element(s):
['Ta']
AFLOW prototype label:
A_tP4_127_g
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.3819', '0.50872368', '0.28968096']
model name:
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ta']
representative atom coordinates =  [[0.28968096 0.78968096 0.        ]]
spacegroup =  127
cell =  [[5.3819, 0, 0], [0, 5.3819, 0], [0, 0, 2.7379]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:45:41      -27.936665        3.4354
BFGS:    1 17:45:41      -28.248177        3.1899
BFGS:    2 17:45:41      -28.523021        2.7255
BFGS:    3 17:45:41      -28.738677        2.0232
BFGS:    4 17:45:41      -28.880512        1.0933
BFGS:    5 17:45:41      -28.941419        0.4816
BFGS:    6 17:45:41      -28.957340        0.5156
BFGS:    7 17:45:41      -29.035500        1.0065
BFGS:    8 17:45:41      -29.087900        1.6063
BFGS:    9 17:45:41      -29.131706        1.4317
BFGS:   10 17:45:41      -29.183578        0.2463
BFGS:   11 17:45:41      -29.184546        0.0722
BFGS:   12 17:45:41      -29.184743        0.0535
BFGS:   13 17:45:41      -29.184926        0.0125
BFGS:   14 17:45:41      -29.184933        0.0028
BFGS:   15 17:45:41      -29.184933        0.0002
BFGS:   16 17:45:41      -29.184933        0.0000
BFGS:   17 17:45:41      -29.184933        0.0000
BFGS:   18 17:45:41      -29.184933        0.0000
Minimization converged after 18 steps.
Maximum force component: 9.396510906600495e-11 eV/Angstrom
Maximum stress component: 6.377572891587087e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta', 'Ta', 'Ta']
basis =  [[3.12623539e-01 8.12623539e-01 4.82028763e-33]
 [6.87376461e-01 1.87376461e-01 0.00000000e+00]
 [1.87376461e-01 3.12623539e-01 0.00000000e+00]
 [8.12623539e-01 6.87376461e-01 1.20507191e-33]]
cellpar =  Cell([[5.152532138469059, 1.842624156700281e-35, 4.147130505888368e-33], [2.479165216068368e-35, 5.15253213846906, -2.053161120274988e-17], [-2.977676059496573e-34, -1.0339282662735828e-17, 2.557098783749162]])
forces =  [[-9.39651091e-11 -9.39651091e-11  3.74430510e-28]
 [ 9.39651091e-11  9.39651091e-11 -3.74428540e-28]
 [ 9.39651091e-11 -9.39651091e-11  3.74428540e-28]
 [-9.39651091e-11  9.39651091e-11 -3.74428540e-28]]
stress =  [-3.65327593e-11 -3.65327593e-11 -6.37757289e-11 -1.10838015e-26
 -1.87103642e-33 -2.06181295e-49]
energy per atom =  -7.296234368919169
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0