element(s): ['Bi'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.501', '0.58716633', '0.57660203', '0.79487952', '0.81733111', '0.33572074'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi', 'Bi'] representative atom coordinates = [[0.79487952 0. 0. ] [0. 0.81733111 0.33572074]] spacegroup = 64 cell = [[11.501, 0, 0], [0, 6.753, 0], [0, 0, 6.6315]] ========================================= Step Time Energy fmax BFGS: 0 16:28:24 -131.467091 13.6546 BFGS: 1 16:28:24 -133.514009 13.8342 BFGS: 2 16:28:24 -135.586538 14.0029 BFGS: 3 16:28:24 -137.684717 14.1704 BFGS: 4 16:28:24 -139.808887 14.3378 BFGS: 5 16:28:24 -141.960949 14.5109 BFGS: 6 16:28:24 -144.136738 14.6768 BFGS: 7 16:28:24 -146.339466 14.8372 BFGS: 8 16:28:24 -148.566327 14.9947 BFGS: 9 16:28:24 -150.816908 15.1490 BFGS: 10 16:28:24 -153.090121 15.2997 BFGS: 11 16:28:24 -155.380297 15.4498 BFGS: 12 16:28:24 -157.681200 15.5910 BFGS: 13 16:28:24 -159.996986 15.7314 BFGS: 14 16:28:24 -162.322074 15.8787 BFGS: 15 16:28:24 -164.659204 16.0420 BFGS: 16 16:28:24 -167.006834 16.2127 BFGS: 17 16:28:24 -169.363280 16.3831 BFGS: 18 16:28:24 -171.726696 16.5527 BFGS: 19 16:28:24 -174.095077 16.7215 BFGS: 20 16:28:24 -176.466248 16.8890 BFGS: 21 16:28:24 -178.838104 17.0616 BFGS: 22 16:28:24 -181.208197 17.2249 BFGS: 23 16:28:24 -183.575066 17.3924 BFGS: 24 16:28:24 -185.933828 17.5529 BFGS: 25 16:28:24 -188.283573 17.7062 BFGS: 26 16:28:24 -190.619916 17.8554 BFGS: 27 16:28:24 -192.943135 18.0188 BFGS: 28 16:28:24 -195.241715 18.1672 BFGS: 29 16:28:24 -197.517796 18.3055 BFGS: 30 16:28:24 -199.766652 18.4326 BFGS: 31 16:28:24 -201.988187 18.5470 BFGS: 32 16:28:24 -204.177519 18.6622 BFGS: 33 16:28:24 -206.339738 18.7568 BFGS: 34 16:28:24 -208.458043 18.8411 BFGS: 35 16:28:24 -210.531436 18.9164 BFGS: 36 16:28:24 -212.549721 18.9782 BFGS: 37 16:28:24 -214.399469 19.0259 BFGS: 38 16:28:24 -216.228288 19.0576 BFGS: 39 16:28:24 -218.035767 19.0751 BFGS: 40 16:28:24 -219.823596 19.1102 BFGS: 41 16:28:24 -221.588738 19.0961 BFGS: 42 16:28:24 -223.334452 19.0643 BFGS: 43 16:28:24 -225.060878 19.0136 BFGS: 44 16:28:24 -226.768291 18.9432 BFGS: 45 16:28:24 -228.456880 18.8522 BFGS: 46 16:28:24 -230.127121 18.7482 BFGS: 47 16:28:24 -231.779366 18.6212 BFGS: 48 16:28:24 -233.412445 18.4637 BFGS: 49 16:28:24 -235.026295 18.2823 BFGS: 50 16:28:24 -236.620425 18.0760 BFGS: 51 16:28:24 -238.194927 17.8687 BFGS: 52 16:28:24 -239.745585 17.6171 BFGS: 53 16:28:25 -241.274294 17.3520 BFGS: 54 16:28:25 -242.777805 17.0528 BFGS: 55 16:28:25 -244.256765 16.7117 BFGS: 56 16:28:25 -245.711487 16.3407 BFGS: 57 16:28:25 -247.140505 15.9379 BFGS: 58 16:28:25 -248.540771 15.5020 BFGS: 59 16:28:25 -249.909398 15.0447 BFGS: 60 16:28:25 -251.245084 14.5416 BFGS: 61 16:28:25 -252.544085 14.0198 BFGS: 62 16:28:25 -253.802613 13.4493 BFGS: 63 16:28:25 -255.017551 12.8506 BFGS: 64 16:28:25 -256.185227 12.2139 BFGS: 65 16:28:25 -257.302410 11.5468 BFGS: 66 16:28:25 -258.365705 10.8526 BFGS: 67 16:28:25 -259.372006 10.1369 BFGS: 68 16:28:25 -260.318911 9.4139 BFGS: 69 16:28:25 -261.205806 