element(s): ['Na'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0209', '0.70389836', '1.0667293', '0.90164155', '0.37575238', '0.90703605', '0.87397309'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0.90164155 0.25 0.37575238] [0.90703605 0.25 0.87397309]] spacegroup = 62 cell = [[7.0209, 0, 0], [0, 4.942, 0], [0, 0, 7.4894]] ========================================= Step Time Energy fmax BFGS: 0 17:05:13 -7.025833 0.8784 BFGS: 1 17:05:13 -7.041623 0.8678 BFGS: 2 17:05:13 -7.102583 0.8381 BFGS: 3 17:05:13 -7.160805 0.7978 BFGS: 4 17:05:13 -7.215639 0.7594 BFGS: 5 17:05:13 -7.267591 0.7333 BFGS: 6 17:05:13 -7.317308 0.6973 BFGS: 7 17:05:13 -7.364360 0.6645 BFGS: 8 17:05:13 -7.409173 0.6394 BFGS: 9 17:05:13 -7.451564 0.6136 BFGS: 10 17:05:13 -7.491435 0.5887 BFGS: 11 17:05:13 -7.528747 0.5563 BFGS: 12 17:05:13 -7.563375 0.5251 BFGS: 13 17:05:13 -7.595425 0.4949 BFGS: 14 17:05:13 -7.625006 0.4672 BFGS: 15 17:05:13 -7.652671 0.4446 BFGS: 16 17:05:13 -7.678089 0.4171 BFGS: 17 17:05:13 -7.701449 0.3991 BFGS: 18 17:05:13 -7.722975 0.3730 BFGS: 19 17:05:13 -7.742454 0.3478 BFGS: 20 17:05:13 -7.759972 0.3235 BFGS: 21 17:05:13 -7.775618 0.3000 BFGS: 22 17:05:13 -7.789542 0.2772 BFGS: 23 17:05:13 -7.802014 0.2585 BFGS: 24 17:05:13 -7.813345 0.2505 BFGS: 25 17:05:13 -7.823415 0.2293 BFGS: 26 17:05:13 -7.832009 0.2089 BFGS: 27 17:05:13 -7.839400 0.1983 BFGS: 28 17:05:13 -7.846036 0.1818 BFGS: 29 17:05:13 -7.851411 0.1631 BFGS: 30 17:05:13 -7.855632 0.1450 BFGS: 31 17:05:13 -7.858843 0.1472 BFGS: 32 17:05:13 -7.861237 0.1581 BFGS: 33 17:05:13 -7.863386 0.1674 BFGS: 34 17:05:13 -7.865116 0.1759 BFGS: 35 17:05:13 -7.867097 0.1824 BFGS: 36 17:05:13 -7.869715 0.1888 BFGS: 37 17:05:13 -7.873352 0.1907 BFGS: 38 17:05:13 -7.877428 0.1946 BFGS: 39 17:05:13 -7.882548 0.1976 BFGS: 40 17:05:13 -7.888776 0.2005 BFGS: 41 17:05:13 -7.895962 0.1997 BFGS: 42 17:05:13 -7.904107 0.1961 BFGS: 43 17:05:13 -7.911844 0.1929 BFGS: 44 17:05:13 -7.919434 0.1870 BFGS: 45 17:05:13 -7.926720 0.1833 BFGS: 46 17:05:13 -7.933834 0.1788 BFGS: 47 17:05:13 -7.940760 0.1732 BFGS: 48 17:05:13 -7.947476 0.1664 BFGS: 49 17:05:13 -7.954002 0.1584 BFGS: 50 17:05:13 -7.960447 0.1491 BFGS: 51 17:05:13 -7.966736 0.1376 BFGS: 52 17:05:13 -7.972725 0.1242 BFGS: 53 17:05:13 -7.977866 0.1079 BFGS: 54 17:05:13 -7.982197 0.0980 BFGS: 55 17:05:13 -7.986001 0.0786 BFGS: 56 17:05:13 -7.989449 0.0684 BFGS: 57 17:05:13 -7.993314 0.0600 BFGS: 58 17:05:13 -7.996649 0.0468 BFGS: 59 17:05:13 -7.998825 0.0377 BFGS: 60 17:05:13 -8.000367 0.0390 BFGS: 61 17:05:13 -8.001391 0.0361 BFGS: 62 17:05:13 -8.001784 0.0305 BFGS: 63 17:05:13 -8.001819 0.0289 BFGS: 64 17:05:13 -8.001948 