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_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_001
==== 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 17:58:28      -27.936665         3.435431
BFGS:    1 17:58:28      -28.248179         3.189903
BFGS:    2 17:58:28      -28.523023         2.725485
BFGS:    3 17:58:28      -28.738678         2.023159
BFGS:    4 17:58:28      -28.880512         1.093358
BFGS:    5 17:58:28      -28.941418         0.481570
BFGS:    6 17:58:28      -28.957340         0.515615
BFGS:    7 17:58:28      -29.035508         1.006367
BFGS:    8 17:58:28      -29.087914         1.606073
BFGS:    9 17:58:28      -29.131707         1.431741
BFGS:   10 17:58:28      -29.183574         0.246684
BFGS:   11 17:58:28      -29.184545         0.072177
BFGS:   12 17:58:28      -29.184743         0.053521
BFGS:   13 17:58:29      -29.184926         0.012518
BFGS:   14 17:58:29      -29.184933         0.002782
BFGS:   15 17:58:29      -29.184933         0.000173
BFGS:   16 17:58:29      -29.184933         0.000004
BFGS:   17 17:58:29      -29.184933         0.000000
BFGS:   18 17:58:29      -29.184933         0.000000
Minimization converged after 18 steps.
Maximum force component: 8.46179365611583e-11 eV/Angstrom
Maximum stress component: 6.293812552650842e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta', 'Ta', 'Ta']
basis =  [[3.12623541e-01 8.12623541e-01 0.00000000e+00]
 [6.87376459e-01 1.87376459e-01 3.01267973e-34]
 [1.87376459e-01 3.12623541e-01 9.03803918e-34]
 [8.12623541e-01 6.87376459e-01 1.20507189e-33]]
cellpar =  Cell([[5.15253231975779, -3.1017812213581203e-35, 4.32675123694106e-32], [-5.045816990461782e-35, 5.152532319757789, 1.1542199294148973e-17], [-1.9375846099766412e-32, 5.666026734657364e-18, 2.557098822226987]])
forces =  [[-8.46179366e-11 -8.46179366e-11 -1.89552831e-28]
 [ 8.46179366e-11  8.46179366e-11  1.89552831e-28]
 [ 8.46179366e-11 -8.46179366e-11 -1.89552831e-28]
 [-8.46179366e-11  8.46179366e-11  1.89551846e-28]]
stress =  [-3.61687731e-11 -3.61687731e-11 -6.29381255e-11 -6.59951153e-28
 -9.35518161e-34  5.07725798e-50]
energy per atom =  -7.296233356950149
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0