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 15:38:04 -131.467091 13.654635 BFGS: 1 15:38:04 -133.514009 13.834226 BFGS: 2 15:38:05 -135.586538 14.002892 BFGS: 3 15:38:05 -137.684717 14.170433 BFGS: 4 15:38:05 -139.808887 14.337768 BFGS: 5 15:38:05 -141.960949 14.510879 BFGS: 6 15:38:05 -144.136738 14.676790 BFGS: 7 15:38:05 -146.339466 14.837159 BFGS: 8 15:38:05 -148.566327 14.994707 BFGS: 9 15:38:05 -150.816908 15.149046 BFGS: 10 15:38:05 -153.090121 15.299729 BFGS: 11 15:38:05 -155.380297 15.449774 BFGS: 12 15:38:05 -157.681200 15.590991 BFGS: 13 15:38:05 -159.996986 15.731449 BFGS: 14 15:38:05 -162.322074 15.878747 BFGS: 15 15:38:05 -164.659204 16.041952 BFGS: 16 15:38:05 -167.006834 16.212728 BFGS: 17 15:38:05 -169.363280 16.383056 BFGS: 18 15:38:05 -171.726696 16.552733 BFGS: 19 15:38:05 -174.095077 16.721486 BFGS: 20 15:38:05 -176.466248 16.888967 BFGS: 21 15:38:05 -178.838104 17.061584 BFGS: 22 15:38:05 -181.208197 17.224877 BFGS: 23 15:38:05 -183.575066 17.392381 BFGS: 24 15:38:05 -185.933828 17.552887 BFGS: 25 15:38:05 -188.283573 17.706178 BFGS: 26 15:38:05 -190.619916 17.855427 BFGS: 27 15:38:05 -192.943135 18.018831 BFGS: 28 15:38:05 -195.241715 18.167247 BFGS: 29 15:38:05 -197.517796 18.305508 BFGS: 30 15:38:05 -199.766652 18.432573 BFGS: 31 15:38:05 -201.988187 18.547040 BFGS: 32 15:38:05 -204.177519 18.662245 BFGS: 33 15:38:05 -206.339738 18.756785 BFGS: 34 15:38:05 -208.458043 18.841118 BFGS: 35 15:38:05 -210.531436 18.916379 BFGS: 36 15:38:05 -212.549721 18.978224 BFGS: 37 15:38:05 -214.399469 19.025875 BFGS: 38 15:38:05 -216.228288 19.057596 BFGS: 39 15:38:05 -218.035767 19.075098 BFGS: 40 15:38:05 -219.823596 19.110154 BFGS: 41 15:38:05 -221.588738 19.096135 BFGS: 42 15:38:05 -223.334452 19.064294 BFGS: 43 15:38:05 -225.060878 19.013639 BFGS: 44 15:38:05 -226.768291 18.943226 BFGS: 45 15:38:05 -228.456880 18.852175 BFGS: 46 15:38:05 -230.127121 18.748244 BFGS: 47 15:38:05 -231.779366 18.621161 BFGS: 48 15:38:05 -233.412445 18.463733 BFGS: 49 15:38:05 -235.026295 18.282264 BFGS: 50 15:38:05 -236.620425 18.075959 BFGS: 51 15:38:05 -238.194927 17.868712 BFGS: 52 15:38:05 -239.745585 17.617123 BFGS: 53 15:38:05 -241.274294 17.352036 BFGS: 54 15:38:05 -242.777805 17.052825 BFGS: 55 15:38:05 -244.256765 16.711701 BFGS: 56 15:38:05 -245.711487 16.340681 BFGS: 57 15:38:05 -247.140505 15.937872 BFGS: 58 15:38:05 -248.540771 15.502023 BFGS: 59 15:38:05 -249.909398 15.044675 BFGS: 60 15:38:05 -251.245084 14.541556 BFGS: 61 15:38:05 -252.544085 14.019844 BFGS: 62 15:38:05 -253.802613 13.449258 BFGS: 63 15:38:05 -255.017551 12.850605 BFGS: 64 15:38:05 -256.185227 12.213950 BFGS: 65 15:38:05 -257.302410 11.546781 BFGS: 66 15:38:05 -258.365705 10.852644 BFGS: 67 15:38:05 -259.372006 10.136882 BFGS: 68 15:38:05 -260.318911 9.413917 BFGS: 69 15:38:05 -261.205806 8.699194 BFGS: 70 15:38:05 -262.033447 7.974478 BFGS: 71 15:38:06 -262.805242 7.275532 BFGS: 72 15:38:06 -263.529316 6.622404 BFGS: 73 15:38:06 -264.218172 6.069450 