0.0238 BFGS: 65 17:05:13 -8.002126 0.0256 BFGS: 66 17:05:13 -8.002583 0.0297 BFGS: 67 17:05:13 -8.003216 0.0290 BFGS: 68 17:05:13 -8.003789 0.0208 BFGS: 69 17:05:13 -8.004023 0.0205 BFGS: 70 17:05:13 -8.004112 0.0201 BFGS: 71 17:05:13 -8.004220 0.0188 BFGS: 72 17:05:13 -8.004464 0.0187 BFGS: 73 17:05:13 -8.004950 0.0204 BFGS: 74 17:05:13 -8.005708 0.0151 BFGS: 75 17:05:13 -8.006662 0.0109 BFGS: 76 17:05:13 -8.006951 0.0144 BFGS: 77 17:05:13 -8.007067 0.0110 BFGS: 78 17:05:13 -8.007094 0.0107 BFGS: 79 17:05:13 -8.007110 0.0106 BFGS: 80 17:05:13 -8.007157 0.0113 BFGS: 81 17:05:13 -8.007223 0.0127 BFGS: 82 17:05:13 -8.007361 0.0134 BFGS: 83 17:05:13 -8.007571 0.0119 BFGS: 84 17:05:13 -8.007796 0.0075 BFGS: 85 17:05:13 -8.007903 0.0040 BFGS: 86 17:05:13 -8.007922 0.0030 BFGS: 87 17:05:13 -8.007924 0.0031 BFGS: 88 17:05:13 -8.007926 0.0031 BFGS: 89 17:05:13 -8.007930 0.0031 BFGS: 90 17:05:13 -8.007938 0.0029 BFGS: 91 17:05:13 -8.007953 0.0023 BFGS: 92 17:05:13 -8.007968 0.0013 BFGS: 93 17:05:13 -8.007976 0.0009 BFGS: 94 17:05:13 -8.007977 0.0004 BFGS: 95 17:05:13 -8.007977 0.0004 BFGS: 96 17:05:13 -8.007977 0.0004 BFGS: 97 17:05:13 -8.007978 0.0004 BFGS: 98 17:05:13 -8.007978 0.0003 BFGS: 99 17:05:13 -8.007978 0.0002 BFGS: 100 17:05:14 -8.007978 0.0001 BFGS: 101 17:05:14 -8.007978 0.0000 BFGS: 102 17:05:14 -8.007978 0.0000 BFGS: 103 17:05:14 -8.007978 0.0000 BFGS: 104 17:05:14 -8.007978 0.0000 BFGS: 105 17:05:14 -8.007978 0.0000 Minimization converged after 105 steps. Maximum force component: 3.7698022643151586e-09 eV/Angstrom Maximum stress component: 1.586599845542376e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.91666667 0.25 0.375 ] [0.58333333 0.75 0.875 ] [0.08333333 0.75 0.625 ] [0.41666667 0.25 0.125 ] [0.91666667 0.25 0.875 ] [0.58333333 0.75 0.375 ] [0.08333333 0.75 0.125 ] [0.41666667 0.25 0.625 ]] cellpar = Cell([[6.808135725501941, -5.196957932795599e-37, 0.0], [4.348554276136386e-37, 6.456688877401593, 0.0], [0.0, 0.0, 7.8613579725137575]]) forces = [[ 3.68097814e-09 -3.97924174e-32 5.01812413e-10] [-3.68097814e-09 2.80985711e-46 5.01812413e-10] [-3.68097814e-09 2.80985711e-46 -5.01812413e-10] [ 3.68097814e-09 -2.80985711e-46 -5.01812413e-10] [-1.66046609e-09 1.98962087e-32 -3.76980226e-09] [ 1.66046609e-09 1.98962087e-32 -3.76980226e-09] [ 1.66046609e-09 -1.98962087e-32 3.76980226e-09] [-1.66046609e-09 -1.98962087e-32 3.76980226e-09]] stress = [-1.58659985e-10 -8.14379370e-11 -1.43227205e-10 0.00000000e+00 0.00000000e+00 8.76258848e-36] energy per atom = -1.0009972671942045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP8_62_2c, 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.