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_1959MedCutoff_Na__MO_636041334617_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 -8.153822 0.7361 BFGS: 1 17:05:13 -8.163567 0.7290 BFGS: 2 17:05:13 -8.208335 0.6963 BFGS: 3 17:05:13 -8.250653 0.6668 BFGS: 4 17:05:13 -8.290715 0.6365 BFGS: 5 17:05:13 -8.328526 0.6094 BFGS: 6 17:05:13 -8.364228 0.5808 BFGS: 7 17:05:13 -8.397838 0.5528 BFGS: 8 17:05:13 -8.429369 0.5264 BFGS: 9 17:05:13 -8.459009 0.5007 BFGS: 10 17:05:13 -8.486738 0.4748 BFGS: 11 17:05:13 -8.512594 0.4500 BFGS: 12 17:05:13 -8.536649 0.4255 BFGS: 13 17:05:13 -8.558974 0.4020 BFGS: 14 17:05:13 -8.579598 0.3786 BFGS: 15 17:05:13 -8.598577 0.3558 BFGS: 16 17:05:13 -8.616004 0.3347 BFGS: 17 17:05:13 -8.632030 0.3152 BFGS: 18 17:05:13 -8.646692 0.2959 BFGS: 19 17:05:13 -8.660037 0.2765 BFGS: 20 17:05:13 -8.672054 0.2573 BFGS: 21 17:05:13 -8.682810 0.2390 BFGS: 22 17:05:13 -8.692393 0.2205 BFGS: 23 17:05:13 -8.700819 0.2043 BFGS: 24 17:05:13 -8.708185 0.1864 BFGS: 25 17:05:13 -8.714505 0.1698 BFGS: 26 17:05:13 -8.719885 0.1539 BFGS: 27 17:05:13 -8.724389 0.1434 BFGS: 28 17:05:13 -8.728059 0.1536 BFGS: 29 17:05:13 -8.731011 0.1634 BFGS: 30 17:05:13 -8.733395 0.1724 BFGS: 31 17:05:13 -8.735445 0.1804 BFGS: 32 17:05:13 -8.737363 0.1879 BFGS: 33 17:05:13 -8.739611 0.1941 BFGS: 34 17:05:13 -8.742025 0.1995 BFGS: 35 17:05:13 -8.745021 0.2041 BFGS: 36 17:05:13 -8.748800 0.2073 BFGS: 37 17:05:13 -8.753436 0.2093 BFGS: 38 17:05:13 -8.758979 0.2099 BFGS: 39 17:05:13 -8.765360 0.2091 BFGS: 40 17:05:13 -8.772542 0.2069 BFGS: 41 17:05:13 -8.780644 0.2029 BFGS: 42 17:05:13 -8.789669 0.1968 BFGS: 43 17:05:13 -8.799532 0.1883 BFGS: 44 17:05:13 -8.810364 0.1785 BFGS: 45 17:05:13 -8.820511 0.1649 BFGS: 46 17:05:13 -8.829591 0.1501 BFGS: 47 17:05:13 -8.837648 0.1348 BFGS: 48 17:05:13 -8.844719 0.1179 BFGS: 49 17:05:13 -8.850709 0.0998 BFGS: 50 17:05:13 -8.855525 0.0785 BFGS: 51 17:05:13 -8.859094 0.0576 BFGS: 52 17:05:13 -8.861233 0.0387 BFGS: 53 17:05:13 -8.861886 0.0439 BFGS: 54 17:05:13 -8.862544 0.0435 BFGS: 55 17:05:13 -8.862908 0.0384 BFGS: 56 17:05:13 -8.863327 0.0326 BFGS: 57 17:05:13 -8.863990 0.0377 BFGS: 58 17:05:13 -8.864923 0.0390 BFGS: 59 17:05:13 -8.865790 0.0329 BFGS: 60 17:05:13 -8.866099 0.0287 BFGS: 61 17:05:13 -8.866188 0.0322 BFGS: 62 17:05:13 -8.866276 0.0345 BFGS: 63 17:05:13 -8.866509 0.0375 BFGS: 64 17:05:13 -8.867036 0.0396 BFGS: 65 17:05:13 -8.868175 0.0373 BFGS: 66 17:05:13 -8.869669 0.0298 BFGS: 67 17:05:13 -8.870976 0.0176 BFGS: 68 17:05:13 -8.871940 0.0148 BFGS: 69 17:05:13 -8.872232 0.0138 BFGS: 70 17:05:13 -8.872254 0.0134 BFGS: 71 17:05:13 -8.872308 0.0127 BFGS: 72 17:05:13 -8.872378 0.0120 BFGS: 73 17:05:13 -8.872594 0.0107 BFGS: 74 17:05:13 -8.872961 0.0106 BFGS: 75 17:05:13 -8.873427 0.0099 BFGS: 76 17:05:13 -8.873821 0.0063 BFGS: 77 17:05:13 -8.873931 0.0039 BFGS: 78 17:05:13 -8.873942 0.0036 BFGS: 79 17:05:13 -8.873944 0.0036 BFGS: 80 17:05:13 -8.873950 0.0034 BFGS: 81 17:05:13 -8.873959 0.0031 BFGS: 82 17:05:13 -8.873978 0.0022 BFGS: 83 17:05:13 -8.873999 0.0014 BFGS: 84 17:05:13 -8.874012 0.0007 BFGS: 85 17:05:13 -8.874015 0.0004 BFGS: 86 17:05:13 -8.874015 0.0004 BFGS: 87 17:05:13 -8.874015 0.0004 BFGS: 88 17:05:13 -8.874015 0.0004 BFGS: 89 17:05:13 -8.874015 0.0003 BFGS: 90 17:05:13 -8.874015 0.0003 BFGS: 91 17:05:13 -8.874015 0.0001 BFGS: 92 17:05:13 -8.874015 0.0001 BFGS: 93 17:05:13 -8.874015 0.0000 BFGS: 94 17:05:13 -8.874015 0.0000 BFGS: 95 17:05:13 -8.874015 0.0000 BFGS: 96 17:05:13 -8.874015 0.0000 Minimization converged after 96 steps. Maximum force component: 2.0289269111671527e-09 eV/Angstrom Maximum stress component: 2.162246824059311e-11 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([[6.667056637980674, -1.685508567445587e-36, 0.0], [5.369072495471671e-38, 6.294969263394555, 0.0], [0.0, 0.0, 7.698453887502747]]) forces = [[ 1.55395486e-09 -3.92857653e-46 -1.33734480e-09] [-1.55395486e-09 -3.10365947e-31 -1.33734480e-09] [-1.55395486e-09 6.20731894e-31 1.33734480e-09] [ 1.55395486e-09 3.10365947e-31 1.33734480e-09] [-2.02892691e-09 -3.10365947e-31 -7.88782549e-10] [ 2.02892691e-09 3.10365947e-31 -7.88782549e-10] [ 2.02892691e-09 -3.10365947e-31 7.88782549e-10] [-2.02892691e-09 3.10365947e-31 7.88782549e-10]] stress = [ 1.86408211e-12 -1.03220662e-11 -2.16224682e-11 0.00000000e+00 0.00000000e+00 -1.17476958e-33] energy per atom = -1.1092519285923164 =============================================== 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.