8.6992 BFGS: 70 16:28:25 -262.033447 7.9745 BFGS: 71 16:28:25 -262.805242 7.2755 BFGS: 72 16:28:25 -263.529316 6.6224 BFGS: 73 16:28:25 -264.218172 6.0694 BFGS: 74 16:28:25 -264.886977 5.5372 BFGS: 75 16:28:25 -265.552296 5.0608 BFGS: 76 16:28:25 -266.220064 4.6157 BFGS: 77 16:28:25 -266.859471 4.0339 BFGS: 78 16:28:25 -267.376275 3.0718 BFGS: 79 16:28:25 -268.141403 2.9364 BFGS: 80 16:28:25 -269.230175 3.5262 BFGS: 81 16:28:25 -270.304009 3.8918 BFGS: 82 16:28:25 -271.405869 4.2078 BFGS: 83 16:28:25 -272.479135 4.4223 BFGS: 84 16:28:25 -273.495657 4.4874 BFGS: 85 16:28:25 -274.422189 4.4229 BFGS: 86 16:28:25 -275.216012 4.1728 BFGS: 87 16:28:25 -275.857537 3.7933 BFGS: 88 16:28:25 -276.318815 3.2427 BFGS: 89 16:28:25 -276.603330 2.5466 BFGS: 90 16:28:25 -276.744221 1.8719 BFGS: 91 16:28:25 -276.817514 1.2679 BFGS: 92 16:28:25 -276.907634 0.7364 BFGS: 93 16:28:25 -276.992567 0.5186 BFGS: 94 16:28:25 -277.034129 0.0968 BFGS: 95 16:28:25 -277.035362 0.0332 BFGS: 96 16:28:25 -277.035508 0.0039 BFGS: 97 16:28:25 -277.035509 0.0019 BFGS: 98 16:28:25 -277.035509 0.0013 BFGS: 99 16:28:25 -277.035509 0.0005 BFGS: 100 16:28:25 -277.035509 0.0001 BFGS: 101 16:28:25 -277.035509 0.0000 BFGS: 102 16:28:25 -277.035509 0.0000 BFGS: 103 16:28:25 -277.035509 0.0000 BFGS: 104 16:28:25 -277.035509 0.0000 BFGS: 105 16:28:25 -277.035509 0.0000 BFGS: 106 16:28:25 -277.035509 0.0000 Minimization converged after 106 steps. Maximum force component: 1.2934709275185685e-09 eV/Angstrom Maximum stress component: 2.961816929300855e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[7.50000000e-01 5.71236161e-33 3.52266389e-35] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 3.24590959e-35] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 0.00000000e+00 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 1.91828846e-33 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [8.49029184e-37 2.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[8.141549049466681, 1.0191236610274416e-35, 0.0], [4.069527299497349e-36, 5.756944542378788, 0.0], [0.0, 0.0, 5.7569445423659635]]) forces = [[ 4.85888931e-10 1.13535712e-30 -3.81409033e-31] [-4.85888931e-10 -1.13535712e-30 0.00000000e+00] [ 4.85888931e-10 1.13535712e-30 0.00000000e+00] [-4.85888931e-10 -1.13535712e-30 0.00000000e+00] [-4.85888931e-10 -5.67678560e-31 3.54799100e-31] [ 4.85888931e-10 6.08214608e-46 0.00000000e+00] [-4.85888931e-10 -1.13535712e-30 0.00000000e+00] [ 4.85888931e-10 6.08214608e-46 0.00000000e+00] [ 4.01409360e-31 2.56590617e-10 -1.29347093e-09] [-4.01409360e-31 -2.56590617e-10 -1.29347093e-09] [ 1.81381376e-46 2.56590617e-10 1.29347093e-09] [-1.81381376e-46 -2.56590617e-10 1.29347093e-09] [ 5.01761699e-31 2.56590617e-10 -1.29347093e-09] [-4.01409360e-31 -2.56590617e-10 -1.29347093e-09] [ 1.81381376e-46 2.56590617e-10 1.29347093e-09] [-1.81381376e-46 -2.56590617e-10 1.29347093e-09]] stress = [1.66181424e-10 2.96181693e-10 2.66378862e-10 0.00000000e+00 0.00000000e+00 1.05191673e-33] energy per atom = -17.31471931357027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.