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 16:16:52 -8.153822 0.736078 BFGS: 1 16:16:52 -8.163567 0.729038 BFGS: 2 16:16:52 -8.208335 0.696332 BFGS: 3 16:16:52 -8.250653 0.666757 BFGS: 4 16:16:52 -8.290715 0.636465 BFGS: 5 16:16:52 -8.328526 0.609380 BFGS: 6 16:16:52 -8.364228 0.580821 BFGS: 7 16:16:52 -8.397838 0.552802 BFGS: 8 16:16:52 -8.429369 0.526411 BFGS: 9 16:16:52 -8.459009 0.500672 BFGS: 10 16:16:52 -8.486738 0.474818 BFGS: 11 16:16:52 -8.512594 0.449972 BFGS: 12 16:16:52 -8.536649 0.425524 BFGS: 13 16:16:52 -8.558974 0.402026 BFGS: 14 16:16:52 -8.579598 0.378556 BFGS: 15 16:16:52 -8.598577 0.355754 BFGS: 16 16:16:52 -8.616004 0.334683 BFGS: 17 16:16:52 -8.632030 0.315159 BFGS: 18 16:16:52 -8.646692 0.295852 BFGS: 19 16:16:52 -8.660037 0.276491 BFGS: 20 16:16:52 -8.672054 0.257261 BFGS: 21 16:16:52 -8.682810 0.239021 BFGS: 22 16:16:52 -8.692393 0.220541 BFGS: 23 16:16:53 -8.700819 0.204258 BFGS: 24 16:16:53 -8.708185 0.186395 BFGS: 25 16:16:53 -8.714505 0.169785 BFGS: 26 16:16:53 -8.719885 0.153897 BFGS: 27 16:16:53 -8.724389 0.143371 BFGS: 28 16:16:53 -8.728059 0.153642 BFGS: 29 16:16:53 -8.731011 0.163354 BFGS: 30 16:16:53 -8.733395 0.172445 BFGS: 31 16:16:53 -8.735445 0.180392 BFGS: 32 16:16:53 -8.737363 0.187876 BFGS: 33 16:16:53 -8.739611 0.194108 BFGS: 34 16:16:53 -8.742025 0.199474 BFGS: 35 16:16:53 -8.745021 0.204053 BFGS: 36 16:16:53 -8.748800 0.207341 BFGS: 37 16:16:53 -8.753436 0.209305 BFGS: 38 16:16:53 -8.758979 0.209902 BFGS: 39 16:16:53 -8.765360 0.209126 BFGS: 40 16:16:53 -8.772542 0.206912 BFGS: 41 16:16:53 -8.780644 0.202945 BFGS: 42 16:16:53 -8.789669 0.196754 BFGS: 43 16:16:53 -8.799532 0.188345 BFGS: 44 16:16:53 -8.810364 0.178480 BFGS: 45 16:16:53 -8.820511 0.164925 BFGS: 46 16:16:53 -8.829591 0.150088 BFGS: 47 16:16:53 -8.837648 0.134777 BFGS: 48 16:16:53 -8.844719 0.117868 BFGS: 49 16:16:53 -8.850709 0.099824 BFGS: 50 16:16:53 -8.855525 0.078496 BFGS: 51 16:16:53 -8.859094 0.057632 BFGS: 52 16:16:53 -8.861233 0.038695 BFGS: 53 16:16:53 -8.861886 0.043933 BFGS: 54 16:16:53 -8.862544 0.043518 BFGS: 55 16:16:53 -8.862908 0.038448 BFGS: 56 16:16:53 -8.863327 0.032628 BFGS: 57 16:16:53 -8.863990 0.037669 BFGS: 58 16:16:53 -8.864923 0.038972 BFGS: 59 16:16:53 -8.865790 0.032907 BFGS: 60 16:16:53 -8.866099 0.028682 BFGS: 61 16:16:53 -8.866188 0.032222 BFGS: 62 16:16:53 -8.866276 0.034502 BFGS: 63 16:16:53 -8.866509 0.037476 BFGS: 64 16:16:53 -8.867036 0.039614 BFGS: 65 16:16:53 -8.868175 0.037331 BFGS: 66 16:16:53 -8.869669 0.029808 BFGS: 67 16:16:53 -8.870976 0.017578 BFGS: 68 16:16:53 -8.871940 0.014760 BFGS: 69 16:16:53 -8.872232 0.013766 BFGS: 70 16:16:53 -8.872254 0.013421 BFGS: 71 16:16:53 -8.872308 0.012652 BFGS: 72 16:16:53 -8.872378 0.012007 BFGS: 73 16:16:53 -8.872594 0.010722 BFGS: 74 16:16:53 -8.872961 0.010614 BFGS: 75 16:16:53 -8.873427 0.009904 BFGS: 76 16:16:53 -8.873821 0.006267 BFGS: 77 16:16:53 -8.873931 0.003930 BFGS: 78 16:16:53 -8.873942 0.003613 BFGS: 79 16:16:53 -8.873944 0.003581 BFGS: 80 16:16:53 -8.873950 0.003417 BFGS: 81 16:16:53 -8.873959 0.003073 BFGS: 82 16:16:53 -8.873978 0.002169 BFGS: 83 16:16:53 -8.873999 0.001448 BFGS: 84 16:16:53 -8.874012 0.000661 BFGS: 85 16:16:53 -8.874015 0.000435 BFGS: 86 16:16:53 -8.874015 0.000411 BFGS: 87 16:16:53 -8.874015 0.000405 BFGS: 88 16:16:53 -8.874015 0.000386 BFGS: 89 16:16:53 -8.874015 0.000344 BFGS: 90 16:16:53 -8.874015 0.000258 BFGS: 91 16:16:53 -8.874015 0.000143 BFGS: 92 16:16:53 -8.874015 0.000053 BFGS: 93 16:16:53 -8.874015 0.000012 BFGS: 94 16:16:53 -8.874015 0.000001 BFGS: 95 16:16:53 -8.874015 0.000000 BFGS: 96 16:16:53 -8.874015 0.000000 Minimization converged after 96 steps. Maximum force component: 2.02892692528211e-09 eV/Angstrom Maximum stress component: 2.1622463258097065e-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([[6.667056637980676, -1.649283035408384e-36, 0.0], [9.753419305486194e-37, 6.294969263394556, 0.0], [0.0, 0.0, 7.698453887502748]]) forces = [[ 1.55395474e-09 -3.84414193e-46 -1.33734474e-09] [-1.55395474e-09 3.84414193e-46 -1.33734474e-09] [-1.55395474e-09 3.84414193e-46 1.33734474e-09] [ 1.55395474e-09 -3.84414193e-46 1.33734474e-09] [-2.02892693e-09 -1.55182973e-31 -7.88782354e-10] [ 2.02892693e-09 3.10365947e-31 -7.88782354e-10] [ 2.02892693e-09 -1.55182973e-31 7.88782354e-10] [-2.02892693e-09 5.01911854e-46 7.88782354e-10]] stress = [ 1.86411305e-12 -1.03220295e-11 -2.16224633e-11 0.00000000e+00 0.00000000e+00 5.87384790e-34] energy per atom = -1.1092519285923157 =============================================== 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.