element(s):
['Ta']
AFLOW prototype label:
A_tP22_81_g5h
Parameter names:
['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']
representative atom coordinates =  [[0.         0.5        0.69063101]
 [0.73655264 0.87106122 0.20569649]
 [0.29825194 0.76393071 0.28219504]
 [0.98949735 0.16070732 0.2857209 ]
 [0.43518453 0.36701579 0.25223229]
 [0.15810497 0.47370384 0.20017566]]
spacegroup =  81
cell =  [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:34:14     -167.007311        1.6974
BFGS:    1 17:34:14     -167.262960        1.6520
BFGS:    2 17:34:14     -167.720806        1.5390
BFGS:    3 17:34:14     -168.097512        1.4073
BFGS:    4 17:34:14     -168.401146        1.2632
BFGS:    5 17:34:14     -168.642834        1.1108
BFGS:    6 17:34:14     -168.835164        0.9538
BFGS:    7 17:34:14     -168.990365        0.7956
BFGS:    8 17:34:14     -169.118553        0.6378
BFGS:    9 17:34:14     -169.226893        0.6251
BFGS:   10 17:34:14     -169.319829        0.5927
BFGS:   11 17:34:14     -169.399905        0.5194
BFGS:   12 17:34:14     -169.469202        0.4168
BFGS:   13 17:34:14     -169.532092        0.3672
BFGS:   14 17:34:14     -169.584646        0.3640
BFGS:   15 17:34:14     -169.644094        0.4523
BFGS:   16 17:34:14     -169.689657        0.4526
BFGS:   17 17:34:14     -169.725285        0.3511
BFGS:   18 17:34:14     -169.759996        0.2867
BFGS:   19 17:34:14     -169.789712        0.3035
BFGS:   20 17:34:14     -169.811027        0.3072
BFGS:   21 17:34:14     -169.833496        0.3553
BFGS:   22 17:34:14     -169.861827        0.3367
BFGS:   23 17:34:14     -169.891028        0.2535
BFGS:   24 17:34:14     -169.913225        0.2296
BFGS:   25 17:34:14     -169.924205        0.1772
BFGS:   26 17:34:14     -169.932172        0.2062
BFGS:   27 17:34:14     -169.942334        0.2154
BFGS:   28 17:34:14     -169.953641        0.2125
BFGS:   29 17:34:14     -169.966981        0.2144
BFGS:   30 17:34:14     -169.982225        0.2288
BFGS:   31 17:34:14     -169.996050        0.2064
BFGS:   32 17:34:14     -170.007656        0.1725
BFGS:   33 17:34:14     -170.019957        0.1820
BFGS:   34 17:34:14     -170.032676        0.1956
BFGS:   35 17:34:14     -170.045531        0.1916
BFGS:   36 17:34:14     -170.056113        0.1494
BFGS:   37 17:34:14     -170.061527        0.1265
BFGS:   38 17:34:14     -170.064898        0.1084
BFGS:   39 17:34:14     -170.068272        0.0911
BFGS:   40 17:34:14     -170.071492        0.0684
BFGS:   41 17:34:14     -170.073368        0.0519
BFGS:   42 17:34:14     -170.074156        0.0453
BFGS:   43 17:34:14     -170.074643        0.0312
BFGS:   44 17:34:14     -170.075007        0.0244
BFGS:   45 17:34:14     -170.075171        0.0188
BFGS:   46 17:34:14     -170.075234        0.0151
BFGS:   47 17:34:14     -170.075287        0.0119
BFGS:   48 17:34:14     -170.075353        0.0128
BFGS:   49 17:34:14     -170.075411        0.0111
BFGS:   50 17:34:14     -170.075453        0.0114
BFGS:   51 17:34:14     -170.075493        0.0122
BFGS:   52 17:34:14     -170.075550        0.0121
