54 15:33:40 -130.242318 9.001934 BFGS: 55 15:33:40 -130.751625 9.891238 BFGS: 56 15:33:40 -131.338259 10.729729 BFGS: 57 15:33:40 -132.002725 11.508863 BFGS: 58 15:33:40 -132.721383 12.095759 BFGS: 59 15:33:40 -133.463391 12.378311 BFGS: 60 15:33:40 -134.357702 12.118350 BFGS: 61 15:33:40 -135.183093 11.300290 BFGS: 62 15:33:41 -135.835881 10.338995 BFGS: 63 15:33:41 -136.393755 9.301593 BFGS: 64 15:33:41 -136.877414 8.188110 BFGS: 65 15:33:41 -137.298380 7.004763 BFGS: 66 15:33:41 -137.661785 5.718771 BFGS: 67 15:33:41 -137.968889 4.338291 BFGS: 68 15:33:41 -138.215263 2.924965 BFGS: 69 15:33:41 -138.395584 2.657733 BFGS: 70 15:33:41 -138.501238 2.076101 BFGS: 71 15:33:41 -138.530577 1.269879 BFGS: 72 15:33:41 -138.544757 0.662255 BFGS: 73 15:33:41 -138.551441 0.270506 BFGS: 74 15:33:41 -138.553352 0.106705 BFGS: 75 15:33:41 -138.553772 0.032522 BFGS: 76 15:33:41 -138.553828 0.005939 BFGS: 77 15:33:41 -138.553831 0.003438 BFGS: 78 15:33:41 -138.553832 0.001896 BFGS: 79 15:33:41 -138.553832 0.001128 BFGS: 80 15:33:41 -138.553832 0.001037 BFGS: 81 15:33:41 -138.553832 0.000629 BFGS: 82 15:33:41 -138.553832 0.000207 BFGS: 83 15:33:41 -138.553832 0.000035 BFGS: 84 15:33:41 -138.553832 0.000010 BFGS: 85 15:33:41 -138.553832 0.000002 BFGS: 86 15:33:41 -138.553832 0.000000 BFGS: 87 15:33:41 -138.553832 0.000000 BFGS: 88 15:33:41 -138.553832 0.000000 BFGS: 89 15:33:41 -138.553832 0.000000 BFGS: 90 15:33:42 -138.553832 0.000000 Minimization converged after 90 steps. Maximum force component: 5.617364972441564e-09 eV/Angstrom Maximum stress component: 1.292649349339562e-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([[7.383321216205869, 1.4832780476474525e-18, 0.8584114614482513], [-2.557934232526755e-18, 4.986204901552461, -7.132279108464103e-18], [-3.373934873561978, -5.092373025274688e-18, 3.2737155432898244]]) forces = [[ 5.61736497e-09 -3.55712165e-10 -9.30264283e-10] [-5.61736497e-09 -3.55712165e-10 9.30264283e-10] [-5.61736497e-09 3.55712165e-10 9.30264283e-10] [ 5.61736497e-09 3.55712165e-10 -9.30264283e-10] [-2.35650521e-11 3.62300589e-09 -1.53286904e-09] [ 2.35650521e-11 3.62300589e-09 1.53286904e-09] [ 2.35650521e-11 -3.62300589e-09 1.53286904e-09] [-2.35650521e-11 -3.62300589e-09 -1.53286904e-09]] stress = [ 1.18501238e-10 -1.29264935e-10 -9.88750779e-11 5.77458723e-29 8.84973819e-11 8.75735316e-29] energy per atom = -17.3192290148418 =============================================== 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.