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 19:29:49 -59.996488 11.612230 BFGS: 1 19:29:50 -61.723240 11.838932 BFGS: 2 19:29:50 -63.476762 12.044427 BFGS: 3 19:29:50 -65.258673 12.232554 BFGS: 4 19:29:50 -67.067546 12.404943 BFGS: 5 19:29:50 -68.901826 12.552442 BFGS: 6 19:29:50 -70.760129 12.673635 BFGS: 7 19:29:51 -72.642063 12.758859 BFGS: 8 19:29:51 -74.528157 12.800131 BFGS: 9 19:29:51 -76.408147 12.827273 BFGS: 10 19:29:51 -78.266359 12.863399 BFGS: 11 19:29:51 -80.018516 12.891742 BFGS: 12 19:29:51 -81.834099 12.783213 BFGS: 13 19:29:52 -83.666831 12.653107 BFGS: 14 19:29:52 -85.470599 12.390387 BFGS: 15 19:29:52 -87.217443 12.082861 BFGS: 16 19:29:52 -88.909828 11.670582 BFGS: 17 19:29:52 -90.526685 11.226619 BFGS: 18 19:29:52 -92.083825 10.686672 BFGS: 19 19:29:53 -93.582179 10.074012 BFGS: 20 19:29:53 -95.041443 9.363095 BFGS: 21 19:29:53 -96.482719 8.626910 BFGS: 22 19:29:53 -97.847357 7.653597 BFGS: 23 19:29:53 -99.388989 6.884200 BFGS: 24 19:29:54 -101.003239 6.006254 BFGS: 25 19:29:54 -102.660914 5.007225 BFGS: 26 19:29:54 -104.340111 4.798663 BFGS: 27 19:29:54 -105.977730 5.213482 BFGS: 28 19:29:54 -107.552504 5.599103 BFGS: 29 19:29:55 -109.036694 6.002071 BFGS: 30 19:29:55 -110.429128 6.360988 BFGS: 31 19:29:55 -111.732424 6.680947 BFGS: 32 19:29:55 -112.958376 6.959060 BFGS: 33 19:29:55 -114.114345 8.287078 BFGS: 34 19:29:56 -115.206863 9.875393 BFGS: 35 19:29:56 -116.221343 11.600148 BFGS: 36 19:29:56 -117.140606 13.295947 BFGS: 37 19:29:56 -117.925036 14.896238 BFGS: 38 19:29:56 -118.586093 16.446072 BFGS: 39 19:29:57 -119.140658 17.315192 BFGS: 40 19:29:57 -119.920949 19.170108 BFGS: 41 19:29:57 -121.687212 15.952113 BFGS: 42 19:29:57 -123.160687 12.453569 BFGS: 43 19:29:58 -124.499121 9.224214 BFGS: 44 19:29:58 -125.641917 6.081547 BFGS: 45 19:29:58 -126.452485 3.866572 BFGS: 46 19:29:58 -127.094519 2.067501 BFGS: 47 19:29:59 -127.611070 2.986990 BFGS: 48 19:29:59 -128.052537 4.420978 BFGS: 49 19:29:59 -128.435617 5.523414 BFGS: 50 19:29:59 -128.778678 6.302061 BFGS: 51 19:29:59 -129.101605 6.782152 BFGS: 52 19:30:00 -129.434250 7.106983 BFGS: 53 19:30:00 -129.806970 8.075979 BFGS: 54 19:30:00 -130.242318 9.001934 BFGS: 55 19:30:00 -130.751625 9.891238 BFGS: 56 19:30:01 -131.338259 10.729729 BFGS: 57 19:30:01 -132.002725 11.508863 BFGS: 58 19:30:01 -132.721383 12.095759 BFGS: 59 19:30:01 -133.463391 12.378311 BFGS: 60 19:30:01 -134.357702 12.118350 BFGS: 61 19:30:02 -135.183093 11.300290 BFGS: 62 19:30:02 -135.835881 10.338995 BFGS: 63 19:30:02 -136.393755 9.301593 BFGS: 64 19:30:02 -136.877414 8.188110 BFGS: 65 19:30:02 -137.298380 7.004763 BFGS: 66 19:30:03 -137.661785 5.718771 BFGS: 67 19:30:03 -137.968889 4.338291 BFGS: 68 19:30:03 -138.215263 2.924965 BFGS: 69 19:30:03 -138.395584 2.657733 BFGS: 70 19:30:04 -138.501238 2.076101 BFGS: 71 19:30:04 -138.530577 1.269879 BFGS: 72 19:30:04 -138.544757 0.662255 BFGS: 73 19:30:04 -138.551441 0.270506 BFGS: 74 19:30:05 -138.553352 0.106705 BFGS: 75 19:30:05 -138.553772 0.032522 BFGS: 76 19:30:05 -138.553828 0.005939 BFGS: 77 19:30:05 -138.553831 0.003438 BFGS: 78 19:30:06 -138.553832 0.001896 BFGS: 79 19:30:06 -138.553832 0.001128 BFGS: 80 19:30:06 -138.553832 0.001037 BFGS: 81 19:30:07 -138.553832 0.000629 BFGS: 82 19:30:07 -138.553832 0.000207 BFGS: 83 19:30:07 -138.553832 0.000035 BFGS: 84 19:30:07 -138.553832 0.000010 BFGS: 85 19:30:08 -138.553832 0.000002 BFGS: 86 19:30:08 -138.553832 0.000000 BFGS: 87 19:30:08 -138.553832 0.000000 BFGS: 88 19:30:08 -138.553832 0.000000 BFGS: 89 19:30:09 -138.553832 0.000000 BFGS: 90 19:30:09 -138.553832 0.000000 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.