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 16:16:53 -7.025833 0.878414 BFGS: 1 16:16:53 -7.041623 0.867789 BFGS: 2 16:16:53 -7.102583 0.838090 BFGS: 3 16:16:53 -7.160805 0.797834 BFGS: 4 16:16:53 -7.215639 0.759419 BFGS: 5 16:16:53 -7.267591 0.733283 BFGS: 6 16:16:53 -7.317308 0.697261 BFGS: 7 16:16:53 -7.364360 0.664532 BFGS: 8 16:16:53 -7.409173 0.639401 BFGS: 9 16:16:53 -7.451564 0.613579 BFGS: 10 16:16:53 -7.491435 0.588676 BFGS: 11 16:16:53 -7.528747 0.556333 BFGS: 12 16:16:53 -7.563375 0.525080 BFGS: 13 16:16:53 -7.595425 0.494879 BFGS: 14 16:16:53 -7.625006 0.467240 BFGS: 15 16:16:53 -7.652671 0.444650 BFGS: 16 16:16:53 -7.678089 0.417118 BFGS: 17 16:16:53 -7.701449 0.399123 BFGS: 18 16:16:53 -7.722975 0.373040 BFGS: 19 16:16:53 -7.742454 0.347839 BFGS: 20 16:16:53 -7.759972 0.323491 BFGS: 21 16:16:53 -7.775618 0.299969 BFGS: 22 16:16:53 -7.789542 0.277247 BFGS: 23 16:16:53 -7.802014 0.258490 BFGS: 24 16:16:53 -7.813345 0.250475 BFGS: 25 16:16:53 -7.823415 0.229288 BFGS: 26 16:16:53 -7.832009 0.208938 BFGS: 27 16:16:53 -7.839400 0.198319 BFGS: 28 16:16:53 -7.846036 0.181823 BFGS: 29 16:16:53 -7.851411 0.163053 BFGS: 30 16:16:53 -7.855632 0.145002 BFGS: 31 16:16:53 -7.858843 0.147183 BFGS: 32 16:16:53 -7.861237 0.158079 BFGS: 33 16:16:53 -7.863386 0.167366 BFGS: 34 16:16:53 -7.865116 0.175902 BFGS: 35 16:16:53 -7.867097 0.182402 BFGS: 36 16:16:53 -7.869715 0.188769 BFGS: 37 16:16:53 -7.873352 0.190674 BFGS: 38 16:16:53 -7.877428 0.194593 BFGS: 39 16:16:53 -7.882548 0.197613 BFGS: 40 16:16:53 -7.888776 0.200477 BFGS: 41 16:16:53 -7.895962 0.199745 BFGS: 42 16:16:53 -7.904107 0.196139 BFGS: 43 16:16:53 -7.911844 0.192882 BFGS: 44 16:16:53 -7.919434 0.186975 BFGS: 45 16:16:53 -7.926720 0.183338 BFGS: 46 16:16:53 -7.933834 0.178786 BFGS: 47 16:16:53 -7.940760 0.173206 BFGS: 48 16:16:53 -7.947476 0.166447 BFGS: 49 16:16:53 -7.954002 0.158378 BFGS: 50 16:16:53 -7.960447 0.149144 BFGS: 51 16:16:53 -7.966736 0.137645 BFGS: 52 16:16:53 -7.972725 0.124228 BFGS: 53 16:16:53 -7.977866 0.107907 BFGS: 54 16:16:53 -7.982197 0.098014 BFGS: 55 16:16:53 -7.986001 0.078629 BFGS: 56 16:16:53 -7.989449 0.068362 BFGS: 57 16:16:53 -7.993314 0.060026 BFGS: 58 16:16:53 -7.996649 0.046770 BFGS: 59 16:16:53 -7.998825 0.037727 BFGS: 60 16:16:53 -8.000367 0.038987 BFGS: 61 16:16:53 -8.001391 0.036110 BFGS: 62 16:16:53 -8.001784 0.030463 BFGS: 63 16:16:53 -8.001819 0.028917 BFGS: 64 16:16:53 -8.001948 0.023821 BFGS: 65 16:16:53 -8.002126 0.025569 BFGS: 66 16:16:53 -8.002583 0.029658 BFGS: 67 16:16:53 -8.003216 0.028963 BFGS: 68 16:16:53 -8.003789 0.020797 BFGS: 69 16:16:53 -8.004023 0.020473 BFGS: 70 16:16:53 -8.004112 0.020081 BFGS: 71 16:16:53 -8.004220 0.018757 BFGS: 72 16:16:53 -8.004464 0.018746 BFGS: 73 16:16:53 -8.004950 0.020406 BFGS: 74 16:16:53 -8.005708 0.015141 BFGS: 75 16:16:53 -8.006662 0.010910 BFGS: 76 16:16:53 -8.006951 0.014424 BFGS: 77 16:16:53 -8.007067 0.010979 BFGS: 78 16:16:53 -8.007094 0.010741 BFGS: 79 16:16:53 -8.007110 0.010595 BFGS: 80 16:16:53 -8.007157 0.011285 BFGS: 81 16:16:53 -8.007223 0.012707 BFGS: 82 16:16:53 -8.007361 0.013435 BFGS: 83 16:16:53 -8.007571 0.011897 BFGS: 84 16:16:53 -8.007796 0.007451 BFGS: 85 16:16:53 -8.007903 0.003993 BFGS: 86 16:16:53 -8.007922 0.002953 BFGS: 87 16:16:53 -8.007924 0.003100 BFGS: 88 16:16:53 -8.007926 0.003137 BFGS: 89 16:16:53 -8.007930 0.003128 BFGS: 90 16:16:53 -8.007938 0.002933 BFGS: 91 16:16:53 -8.007953 0.002272 BFGS: 92 16:16:53 -8.007968 0.001342 BFGS: 93 16:16:53 -8.007976 0.000881 BFGS: 94 16:16:53 -8.007977 0.000412 BFGS: 95 16:16:53 -8.007977 0.000386 BFGS: 96 16:16:53 -8.007977 0.000388 BFGS: 97 16:16:53 -8.007978 0.000378 BFGS: 98 16:16:53 -8.007978 0.000340 BFGS: 99 16:16:53 -8.007978 0.000240 BFGS: 100 16:16:53 -8.007978 0.000108 BFGS: 101 16:16:53 -8.007978 0.000043 BFGS: 102 16:16:53 -8.007978 0.000008 BFGS: 103 16:16:53 -8.007978 0.000001 BFGS: 104 16:16:53 -8.007978 0.000000 BFGS: 105 16:16:53 -8.007978 0.000000 Minimization converged after 105 steps. Maximum force component: 3.769801949420497e-09 eV/Angstrom Maximum stress component: 1.586599800564117e-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, -5.646271512947156e-37, 0.0], [5.0865097094118715e-37, 6.456688877401594, 0.0], [0.0, 0.0, 7.86135797251376]]) forces = [[ 3.68097808e-09 -1.59169670e-31 5.01812521e-10] [-3.68097808e-09 -7.95848349e-32 5.01812521e-10] [-3.68097808e-09 3.05278897e-46 -5.01812521e-10] [ 3.68097808e-09 7.95848349e-32 -5.01812521e-10] [-1.66046580e-09 1.37709369e-46 -3.76980195e-09] [ 1.66046580e-09 -1.37709369e-46 -3.76980195e-09] [ 1.66046580e-09 -1.37709369e-46 3.76980195e-09] [-1.66046580e-09 1.37709369e-46 3.76980195e-09]] stress = [-1.58659980e-10 -8.14378983e-11 -1.43227175e-10 0.00000000e+00 0.00000000e+00 7.01007078e-35] energy per atom = -1.0009972671942042 =============================================== 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.