element(s):
['Ta']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2656']
model name:
Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ta']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.2656, 0, 0], [0, 4.2656, 0], [0, 0, 4.2656]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:32:50       -0.027261         0.004406
BFGS:    1 15:32:50       -0.027262         0.004404
BFGS:    2 15:32:50       -0.027846         0.003084
BFGS:    3 15:32:50       -0.028206         0.001337
BFGS:    4 15:32:50       -0.028288         0.000347
BFGS:    5 15:32:50       -0.028287         0.000027
BFGS:    6 15:32:50       -0.028287         0.000001
BFGS:    7 15:32:50       -0.028287         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.426170849093079e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ta', 'Ta', 'Ta', 'Ta']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.125881031613686, 1.123028137124993e-34, 6.184378895797767e-34], [1.573966931198329e-33, 4.125881031613686, -3.972445587693626e-19], [-4.531751804389121e-34, -3.972445587693619e-19, 4.125881031613686]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 7.42617085e-12  7.42617085e-12  7.42617085e-12  3.97345721e-28
 -3.68286562e-38 -1.46288196e-54]
energy per atom =  -0.007071737880774058
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0