element(s):
['Zr']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.232', '1.6019183']
model name:
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zr']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.232, 0, 0], [-1.616, 2.7989941050313, 0], [0, 0, 5.1774]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:16:43      -12.935983         0.235604
BFGS:    1 15:16:43      -12.937451         0.154687
BFGS:    2 15:16:43      -12.938543         0.015276
BFGS:    3 15:16:43      -12.938547         0.014741
BFGS:    4 15:16:43      -12.938567         0.003651
BFGS:    5 15:16:43      -12.938568         0.000878
BFGS:    6 15:16:43      -12.938568         0.000036
BFGS:    7 15:16:43      -12.938568         0.000001
BFGS:    8 15:16:43      -12.938568         0.000000
BFGS:    9 15:16:43      -12.938568         0.000000
Minimization converged after 9 steps.
Maximum force component: 1.0626155054290162e-32 eV/Angstrom
Maximum stress component: 1.511845737471381e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.2149330341955733, 3.604219636862719e-18, 3.6772072265925754e-38], [-1.6074665170977867, 2.784213679079152, -5.2378823916589956e-39], [-9.66934342634258e-38, -8.179808686041104e-37, 5.172576703752637]])
forces =  [[-4.95338864e-33  2.85984026e-33  1.06261551e-32]
 [ 4.95338864e-33 -2.85984026e-33 -1.06261551e-32]]
stress =  [ 1.51184574e-11  1.51184574e-11  1.25068252e-11 -1.74741394e-33
 -6.17675454e-35 -1.54968026e-27]
energy per atom =  -6.469283843430565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0