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 14:53:48 -8.153822 0.736078 BFGS: 1 14:53:49 -8.163567 0.729038 BFGS: 2 14:53:49 -8.208335 0.696332 BFGS: 3 14:53:49 -8.250653 0.666757 BFGS: 4 14:53:50 -8.290715 0.636465 BFGS: 5 14:53:50 -8.328526 0.609380 BFGS: 6 14:53:50 -8.364228 0.580821 BFGS: 7 14:53:51 -8.397838 0.552802 BFGS: 8 14:53:51 -8.429369 0.526411 BFGS: 9 14:53:51 -8.459009 0.500672 BFGS: 10 14:53:52 -8.486738 0.474818 BFGS: 11 14:53:52 -8.512594 0.449972 BFGS: 12 14:53:52 -8.536649 0.425524 BFGS: 13 14:53:53 -8.558974 0.402026 BFGS: 14 14:53:53 -8.579598 0.378556 BFGS: 15 14:53:54 -8.598577 0.355754 BFGS: 16 14:53:54 -8.616004 0.334683 BFGS: 17 14:53:54 -8.632030 0.315159 BFGS: 18 14:53:55 -8.646692 0.295852 BFGS: 19 14:53:55 -8.660037 0.276491 BFGS: 20 14:53:56 -8.672054 0.257261 BFGS: 21 14:53:56 -8.682810 0.239021 BFGS: 22 14:53:56 -8.692393 0.220541 BFGS: 23 14:53:56 -8.700819 0.204258 BFGS: 24 14:53:57 -8.708185 0.186395 BFGS: 25 14:53:57 -8.714505 0.169785 BFGS: 26 14:53:57 -8.719885 0.153897 BFGS: 27 14:53:57 -8.724389 0.143371 BFGS: 28 14:53:58 -8.728059 0.153642 BFGS: 29 14:53:58 -8.731011 0.163354 BFGS: 30 14:53:58 -8.733395 0.172445 BFGS: 31 14:53:58 -8.735445 0.180392 BFGS: 32 14:53:58 -8.737363 0.187876 BFGS: 33 14:53:59 -8.739611 0.194108 BFGS: 34 14:53:59 -8.742025 0.199474 BFGS: 35 14:53:59 -8.745021 0.204053 BFGS: 36 14:53:59 -8.748800 0.207341 BFGS: 37 14:53:59 -8.753436 0.209305 BFGS: 38 14:54:00 -8.758979 0.209902 BFGS: 39 14:54:00 -8.765360 0.209126 BFGS: 40 14:54:00 -8.772542 0.206912 BFGS: 41 14:54:00 -8.780644 0.202945 BFGS: 42 14:54:00 -8.789669 0.196754 BFGS: 43 14:54:01 -8.799532 0.188345 BFGS: 44 14:54:01 -8.810364 0.178480 BFGS: 45 14:54:01 -8.820511 0.164925 BFGS: 46 14:54:01 -8.829591 0.150088 BFGS: 47 14:54:01 -8.837648 0.134777 BFGS: 48 14:54:02 -8.844719 0.117868 BFGS: 49 14:54:02 -8.850709 0.099824 BFGS: 50 14:54:02 -8.855525 0.078496 BFGS: 51 14:54:02 -8.859094 0.057632 BFGS: 52 14:54:02 -8.861233 0.038695 BFGS: 53 14:54:03 -8.861886 0.043933 BFGS: 54 14:54:03 -8.862544 0.043518 BFGS: 55 14:54:03 -8.862908 0.038448 BFGS: 56 14:54:03 -8.863327 0.032628 BFGS: 57 14:54:03 -8.863990 0.037669 BFGS: 58 14:54:04 -8.864923 0.038972 BFGS: 59 14:54:04 -8.865790 0.032907 BFGS: 60 14:54:04 -8.866099 0.028682 BFGS: 61 14:54:04 -8.866188 0.032222 BFGS: 62 14:54:04 -8.866276 0.034502 BFGS: 63 14:54:05 -8.866509 0.037476 BFGS: 64 14:54:05 -8.867036 0.039614 BFGS: 65 14:54:05 -8.868175 0.037331 BFGS: 66 14:54:05 -8.869669 0.029808 BFGS: 67 14:54:05 -8.870976 0.017578 BFGS: 68 14:54:06 -8.871940 0.014760 BFGS: 69 14:54:06 -8.872232 0.013766 BFGS: 70 14:54:06 -8.872254 0.013421 BFGS: 71 14:54:06 -8.872308 0.012652 BFGS: 72 14:54:06 -8.872378 0.012007 BFGS: 73 14:54:07 -8.872594 0.010722 BFGS: 74 14:54:07 -8.872961 0.010614 BFGS: 75 14:54:07 -8.873427 0.009904 BFGS: 76 14:54:07 -8.873821 0.006267 BFGS: 77 14:54:07 -8.873931 0.003930 BFGS: 78 14:54:08 -8.873942 0.003613 BFGS: 79 14:54:08 -8.873944 0.003581 BFGS: 80 14:54:08 -8.873950 0.003417 BFGS: 81 14:54:08 -8.873959 0.003073 BFGS: 82 14:54:08 -8.873978 0.002169 BFGS: 83 14:54:09 -8.873999 0.001448 BFGS: 84 14:54:09 -8.874012 0.000661 BFGS: 85 14:54:09 -8.874015 0.000435 BFGS: 86 14:54:09 -8.874015 0.000411 BFGS: 87 14:54:10 -8.874015 0.000405 BFGS: 88 14:54:10 -8.874015 0.000386 BFGS: 89 14:54:10 -8.874015 0.000344 BFGS: 90 14:54:10 -8.874015 0.000258 BFGS: 91 14:54:10 -8.874015 0.000143 BFGS: 92 14:54:11 -8.874015 0.000053 BFGS: 93 14:54:11 -8.874015 0.000012 BFGS: 94 14:54:11 -8.874015 0.000001 BFGS: 95 14:54:11 -8.874015 0.000000 BFGS: 96 14:54:12 -8.874015 0.000000 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.