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 09:46:03 -7.025833 0.878414 BFGS: 1 09:46:03 -7.041623 0.867789 BFGS: 2 09:46:03 -7.102583 0.838090 BFGS: 3 09:46:03 -7.160805 0.797834 BFGS: 4 09:46:03 -7.215639 0.759419 BFGS: 5 09:46:03 -7.267591 0.733283 BFGS: 6 09:46:03 -7.317308 0.697261 BFGS: 7 09:46:03 -7.364360 0.664532 BFGS: 8 09:46:03 -7.409173 0.639401 BFGS: 9 09:46:03 -7.451564 0.613579 BFGS: 10 09:46:03 -7.491435 0.588676 BFGS: 11 09:46:03 -7.528747 0.556333 BFGS: 12 09:46:03 -7.563375 0.525080 BFGS: 13 09:46:03 -7.595425 0.494879 BFGS: 14 09:46:04 -7.625006 0.467240 BFGS: 15 09:46:04 -7.652671 0.444650 BFGS: 16 09:46:04 -7.678089 0.417118 BFGS: 17 09:46:04 -7.701449 0.399123 BFGS: 18 09:46:04 -7.722975 0.373040 BFGS: 19 09:46:04 -7.742454 0.347839 BFGS: 20 09:46:04 -7.759972 0.323491 BFGS: 21 09:46:04 -7.775618 0.299969 BFGS: 22 09:46:04 -7.789542 0.277247 BFGS: 23 09:46:05 -7.802014 0.258490 BFGS: 24 09:46:05 -7.813345 0.250475 BFGS: 25 09:46:05 -7.823415 0.229288 BFGS: 26 09:46:05 -7.832009 0.208938 BFGS: 27 09:46:05 -7.839400 0.198319 BFGS: 28 09:46:05 -7.846036 0.181823 BFGS: 29 09:46:05 -7.851411 0.163053 BFGS: 30 09:46:05 -7.855632 0.145002 BFGS: 31 09:46:05 -7.858843 0.147183 BFGS: 32 09:46:06 -7.861237 0.158079 BFGS: 33 09:46:06 -7.863386 0.167366 BFGS: 34 09:46:06 -7.865116 0.175902 BFGS: 35 09:46:06 -7.867097 0.182402 BFGS: 36 09:46:06 -7.869715 0.188769 BFGS: 37 09:46:06 -7.873352 0.190674 BFGS: 38 09:46:06 -7.877428 0.194593 BFGS: 39 09:46:06 -7.882548 0.197613 BFGS: 40 09:46:06 -7.888776 0.200477 BFGS: 41 09:46:06 -7.895962 0.199745 BFGS: 42 09:46:06 -7.904107 0.196139 BFGS: 43 09:46:06 -7.911844 0.192882 BFGS: 44 09:46:06 -7.919434 0.186975 BFGS: 45 09:46:06 -7.926720 0.183338 BFGS: 46 09:46:06 -7.933834 0.178786 BFGS: 47 09:46:06 -7.940760 0.173206 BFGS: 48 09:46:06 -7.947476 0.166447 BFGS: 49 09:46:06 -7.954002 0.158378 BFGS: 50 09:46:06 -7.960447 0.149144 BFGS: 51 09:46:06 -7.966736 0.137645 BFGS: 52 09:46:06 -7.972725 0.124228 BFGS: 53 09:46:06 -7.977866 0.107907 BFGS: 54 09:46:06 -7.982197 0.098014 BFGS: 55 09:46:06 -7.986001 0.078629 BFGS: 56 09:46:06 -7.989449 0.068362 BFGS: 57 09:46:06 -7.993314 0.060026 BFGS: 58 09:46:06 -7.996649 0.046770 BFGS: 59 09:46:07 -7.998825 0.037727 BFGS: 60 09:46:07 -8.000367 0.038987 BFGS: 61 09:46:07 -8.001391 0.036110 BFGS: 62 09:46:07 -8.001784 0.030463 BFGS: 63 09:46:07 -8.001819 0.028917 BFGS: 64 09:46:07 -8.001948 0.023821 BFGS: 65 09:46:07 -8.002126 0.025569 BFGS: 66 09:46:07 -8.002583 0.029658 BFGS: 67 09:46:07 -8.003216 0.028963 BFGS: 68 09:46:07 -8.003789 0.020797 BFGS: 69 09:46:07 -8.004023 0.020473 BFGS: 70 09:46:07 -8.004112 0.020081 BFGS: 71 09:46:07 -8.004220 0.018757 BFGS: 72 09:46:07 -8.004464 0.018746 BFGS: 73 09:46:07 -8.004950 0.020406 BFGS: 74 09:46:07 -8.005708 0.015141 BFGS: 75 09:46:07 -8.006662 0.010910 BFGS: 76 09:46:07 -8.006951 0.014424 BFGS: 77 09:46:07 -8.007067 0.010979 BFGS: 78 09:46:07 -8.007094 0.010741 BFGS: 79 09:46:07 -8.007110 0.010595 BFGS: 80 09:46:07 -8.007157 0.011285 BFGS: 81 09:46:07 -8.007223 0.012707 BFGS: 82 09:46:08 -8.007361 0.013435 BFGS: 83 09:46:08 -8.007571 0.011897 BFGS: 84 09:46:08 -8.007796 0.007451 BFGS: 85 09:46:08 -8.007903 0.003993 BFGS: 86 09:46:08 -8.007922 0.002953 BFGS: 87 09:46:08 -8.007924 0.003100 BFGS: 88 09:46:08 -8.007926 0.003137 BFGS: 89 09:46:08 -8.007930 0.003128 BFGS: 90 09:46:08 -8.007938 0.002933 BFGS: 91 09:46:08 -8.007953 0.002272 BFGS: 92 09:46:08 -8.007968 0.001342 BFGS: 93 09:46:08 -8.007976 0.000881 BFGS: 94 09:46:08 -8.007977 0.000412 BFGS: 95 09:46:08 -8.007977 0.000386 BFGS: 96 09:46:08 -8.007977 0.000388 BFGS: 97 09:46:08 -8.007978 0.000378 BFGS: 98 09:46:09 -8.007978 0.000340 BFGS: 99 09:46:09 -8.007978 0.000240 BFGS: 100 09:46:09 -8.007978 0.000108 BFGS: 101 09:46:09 -8.007978 0.000043 BFGS: 102 09:46:09 -8.007978 0.000008 BFGS: 103 09:46:09 -8.007978 0.000001 BFGS: 104 09:46:09 -8.007978 0.000000 BFGS: 105 09:46:09 -8.007978 0.000000 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.