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: EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000 ==== 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 17:05:29 -8.294736 0.6286 BFGS: 1 17:05:29 -8.302796 0.6113 BFGS: 2 17:05:29 -8.344154 0.5219 BFGS: 3 17:05:29 -8.379795 0.4433 BFGS: 4 17:05:29 -8.410156 0.3754 BFGS: 5 17:05:29 -8.435664 0.3181 BFGS: 6 17:05:29 -8.456771 0.2719 BFGS: 7 17:05:29 -8.474064 0.2371 BFGS: 8 17:05:29 -8.488702 0.2277 BFGS: 9 17:05:29 -8.502212 0.2294 BFGS: 10 17:05:29 -8.515041 0.2383 BFGS: 11 17:05:29 -8.527573 0.2518 BFGS: 12 17:05:29 -8.539894 0.2629 BFGS: 13 17:05:29 -8.551923 0.2711 BFGS: 14 17:05:29 -8.563575 0.2765 BFGS: 15 17:05:29 -8.574760 0.2789 BFGS: 16 17:05:29 -8.585386 0.2783 BFGS: 17 17:05:29 -8.595366 0.2748 BFGS: 18 17:05:29 -8.604611 0.2681 BFGS: 19 17:05:29 -8.613038 0.2582 BFGS: 20 17:05:29 -8.620574 0.2498 BFGS: 21 17:05:30 -8.627169 0.2580 BFGS: 22 17:05:30 -8.632838 0.2749 BFGS: 23 17:05:30 -8.637788 0.2908 BFGS: 24 17:05:30 -8.642348 0.3056 BFGS: 25 17:05:30 -8.646959 0.3184 BFGS: 26 17:05:30 -8.652118 0.3286 BFGS: 27 17:05:30 -8.658147 0.3376 BFGS: 28 17:05:30 -8.665395 0.3452 BFGS: 29 17:05:30 -8.674125 0.3514 BFGS: 30 17:05:30 -8.684521 0.3557 BFGS: 31 17:05:30 -8.696697 0.3581 BFGS: 32 17:05:30 -8.710713 0.3580 BFGS: 33 17:05:30 -8.726588 0.3550 BFGS: 34 17:05:30 -8.744304 0.3484 BFGS: 35 17:05:30 -8.763793 0.3372 BFGS: 36 17:05:30 -8.784920 0.3203 BFGS: 37 17:05:30 -8.807443 0.2961 BFGS: 38 17:05:30 -8.828991 0.2658 BFGS: 39 17:05:30 -8.848460 0.2307 BFGS: 40 17:05:30 -8.865563 0.1916 BFGS: 41 17:05:30 -8.880000 0.1509 BFGS: 42 17:05:30 -8.891470 0.1157 BFGS: 43 17:05:30 -8.899483 0.0762 BFGS: 44 17:05:30 -8.903795 0.0321 BFGS: 45 17:05:30 -8.904695 0.0230 BFGS: 46 17:05:30 -8.905108 0.0209 BFGS: 47 17:05:30 -8.905536 0.0185 BFGS: 48 17:05:30 -8.905631 0.0180 BFGS: 49 17:05:30 -8.905738 0.0173 BFGS: 50 17:05:30 -8.905953 0.0207 BFGS: 51 17:05:30 -8.906367 0.0249 BFGS: 52 17:05:30 -8.906889 0.0232 BFGS: 53 17:05:30 -8.907225 0.0144 BFGS: 54 17:05:30 -8.907304 0.0075 BFGS: 55 17:05:30 -8.907311 0.0060 BFGS: 56 17:05:30 -8.907314 0.0063 BFGS: 57 17:05:30 -8.907320 0.0068 BFGS: 58 17:05:30 -8.907333 0.0070 BFGS: 59 17:05:30 -8.907357 0.0062 BFGS: 60 17:05:30 -8.907381 0.0040 BFGS: 61 17:05:30 -8.907393 0.0018 BFGS: 62 17:05:30 -8.907395 0.0017 BFGS: 63 17:05:30 -8.907396 0.0016 BFGS: 64 17:05:30 -8.907397 0.0018 BFGS: 65 17:05:30 -8.907399 0.0019 BFGS: 66 17:05:30 -8.907402 0.0016 BFGS: 67 17:05:30 -8.907405 0.0010 BFGS: 68 17:05:30 -8.907407 0.0003 BFGS: 69 17:05:30 -8.907407 0.0002 BFGS: 70 17:05:30 -8.907407 0.0001 BFGS: 71 17:05:30 -8.907407 0.0001 BFGS: 72 17:05:30 -8.907407 0.0001 BFGS: 73 17:05:30 -8.907407 0.0001 BFGS: 74 17:05:30 -8.907407 0.0001 BFGS: 75 17:05:30 -8.907407 0.0001 BFGS: 76 17:05:30 -8.907407 0.0000 BFGS: 77 17:05:30 -8.907407 0.0000 BFGS: 78 17:05:30 -8.907407 0.0000 BFGS: 79 17:05:30 -8.907407 0.0000 BFGS: 80 17:05:30 -8.907407 0.0000 BFGS: 81 17:05:30 -8.907407 0.0000 BFGS: 82 17:05:30 -8.907407 0.0000 BFGS: 83 17:05:30 -8.907407 0.0000 BFGS: 84 17:05:30 -8.907407 0.0000 BFGS: 85 17:05:30 -8.907407 0.0000 BFGS: 86 17:05:30 -8.907407 0.0000 BFGS: 87 17:05:30 -8.907407 0.0000 Minimization converged after 87 steps. Maximum force component: 1.8931568712538346e-09 eV/Angstrom Maximum stress component: 5.192679332370331e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.87603674 0.25 0.375 ] [0.62396326 0.75 0.875 ] [0.12396326 0.75 0.625 ] [0.37603674 0.25 0.125 ] [0.87603674 0.25 0.875 ] [0.62396326 0.75 0.375 ] [0.12396326 0.75 0.125 ] [0.37603674 0.25 0.625 ]] cellpar = Cell([[7.063759060459554, -3.779216146304778e-36, 0.0], [3.292383505120316e-37, 6.134213963350974, 0.0], [0.0, 0.0, 7.092991762439968]]) forces = [[ 1.89315687e-09 9.45125309e-33 -1.81263863e-09] [-1.89315687e-09 -9.45125309e-33 -1.81263863e-09] [-1.89315687e-09 -9.45125309e-33 1.81263863e-09] [ 1.89315687e-09 9.45125309e-33 1.81263863e-09] [ 1.80171696e-09 -9.63945370e-46 -1.83312821e-09] [-1.80171696e-09 1.89025062e-32 -1.83312821e-09] [-1.80171696e-09 1.89025062e-32 1.83312821e-09] [ 1.80171696e-09 -1.89025062e-32 1.83312821e-09]] stress = [ 6.26495443e-12 -5.19267933e-11 -5.81656423e-12 0.00000000e+00 0.00000000e+00 -2.43804438e-48] energy per atom = -1.1134258531439263 =============================================== 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_oC4_63_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.