BFGS: 74 15:38:06 -264.886977 5.537180 BFGS: 75 15:38:06 -265.552296 5.060794 BFGS: 76 15:38:06 -266.220064 4.615675 BFGS: 77 15:38:06 -266.859471 4.033931 BFGS: 78 15:38:06 -267.376275 3.071800 BFGS: 79 15:38:06 -268.141403 2.936365 BFGS: 80 15:38:06 -269.230175 3.526208 BFGS: 81 15:38:06 -270.304009 3.891814 BFGS: 82 15:38:06 -271.405869 4.207818 BFGS: 83 15:38:06 -272.479135 4.422307 BFGS: 84 15:38:06 -273.495657 4.487415 BFGS: 85 15:38:06 -274.422189 4.422877 BFGS: 86 15:38:06 -275.216012 4.172766 BFGS: 87 15:38:06 -275.857537 3.793332 BFGS: 88 15:38:06 -276.318815 3.242710 BFGS: 89 15:38:06 -276.603330 2.546571 BFGS: 90 15:38:06 -276.744221 1.871913 BFGS: 91 15:38:06 -276.817514 1.267893 BFGS: 92 15:38:06 -276.907634 0.736397 BFGS: 93 15:38:06 -276.992567 0.518595 BFGS: 94 15:38:06 -277.034129 0.096817 BFGS: 95 15:38:06 -277.035362 0.033182 BFGS: 96 15:38:06 -277.035508 0.003914 BFGS: 97 15:38:06 -277.035509 0.001907 BFGS: 98 15:38:06 -277.035509 0.001259 BFGS: 99 15:38:06 -277.035509 0.000486 BFGS: 100 15:38:06 -277.035509 0.000134 BFGS: 101 15:38:06 -277.035509 0.000043 BFGS: 102 15:38:06 -277.035509 0.000014 BFGS: 103 15:38:06 -277.035509 0.000002 BFGS: 104 15:38:06 -277.035509 0.000001 BFGS: 105 15:38:06 -277.035509 0.000000 BFGS: 106 15:38:06 -277.035509 0.000000 Minimization converged after 106 steps. Maximum force component: 1.2934821293209258e-09 eV/Angstrom Maximum stress component: 2.9618090222175324e-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 4.13774011e-35 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.34171332e-36 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 5.91567532e-36] [2.50000000e-01 1.22133863e-35 5.00000000e-01] [1.00000000e+00 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 2.50000000e-01] [1.00000000e+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, 1.1974422695584132e-35, 0.0], [-3.341218952467045e-36, 5.756944542378788, 0.0], [0.0, 0.0, 5.7569445423659635]]) forces = [[ 4.85884835e-10 7.14629410e-46 -4.54142848e-30] [-4.85884835e-10 -7.14629410e-46 2.27071424e-30] [ 4.85884835e-10 7.14629410e-46 -4.54142848e-30] [-4.85884835e-10 -7.14629410e-46 0.00000000e+00] [-4.85884835e-10 -7.14629410e-46 0.00000000e+00] [ 4.85884835e-10 7.14629410e-46 2.27071424e-30] [-4.85884835e-10 -7.14629410e-46 0.00000000e+00] [ 4.85884835e-10 7.14629410e-46 4.54142848e-30] [-1.48925122e-46 2.56599068e-10 -1.29348213e-09] [ 1.48925122e-46 -2.56599068e-10 -1.29348213e-09] [-1.48925122e-46 2.56599068e-10 1.29348213e-09] [ 1.48925122e-46 -2.56599068e-10 1.29348213e-09] [-1.48925122e-46 2.56599068e-10 -1.29348213e-09] [ 1.48925122e-46 -2.56599068e-10 -1.29348213e-09] [-1.48925122e-46 2.56599068e-10 1.29348213e-09] [ 1.48925122e-46 -2.56599068e-10 1.29348213e-09]] stress = [1.66181479e-10 2.96180902e-10 2.66379307e-10 0.00000000e+00 0.00000000e+00 2.10383346e-33] energy per atom = -17.314719313570265 =============================================== 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.