BFGS:   53 17:34:14     -170.075621        0.0115
BFGS:   54 17:34:14     -170.075686        0.0096
BFGS:   55 17:34:14     -170.075730        0.0104
BFGS:   56 17:34:14     -170.075760        0.0095
BFGS:   57 17:34:14     -170.075785        0.0087
BFGS:   58 17:34:14     -170.075802        0.0088
BFGS:   59 17:34:14     -170.075813        0.0079
BFGS:   60 17:34:14     -170.075822        0.0057
BFGS:   61 17:34:14     -170.075830        0.0028
BFGS:   62 17:34:14     -170.075834        0.0020
BFGS:   63 17:34:14     -170.075835        0.0012
BFGS:   64 17:34:14     -170.075835        0.0014
BFGS:   65 17:34:14     -170.075836        0.0014
BFGS:   66 17:34:14     -170.075836        0.0010
BFGS:   67 17:34:14     -170.075836        0.0006
BFGS:   68 17:34:14     -170.075837        0.0006
BFGS:   69 17:34:14     -170.075837        0.0005
BFGS:   70 17:34:14     -170.075837        0.0004
BFGS:   71 17:34:15     -170.075837        0.0002
BFGS:   72 17:34:15     -170.075837        0.0002
BFGS:   73 17:34:15     -170.075837        0.0001
BFGS:   74 17:34:15     -170.075837        0.0001
BFGS:   75 17:34:15     -170.075837        0.0000
BFGS:   76 17:34:15     -170.075837        0.0000
BFGS:   77 17:34:15     -170.075837        0.0000
BFGS:   78 17:34:15     -170.075837        0.0000
BFGS:   79 17:34:15     -170.075837        0.0000
BFGS:   80 17:34:15     -170.075837        0.0000
BFGS:   81 17:34:15     -170.075837        0.0000
BFGS:   82 17:34:15     -170.075837        0.0000
BFGS:   83 17:34:15     -170.075837        0.0000
BFGS:   84 17:34:15     -170.075837        0.0000
BFGS:   85 17:34:15     -170.075837        0.0000
BFGS:   86 17:34:15     -170.075837        0.0000
BFGS:   87 17:34:15     -170.075837        0.0000
BFGS:   88 17:34:15     -170.075837        0.0000
BFGS:   89 17:34:15     -170.075837        0.0000
BFGS:   90 17:34:15     -170.075837        0.0000
BFGS:   91 17:34:15     -170.075837        0.0000
BFGS:   92 17:34:15     -170.075837        0.0000
BFGS:   93 17:34:15     -170.075837        0.0000
BFGS:   94 17:34:15     -170.075837        0.0000
BFGS:   95 17:34:15     -170.075837        0.0000
BFGS:   96 17:34:15     -170.075837        0.0000
BFGS:   97 17:34:15     -170.075837        0.0000
BFGS:   98 17:34:15     -170.075837        0.0000
BFGS:   99 17:34:15     -170.075837        0.0000
BFGS:  100 17:34:15     -170.075837        0.0000
BFGS:  101 17:34:15     -170.075837        0.0000
BFGS:  102 17:34:15     -170.075837        0.0000
BFGS:  103 17:34:15     -170.075837        0.0000
BFGS:  104 17:34:15     -170.075837        0.0000
BFGS:  105 17:34:15     -170.075837        0.0000
BFGS:  106 17:34:15     -170.075837        0.0000
BFGS:  107 17:34:15     -170.075837        0.0000
BFGS:  108 17:34:15     -170.075837        0.0000
BFGS:  109 17:34:15     -170.075837        0.0000
BFGS:  110 17:34:16     -170.075837        0.0000
BFGS:  111 17:34:16     -170.075837        0.0000
BFGS:  112 17:34:16     -170.075837        0.0000
BFGS:  113 17:34:16     -170.075837        0.0000
Minimization converged after 113 steps.
