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 14:57:13 -8.294736 0.628559 BFGS: 1 14:57:13 -8.302796 0.611348 BFGS: 2 14:57:13 -8.344154 0.521937 BFGS: 3 14:57:13 -8.379795 0.443292 BFGS: 4 14:57:13 -8.410156 0.375372 BFGS: 5 14:57:13 -8.435664 0.318147 BFGS: 6 14:57:14 -8.456771 0.271883 BFGS: 7 14:57:14 -8.474064 0.237098 BFGS: 8 14:57:14 -8.488702 0.227724 BFGS: 9 14:57:14 -8.502212 0.229416 BFGS: 10 14:57:14 -8.515041 0.238286 BFGS: 11 14:57:14 -8.527573 0.251781 BFGS: 12 14:57:14 -8.539894 0.262880 BFGS: 13 14:57:14 -8.551923 0.271119 BFGS: 14 14:57:14 -8.563575 0.276462 BFGS: 15 14:57:14 -8.574760 0.278875 BFGS: 16 14:57:14 -8.585386 0.278328 BFGS: 17 14:57:14 -8.595366 0.274771 BFGS: 18 14:57:14 -8.604611 0.268101 BFGS: 19 14:57:14 -8.613038 0.258165 BFGS: 20 14:57:14 -8.620574 0.249812 BFGS: 21 14:57:15 -8.627169 0.257974 BFGS: 22 14:57:15 -8.632838 0.274916 BFGS: 23 14:57:15 -8.637788 0.290828 BFGS: 24 14:57:15 -8.642348 0.305621 BFGS: 25 14:57:15 -8.646959 0.318373 BFGS: 26 14:57:15 -8.652118 0.328579 BFGS: 27 14:57:15 -8.658147 0.337573 BFGS: 28 14:57:15 -8.665395 0.345219 BFGS: 29 14:57:15 -8.674125 0.351350 BFGS: 30 14:57:15 -8.684521 0.355747 BFGS: 31 14:57:15 -8.696697 0.358111 BFGS: 32 14:57:15 -8.710713 0.358046 BFGS: 33 14:57:15 -8.726588 0.355028 BFGS: 34 14:57:15 -8.744304 0.348376 BFGS: 35 14:57:15 -8.763793 0.337202 BFGS: 36 14:57:15 -8.784920 0.320329 BFGS: 37 14:57:16 -8.807443 0.296111 BFGS: 38 14:57:16 -8.828991 0.265798 BFGS: 39 14:57:16 -8.848460 0.230655 BFGS: 40 14:57:16 -8.865563 0.191556 BFGS: 41 14:57:16 -8.880000 0.150912 BFGS: 42 14:57:16 -8.891470 0.115694 BFGS: 43 14:57:16 -8.899483 0.076165 BFGS: 44 14:57:16 -8.903795 0.032087 BFGS: 45 14:57:16 -8.904695 0.022982 BFGS: 46 14:57:16 -8.905108 0.020929 BFGS: 47 14:57:16 -8.905536 0.018491 BFGS: 48 14:57:16 -8.905631 0.017993 BFGS: 49 14:57:16 -8.905738 0.017292 BFGS: 50 14:57:16 -8.905953 0.020689 BFGS: 51 14:57:16 -8.906367 0.024900 BFGS: 52 14:57:16 -8.906889 0.023183 BFGS: 53 14:57:17 -8.907225 0.014386 BFGS: 54 14:57:17 -8.907304 0.007460 BFGS: 55 14:57:17 -8.907311 0.005971 BFGS: 56 14:57:17 -8.907314 0.006320 BFGS: 57 14:57:17 -8.907320 0.006832 BFGS: 58 14:57:17 -8.907333 0.007015 BFGS: 59 14:57:17 -8.907357 0.006206 BFGS: 60 14:57:17 -8.907381 0.003964 BFGS: 61 14:57:17 -8.907393 0.001762 BFGS: 62 14:57:17 -8.907395 0.001666 BFGS: 63 14:57:17 -8.907396 0.001614 BFGS: 64 14:57:17 -8.907397 0.001770 BFGS: 65 14:57:17 -8.907399 0.001862 BFGS: 66 14:57:17 -8.907402 0.001647 BFGS: 67 14:57:18 -8.907405 0.000957 BFGS: 68 14:57:18 -8.907407 0.000326 BFGS: 69 14:57:18 -8.907407 0.000167 BFGS: 70 14:57:18 -8.907407 0.000116 BFGS: 71 14:57:18 -8.907407 0.000106 BFGS: 72 14:57:18 -8.907407 0.000100 BFGS: 73 14:57:18 -8.907407 0.000108 BFGS: 74 14:57:18 -8.907407 0.000099 BFGS: 75 14:57:18 -8.907407 0.000060 BFGS: 76 14:57:18 -8.907407 0.000022 BFGS: 77 14:57:18 -8.907407 0.000006 BFGS: 78 14:57:18 -8.907407 0.000003 BFGS: 79 14:57:18 -8.907407 0.000003 BFGS: 80 14:57:18 -8.907407 0.000002 BFGS: 81 14:57:18 -8.907407 0.000002 BFGS: 82 14:57:18 -8.907407 0.000002 BFGS: 83 14:57:19 -8.907407 0.000001 BFGS: 84 14:57:19 -8.907407 0.000001 BFGS: 85 14:57:19 -8.907407 0.000000 BFGS: 86 14:57:19 -8.907407 0.000000 BFGS: 87 14:57:19 -8.907407 0.000000 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.