Maximum force component: 8.375809912456024e-09 eV/Angstrom
Maximum stress component: 5.57209772647638e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']
basis =  [[2.05725553e-35 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 8.74333599e-35 2.50000000e-01]
 [7.35381803e-01 8.57666153e-01 2.50000000e-01]
 [2.64618197e-01 1.42333847e-01 2.50000000e-01]
 [8.57666153e-01 2.64618197e-01 7.50000000e-01]
 [1.42333847e-01 7.35381803e-01 7.50000000e-01]
 [2.99568749e-01 7.93168619e-01 2.50000000e-01]
 [7.00431251e-01 2.06831381e-01 2.50000000e-01]
 [7.93168619e-01 7.00431251e-01 7.50000000e-01]
 [2.06831381e-01 2.99568749e-01 7.50000000e-01]
 [9.90277487e-01 1.83843980e-01 2.50000000e-01]
 [9.72251283e-03 8.16156020e-01 2.50000000e-01]
 [1.83843980e-01 9.72251283e-03 7.50000000e-01]
 [8.16156020e-01 9.90277487e-01 7.50000000e-01]
 [4.53941076e-01 3.62475942e-01 2.50000000e-01]
 [5.46058924e-01 6.37524058e-01 2.50000000e-01]
 [3.62475942e-01 5.46058924e-01 7.50000000e-01]
 [6.37524058e-01 4.53941076e-01 7.50000000e-01]
 [1.76645876e-01 4.98943869e-01 2.50000000e-01]
 [8.23354124e-01 5.01056131e-01 2.50000000e-01]
 [4.98943869e-01 8.23354124e-01 7.50000000e-01]
 [5.01056131e-01 1.76645876e-01 7.50000000e-01]]
cellpar =  Cell([[9.361646714390174, -2.043647754926819e-18, 1.4763550623495838e-35], [2.043647754926821e-18, 9.361646714390172, -1.890016516221382e-18], [-1.7292524292158178e-35, -9.93872844004424e-19, 4.620423594165611]])
forces =  [[-4.61564819e-31  1.79797996e-27 -8.37580991e-09]
 [-3.13475363e-44 -1.80167248e-27  8.37580991e-09]
 [-4.21985420e-09  7.30218525e-10  6.23239586e-10]
 [ 4.21985420e-09 -7.30218525e-10  6.23239586e-10]
 [ 7.30218525e-10  4.21985420e-09 -6.23239586e-10]
 [-7.30218525e-10 -4.21985420e-09 -6.23239586e-10]
 [-9.75323025e-10 -1.31555301e-09 -7.88233609e-09]
 [ 9.75323025e-10  1.31555301e-09 -7.88233609e-09]
 [-1.31555301e-09  9.75323025e-10  7.88233609e-09]
 [ 1.31555301e-09 -9.75323025e-10  7.88233609e-09]
 [ 8.20138966e-10  1.06250424e-09  4.43762802e-09]
 [-8.20138966e-10 -1.06250424e-09  4.43762802e-09]
 [ 1.06250424e-09 -8.20138966e-10 -4.43762802e-09]
 [-1.06250424e-09  8.20138966e-10 -4.43762802e-09]
 [-3.64381330e-09  6.08910896e-10 -8.31801451e-09]
 [ 3.64381330e-09 -6.08910896e-10 -8.31801451e-09]
 [ 6.08910896e-10  3.64381330e-09  8.31801451e-09]
 [-6.08910896e-10 -3.64381330e-09  8.31801451e-09]
 [ 4.82094695e-09 -5.56998631e-09  5.97020890e-09]
 [-4.82094695e-09  5.56998631e-09  5.97020890e-09]
 [-5.56998631e-09 -4.82094695e-09 -5.97020890e-09]
 [ 5.56998631e-09  4.82094695e-09 -5.97020890e-09]]
stress =  [ 2.03729410e-12  2.03729410e-12  5.57209773e-12  2.12193591e-29
  2.46503239e-48 -1.80022146e-32]
energy per atom =  -7.7307205664265215
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.